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/siGdf15_3D-947e2050/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siGdf15_3D-947e2050/inputs/seq.fa: 1 curr_seq: _GGUUCUUAUGCACAGGACAUUUGUGUCCUGUGCAUAAGAACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUUCUUAUGCACAGGACAUUUGUGUCCUGUGCAUAAGAACC 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((....)))))))))))))))))))_ nucl1: 18, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 13, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 12, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 10, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 4, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 2, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 1, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 0, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siGdf15_3D-947e2050/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siGdf15_3D-947e2050/inputs/seq.fa: 1 curr_seq: _GGUUCUUAUGCACAGGACAUUUGUGUCCUGUGCAUAAGAACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUUCUUAUGCACAGGACAUUUGUGUCCUGUGCAUAAGAACC 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((....)))))))))))))))))))_ nucl1: 18, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 13, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 12, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 10, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 4, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 2, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 1, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 0, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siGdf15_3D-947e2050/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siGdf15_3D-947e2050/inputs/seq.fa: 1 curr_seq: _GGUUCUUAUGCACAGGACAUUUGUGUCCUGUGCAUAAGAACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUUCUUAUGCACAGGACAUUUGUGUCCUGUGCAUAAGAACC 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((....)))))))))))))))))))_ nucl1: 18, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 13, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 12, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 10, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 4, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 2, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 1, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 0, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siGdf15_3D-947e2050/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siGdf15_3D-947e2050/inputs/seq.fa: 1 curr_seq: _GGUUCUUAUGCACAGGACAUUUGUGUCCUGUGCAUAAGAACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUUCUUAUGCACAGGACAUUUGUGUCCUGUGCAUAAGAACC 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((....)))))))))))))))))))_ nucl1: 18, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 13, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 12, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 10, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 4, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 2, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 1, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 0, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siGdf15_3D-947e2050/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siGdf15_3D-947e2050/inputs/seq.fa: 1 curr_seq: _GGUUCUUAUGCACAGGACAUUUGUGUCCUGUGCAUAAGAACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUUCUUAUGCACAGGACAUUUGUGUCCUGUGCAUAAGAACC 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((....)))))))))))))))))))_ nucl1: 18, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 13, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 12, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 10, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 4, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 2, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 1, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 0, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siGdf15_3D-947e2050/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siGdf15_3D-947e2050/inputs/seq.fa: 1 curr_seq: _GGUUCUUAUGCACAGGACAUUUGUGUCCUGUGCAUAAGAACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUUCUUAUGCACAGGACAUUUGUGUCCUGUGCAUAAGAACC 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((....)))))))))))))))))))_ nucl1: 18, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 13, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 12, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 10, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 4, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 2, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 1, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 0, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siGdf15_3D-947e2050/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siGdf15_3D-947e2050/inputs/seq.fa: 1 curr_seq: _GGUUCUUAUGCACAGGACAUUUGUGUCCUGUGCAUAAGAACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUUCUUAUGCACAGGACAUUUGUGUCCUGUGCAUAAGAACC 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((....)))))))))))))))))))_ nucl1: 18, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 13, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 12, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 10, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 4, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 2, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 1, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 0, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siGdf15_3D-947e2050/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siGdf15_3D-947e2050/inputs/seq.fa: 1 curr_seq: _GGUUCUUAUGCACAGGACAUUUGUGUCCUGUGCAUAAGAACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUUCUUAUGCACAGGACAUUUGUGUCCUGUGCAUAAGAACC 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((....)))))))))))))))))))_ nucl1: 18, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 13, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 12, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 10, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 4, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 2, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 1, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 0, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siGdf15_3D-947e2050/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siGdf15_3D-947e2050/inputs/seq.fa: 1 curr_seq: _GGUUCUUAUGCACAGGACAUUUGUGUCCUGUGCAUAAGAACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUUCUUAUGCACAGGACAUUUGUGUCCUGUGCAUAAGAACC 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((....)))))))))))))))))))_ nucl1: 18, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 13, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 12, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 10, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 4, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 2, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 1, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 0, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/siGdf15_3D-947e2050/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/siGdf15_3D-947e2050/inputs/seq.fa: 1 curr_seq: _GGUUCUUAUGCACAGGACAUUUGUGUCCUGUGCAUAAGAACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUUCUUAUGCACAGGACAUUUGUGUCCUGUGCAUAAGAACC 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 42 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: 215 n_atoms_counter: 215 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((....)))))))))))))))))))_ nucl1: 18, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 17, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 16, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 15, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 14, chain1: 0, <---> nucl2: 27, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 27 nucl1: 13, chain1: 0, <---> nucl2: 28, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 28 nucl1: 12, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 11, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 10, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 9, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 8, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 7, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 6, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 5, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 4, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 3, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 2, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 1, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 0, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 41 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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: 542.865179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 542.865179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.645114 (E_RNA) where: Base-Base interactions energy: -3.820 where: short stacking energy: -3.820 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 710.510 (S_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: 542.865179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 542.865179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.645114 (E_RNA) where: Base-Base interactions energy: -3.820 where: short stacking energy: -3.820 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 710.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 542.865179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 542.865179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.645114 (E_RNA) where: Base-Base interactions energy: -3.820 where: short stacking energy: -3.820 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 710.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 542.865179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 542.865179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.645114 (E_RNA) where: Base-Base interactions energy: -3.820 where: short stacking energy: -3.820 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 710.510 (S_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: 542.865179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 542.865179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.645114 (E_RNA) where: Base-Base interactions energy: -3.820 where: short stacking energy: -3.820 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 710.510 (S_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: 542.865179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 542.865179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.645114 (E_RNA) where: Base-Base interactions energy: -3.820 where: short stacking energy: -3.820 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 710.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 542.865179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 542.865179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.645114 (E_RNA) where: Base-Base interactions energy: -3.820 where: short stacking energy: -3.820 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 710.510 (S_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: 542.865179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 542.865179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.645114 (E_RNA) where: Base-Base interactions energy: -3.820 where: short stacking energy: -3.820 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 710.510 (S_DIST_RNA) chem. 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: 542.865179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 542.865179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.645114 (E_RNA) where: Base-Base interactions energy: -3.820 where: short stacking energy: -3.820 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 710.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 542.865179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 542.865179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.645114 (E_RNA) where: Base-Base interactions energy: -3.820 where: short stacking energy: -3.820 Base-Backbone interact. energy: -0.000 local terms energy: -163.825570 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -38.470 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 710.510 (S_DIST_RNA) chem. 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: -432.163531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.163531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.317834 (E_RNA) where: Base-Base interactions energy: -315.237 where: short stacking energy: -123.950 Base-Backbone interact. energy: -0.107 local terms energy: -121.973311 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -323.415456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.415456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.671098 (E_RNA) where: Base-Base interactions energy: -221.900 where: short stacking energy: -83.613 Base-Backbone interact. energy: 0.748 local terms energy: -124.519301 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -17.545 Dist. restrs. and SS energy: 22.256 (S_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: -402.731391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.731391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.560304 (E_RNA) where: Base-Base interactions energy: -288.190 where: short stacking energy: -105.499 Base-Backbone interact. energy: -0.372 local terms energy: -116.998032 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 2.829 (S_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: -405.946841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.946841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.460952 (E_RNA) where: Base-Base interactions energy: -302.879 where: short stacking energy: -97.486 Base-Backbone interact. energy: -0.373 local terms energy: -106.209134 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -302.449384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.449384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.769532 (E_RNA) where: Base-Base interactions energy: -202.808 where: short stacking energy: -78.880 Base-Backbone interact. energy: -0.445 local terms energy: -105.516067 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 6.320 (S_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: -348.777369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.777369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.878356 (E_RNA) where: Base-Base interactions energy: -252.350 where: short stacking energy: -98.102 Base-Backbone interact. energy: -0.064 local terms energy: -108.464332 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 12.101 (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: 2 Temperature: 1.200000 Total energy: -373.786284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.786284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.566442 (E_RNA) where: Base-Base interactions energy: -280.251 where: short stacking energy: -102.269 Base-Backbone interact. energy: -0.095 local terms energy: -98.219718 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -21.685 Dist. restrs. and SS energy: 4.780 (S_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: -353.621014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.621014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.685036 (E_RNA) where: Base-Base interactions energy: -255.334 where: short stacking energy: -84.674 Base-Backbone interact. energy: -0.369 local terms energy: -109.982358 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -21.651 Dist. restrs. and SS energy: 12.064 (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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -324.489537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.489537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.392516 (E_RNA) where: Base-Base interactions energy: -241.983 where: short stacking energy: -84.798 Base-Backbone interact. energy: -0.092 local terms energy: -87.317574 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -18.468 Dist. restrs. and SS energy: 4.903 (S_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: -297.888932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.888932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.974443 (E_RNA) where: Base-Base interactions energy: -216.547 where: short stacking energy: -77.190 Base-Backbone interact. energy: -0.474 local terms energy: -94.953559 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -16.814 Dist. restrs. and SS energy: 14.086 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -501.476613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.476613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.612156 (E_RNA) where: Base-Base interactions energy: -357.177 where: short stacking energy: -147.051 Base-Backbone interact. energy: -0.110 local terms energy: -148.326104 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -41.261 Dist. restrs. and SS energy: 4.136 (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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -471.150776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.150776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.088349 (E_RNA) where: Base-Base interactions energy: -342.308 where: short stacking energy: -118.239 Base-Backbone interact. energy: 0.230 local terms energy: -130.010360 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -322.608453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.608453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.461393 (E_RNA) where: Base-Base interactions energy: -248.606 where: short stacking energy: -105.051 Base-Backbone interact. energy: 1.016 local terms energy: -101.871356 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -20.042 Dist. restrs. and SS energy: 26.853 (S_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: -424.101035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.101035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.659249 (E_RNA) where: Base-Base interactions energy: -308.067 where: short stacking energy: -107.843 Base-Backbone interact. energy: -0.158 local terms energy: -120.434412 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 4.558 (S_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: -333.608659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.608659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.086007 (E_RNA) where: Base-Base interactions energy: -234.241 where: short stacking energy: -94.834 Base-Backbone interact. energy: -0.433 local terms energy: -108.412339 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -18.394 Dist. restrs. and SS energy: 9.477 (S_DIST_RNA) chem. 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: -438.768636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.768636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.669760 (E_RNA) where: Base-Base interactions energy: -319.393 where: short stacking energy: -115.330 Base-Backbone interact. energy: -0.025 local terms energy: -122.251708 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -27.472 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -389.418980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.418980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.937272 (E_RNA) where: Base-Base interactions energy: -272.777 where: short stacking energy: -110.887 Base-Backbone interact. energy: -0.136 local terms energy: -126.024857 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -30.442 Dist. restrs. and SS energy: 9.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -473.509196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.509196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.773995 (E_RNA) where: Base-Base interactions energy: -355.957 where: short stacking energy: -129.221 Base-Backbone interact. energy: -0.052 local terms energy: -120.764541 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 3.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -402.026129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.026129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.723229 (E_RNA) where: Base-Base interactions energy: -299.586 where: short stacking energy: -114.192 Base-Backbone interact. energy: -0.389 local terms energy: -106.747414 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -31.029 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -319.706157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.706157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.163517 (E_RNA) where: Base-Base interactions energy: -238.758 where: short stacking energy: -96.337 Base-Backbone interact. energy: -1.113 local terms energy: -104.293345 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -21.748 Dist. restrs. and SS energy: 24.457 (S_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: 4 Temperature: 0.900000 Total energy: -488.458372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.458372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.671333 (E_RNA) where: Base-Base interactions energy: -349.265 where: short stacking energy: -130.276 Base-Backbone interact. energy: -0.836 local terms energy: -139.570916 where: bonds (distance) C4'-P energy: -30.468 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -31.115 Dist. restrs. and SS energy: 1.213 (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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -516.016495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.016495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.873363 (E_RNA) where: Base-Base interactions energy: -375.847 where: short stacking energy: -141.801 Base-Backbone interact. energy: -0.506 local terms energy: -143.520011 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 3.857 (S_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: -424.612586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.612586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.721527 (E_RNA) where: Base-Base interactions energy: -307.193 where: short stacking energy: -123.351 Base-Backbone interact. energy: -1.459 local terms energy: -120.069534 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 4.109 (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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -341.841388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.841388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.955565 (E_RNA) where: Base-Base interactions energy: -246.064 where: short stacking energy: -81.399 Base-Backbone interact. energy: 1.130 local terms energy: -105.021277 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -15.727 Dist. restrs. and SS energy: 8.114 (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: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -473.208550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.208550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.801309 (E_RNA) where: Base-Base interactions energy: -358.259 where: short stacking energy: -133.284 Base-Backbone interact. energy: -0.040 local terms energy: -115.502139 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -29.798 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -339.965288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.965288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.879538 (E_RNA) where: Base-Base interactions energy: -227.716 where: short stacking energy: -92.299 Base-Backbone interact. energy: -0.204 local terms energy: -119.960459 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 7.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -480.242795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.242795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.447963 (E_RNA) where: Base-Base interactions energy: -345.095 where: short stacking energy: -135.454 Base-Backbone interact. energy: 0.159 local terms energy: -139.511284 where: bonds (distance) C4'-P energy: -31.430 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -438.954630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.954630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.193512 (E_RNA) where: Base-Base interactions energy: -320.581 where: short stacking energy: -127.373 Base-Backbone interact. energy: 0.828 local terms energy: -124.440784 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 5.239 (S_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: 4 Temperature: 1.300000 Total energy: -430.512665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.512665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.293015 (E_RNA) where: Base-Base interactions energy: -321.092 where: short stacking energy: -124.894 Base-Backbone interact. energy: -0.132 local terms energy: -115.068134 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 5.780 (S_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: 4 Temperature: 1.350000 Total energy: -405.706824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.706824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.773275 (E_RNA) where: Base-Base interactions energy: -294.733 where: short stacking energy: -108.029 Base-Backbone interact. energy: 0.462 local terms energy: -115.501755 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -25.677 Dist. restrs. and SS energy: 4.066 (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: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -506.774504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.774504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.401142 (E_RNA) where: Base-Base interactions energy: -360.451 where: short stacking energy: -137.572 Base-Backbone interact. energy: -1.258 local terms energy: -146.692548 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -523.226811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.226811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.844243 (E_RNA) where: Base-Base interactions energy: -375.327 where: short stacking energy: -146.713 Base-Backbone interact. energy: -0.051 local terms energy: -151.465895 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -39.750 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -438.762658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.762658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.465135 (E_RNA) where: Base-Base interactions energy: -321.512 where: short stacking energy: -121.598 Base-Backbone interact. energy: -0.122 local terms energy: -121.830960 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -27.690 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -492.012926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.012926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.356704 (E_RNA) where: Base-Base interactions energy: -362.778 where: short stacking energy: -132.749 Base-Backbone interact. energy: -0.116 local terms energy: -129.462529 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -29.482 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -351.827893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.827893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.761752 (E_RNA) where: Base-Base interactions energy: -258.818 where: short stacking energy: -93.285 Base-Backbone interact. energy: -1.532 local terms energy: -104.412072 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -25.557 Dist. restrs. and SS energy: 12.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -493.862711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.862711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.363189 (E_RNA) where: Base-Base interactions energy: -355.351 where: short stacking energy: -126.420 Base-Backbone interact. energy: 3.387 local terms energy: -143.399248 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -385.449573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.449573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.737048 (E_RNA) where: Base-Base interactions energy: -271.375 where: short stacking energy: -103.337 Base-Backbone interact. energy: -0.799 local terms energy: -124.563547 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 11.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -469.565787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.565787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.088223 (E_RNA) where: Base-Base interactions energy: -343.710 where: short stacking energy: -128.488 Base-Backbone interact. energy: -0.169 local terms energy: -134.209596 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 8.522 (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: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -514.608692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.608692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.963518 (E_RNA) where: Base-Base interactions energy: -378.062 where: short stacking energy: -145.438 Base-Backbone interact. energy: -0.086 local terms energy: -136.816101 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -43.897 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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -438.879110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.879110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.297555 (E_RNA) where: Base-Base interactions energy: -314.608 where: short stacking energy: -122.846 Base-Backbone interact. energy: -0.054 local terms energy: -127.634967 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -544.850081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.850081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.962853 (E_RNA) where: Base-Base interactions energy: -394.673 where: short stacking energy: -154.964 Base-Backbone interact. energy: -0.987 local terms energy: -149.303028 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -43.613 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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -511.321364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.321364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.768239 (E_RNA) where: Base-Base interactions energy: -373.689 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.134 local terms energy: -138.945288 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -505.340424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.340424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.742247 (E_RNA) where: Base-Base interactions energy: -375.922 where: short stacking energy: -140.345 Base-Backbone interact. energy: 0.304 local terms energy: -130.124656 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -34.420 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: 4, replica: 4 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -450.796201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.796201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.548080 (E_RNA) where: Base-Base interactions energy: -325.109 where: short stacking energy: -121.847 Base-Backbone interact. energy: -0.486 local terms energy: -127.953538 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -28.414 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -499.272112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.272112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.493923 (E_RNA) where: Base-Base interactions energy: -361.451 where: short stacking energy: -132.981 Base-Backbone interact. energy: 2.397 local terms energy: -141.439829 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -39.590 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -370.087877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.087877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.910214 (E_RNA) where: Base-Base interactions energy: -266.006 where: short stacking energy: -107.703 Base-Backbone interact. energy: -0.190 local terms energy: -113.713909 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -24.544 Dist. restrs. and SS energy: 9.822 (S_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: 6 Temperature: 1.200000 Total energy: -500.605450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.605450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.953709 (E_RNA) where: Base-Base interactions energy: -358.400 where: short stacking energy: -138.175 Base-Backbone interact. energy: -0.031 local terms energy: -142.522663 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -43.012 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -342.821896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.821896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.650510 (E_RNA) where: Base-Base interactions energy: -257.885 where: short stacking energy: -98.029 Base-Backbone interact. energy: -0.074 local terms energy: -101.690572 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 16.829 (S_DIST_RNA) chem. 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: -524.470802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.470802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.670046 (E_RNA) where: Base-Base interactions energy: -383.974 where: short stacking energy: -145.683 Base-Backbone interact. energy: -0.020 local terms energy: -140.676148 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -43.606 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -445.680099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.680099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.240347 (E_RNA) where: Base-Base interactions energy: -321.819 where: short stacking energy: -126.583 Base-Backbone interact. energy: -0.153 local terms energy: -128.267897 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. 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: -557.075546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.075546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.355786 (E_RNA) where: Base-Base interactions energy: -400.429 where: short stacking energy: -161.802 Base-Backbone interact. energy: -0.345 local terms energy: -156.581411 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -47.717 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: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -502.310817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.310817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.840763 (E_RNA) where: Base-Base interactions energy: -371.539 where: short stacking energy: -146.378 Base-Backbone interact. energy: -0.010 local terms energy: -131.291919 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -37.789 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: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -501.428792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.428792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.184077 (E_RNA) where: Base-Base interactions energy: -358.443 where: short stacking energy: -132.318 Base-Backbone interact. energy: -0.019 local terms energy: -143.721689 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.755 (S_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: 7 Temperature: 1.050000 Total energy: -505.520235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.520235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.266764 (E_RNA) where: Base-Base interactions energy: -356.797 where: short stacking energy: -127.818 Base-Backbone interact. energy: -0.103 local terms energy: -149.366893 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -34.061 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: 5, replica: 4 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -460.429214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.429214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.259464 (E_RNA) where: Base-Base interactions energy: -345.172 where: short stacking energy: -129.923 Base-Backbone interact. energy: 1.817 local terms energy: -119.904187 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -29.142 Dist. restrs. and SS energy: 2.830 (S_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: 7 Temperature: 1.150000 Total energy: -524.371927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.371927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.977262 (E_RNA) where: Base-Base interactions energy: -375.863 where: short stacking energy: -146.449 Base-Backbone interact. energy: -0.013 local terms energy: -149.101180 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -43.066 Dist. restrs. and SS energy: 0.605 (S_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: 7 Temperature: 1.200000 Total energy: -358.274183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.274183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.217973 (E_RNA) where: Base-Base interactions energy: -248.760 where: short stacking energy: -85.768 Base-Backbone interact. energy: -0.318 local terms energy: -114.140162 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 4.944 (S_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: 7 Temperature: 1.250000 Total energy: -526.774379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.774379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.058531 (E_RNA) where: Base-Base interactions energy: -387.284 where: short stacking energy: -153.832 Base-Backbone interact. energy: -0.015 local terms energy: -139.760142 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -387.015751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.015751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.782747 (E_RNA) where: Base-Base interactions energy: -273.666 where: short stacking energy: -105.243 Base-Backbone interact. energy: 2.258 local terms energy: -120.374511 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -31.483 Dist. restrs. and SS energy: 4.767 (S_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: 7 Temperature: 1.350000 Total energy: -407.970932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.970932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.772420 (E_RNA) where: Base-Base interactions energy: -294.793 where: short stacking energy: -121.470 Base-Backbone interact. energy: -0.210 local terms energy: -122.769863 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -31.390 Dist. restrs. and SS energy: 9.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -552.747388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.747388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.916059 (E_RNA) where: Base-Base interactions energy: -398.473 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.052 local terms energy: -154.391180 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -45.493 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -506.604508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.604508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.143632 (E_RNA) where: Base-Base interactions energy: -383.065 where: short stacking energy: -146.024 Base-Backbone interact. energy: 0.887 local terms energy: -124.965029 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -34.139 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -509.907025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.907025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.597370 (E_RNA) where: Base-Base interactions energy: -368.244 where: short stacking energy: -134.086 Base-Backbone interact. energy: 0.508 local terms energy: -144.861254 where: bonds (distance) C4'-P energy: -31.148 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -491.051338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.051338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.059909 (E_RNA) where: Base-Base interactions energy: -351.093 where: short stacking energy: -131.818 Base-Backbone interact. energy: -0.072 local terms energy: -140.895283 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -40.086 Dist. restrs. and SS energy: 1.009 (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: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -535.208826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.208826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.348916 (E_RNA) where: Base-Base interactions energy: -389.745 where: short stacking energy: -147.201 Base-Backbone interact. energy: -0.001 local terms energy: -145.602724 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -44.050 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -458.203066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.203066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.277151 (E_RNA) where: Base-Base interactions energy: -331.333 where: short stacking energy: -123.016 Base-Backbone interact. energy: -0.065 local terms energy: -130.879751 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -33.124 Dist. restrs. and SS energy: 4.074 (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: 6 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -535.794977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.794977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.945275 (E_RNA) where: Base-Base interactions energy: -379.929 where: short stacking energy: -143.841 Base-Backbone interact. energy: -0.020 local terms energy: -155.996125 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -47.213 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: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -418.416379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.416379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.378732 (E_RNA) where: Base-Base interactions energy: -307.533 where: short stacking energy: -113.846 Base-Backbone interact. energy: -0.200 local terms energy: -112.645396 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -415.738795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.738795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.015532 (E_RNA) where: Base-Base interactions energy: -319.412 where: short stacking energy: -123.343 Base-Backbone interact. energy: 2.815 local terms energy: -107.417971 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -30.462 Dist. restrs. and SS energy: 8.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -413.300008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.300008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.460670 (E_RNA) where: Base-Base interactions energy: -296.122 where: short stacking energy: -111.006 Base-Backbone interact. energy: -0.082 local terms energy: -122.256989 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 5.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -554.991065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.991065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.156782 (E_RNA) where: Base-Base interactions energy: -401.207 where: short stacking energy: -156.063 Base-Backbone interact. energy: 2.823 local terms energy: -156.773537 where: bonds (distance) C4'-P energy: -31.145 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -523.174942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.174942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.822212 (E_RNA) where: Base-Base interactions energy: -379.810 where: short stacking energy: -146.362 Base-Backbone interact. energy: -0.036 local terms energy: -144.975909 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 1.647 (S_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: 9 Temperature: 1.000000 Total energy: -511.606358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.606358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.064642 (E_RNA) where: Base-Base interactions energy: -369.045 where: short stacking energy: -138.567 Base-Backbone interact. energy: -0.123 local terms energy: -142.896508 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -554.971824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.971824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.496748 (E_RNA) where: Base-Base interactions energy: -398.532 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.162 local terms energy: -156.802702 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -483.154214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.154214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.645834 (E_RNA) where: Base-Base interactions energy: -343.095 where: short stacking energy: -128.957 Base-Backbone interact. energy: -0.123 local terms energy: -140.428045 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -36.756 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -529.439475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.439475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.824855 (E_RNA) where: Base-Base interactions energy: -380.670 where: short stacking energy: -148.271 Base-Backbone interact. energy: -0.311 local terms energy: -148.843207 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -41.451 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: 7, replica: 4 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -468.738442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.738442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.717448 (E_RNA) where: Base-Base interactions energy: -354.742 where: short stacking energy: -134.849 Base-Backbone interact. energy: -0.120 local terms energy: -114.855322 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 0.979 (S_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: 9 Temperature: 1.250000 Total energy: -445.136049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.136049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.075457 (E_RNA) where: Base-Base interactions energy: -324.553 where: short stacking energy: -122.797 Base-Backbone interact. energy: -0.526 local terms energy: -124.996782 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 4.939 (S_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: 9 Temperature: 1.300000 Total energy: -402.947348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.947348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.827220 (E_RNA) where: Base-Base interactions energy: -284.052 where: short stacking energy: -121.375 Base-Backbone interact. energy: -0.207 local terms energy: -126.568291 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -34.571 Dist. restrs. and SS energy: 7.880 (S_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: 9 Temperature: 1.350000 Total energy: -497.719752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.719752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.124554 (E_RNA) where: Base-Base interactions energy: -370.488 where: short stacking energy: -148.742 Base-Backbone interact. energy: -0.295 local terms energy: -127.341558 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -28.983 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -47.545 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: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -561.504167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.504167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.859411 (E_RNA) where: Base-Base interactions energy: -403.492 where: short stacking energy: -164.139 Base-Backbone interact. energy: -0.097 local terms energy: -158.270262 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -47.419 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: 2, replica: 9 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -516.768140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.768140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.460148 (E_RNA) where: Base-Base interactions energy: -372.346 where: short stacking energy: -141.771 Base-Backbone interact. energy: -0.040 local terms energy: -145.074023 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 0.692 (S_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: 10 Temperature: 1.000000 Total energy: -561.786407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.786407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.015090 (E_RNA) where: Base-Base interactions energy: -408.476 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.091 local terms energy: -153.447789 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -533.005762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.005762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.282751 (E_RNA) where: Base-Base interactions energy: -398.192 where: short stacking energy: -156.555 Base-Backbone interact. energy: -0.212 local terms energy: -134.878901 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -41.023 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -545.946184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.946184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.110699 (E_RNA) where: Base-Base interactions energy: -399.026 where: short stacking energy: -158.829 Base-Backbone interact. energy: -0.100 local terms energy: -146.985414 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -44.452 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -478.055029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.055029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.752449 (E_RNA) where: Base-Base interactions energy: -329.124 where: short stacking energy: -124.335 Base-Backbone interact. energy: -1.547 local terms energy: -150.081105 where: bonds (distance) C4'-P energy: -31.617 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -33.632 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -504.539773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.539773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.675051 (E_RNA) where: Base-Base interactions energy: -377.994 where: short stacking energy: -142.596 Base-Backbone interact. energy: 0.313 local terms energy: -126.993794 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -38.010 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: 10 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -464.949378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.949378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.765525 (E_RNA) where: Base-Base interactions energy: -335.729 where: short stacking energy: -120.527 Base-Backbone interact. energy: -0.145 local terms energy: -133.891560 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 4.816 (S_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: 10 Temperature: 1.300000 Total energy: -508.515573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.515573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.758541 (E_RNA) where: Base-Base interactions energy: -377.339 where: short stacking energy: -154.390 Base-Backbone interact. energy: -0.014 local terms energy: -131.405554 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -48.029 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: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -404.555259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.555259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.126680 (E_RNA) where: Base-Base interactions energy: -307.364 where: short stacking energy: -113.309 Base-Backbone interact. energy: -0.203 local terms energy: -108.560176 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -25.532 Dist. restrs. and SS energy: 11.571 (S_DIST_RNA) chem. 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: -566.832320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.832320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.307341 (E_RNA) where: Base-Base interactions energy: -410.307 where: short stacking energy: -160.227 Base-Backbone interact. energy: -0.043 local terms energy: -156.957368 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -44.377 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: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -572.930078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.930078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.340901 (E_RNA) where: Base-Base interactions energy: -405.996 where: short stacking energy: -165.362 Base-Backbone interact. energy: -0.104 local terms energy: -167.240995 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -49.878 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: 3, replica: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -515.377872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.377872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.692712 (E_RNA) where: Base-Base interactions energy: -381.215 where: short stacking energy: -145.009 Base-Backbone interact. energy: 0.061 local terms energy: -134.538797 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -37.437 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: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -553.144684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.144684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.172870 (E_RNA) where: Base-Base interactions energy: -391.888 where: short stacking energy: -153.273 Base-Backbone interact. energy: -0.050 local terms energy: -161.235416 where: bonds (distance) C4'-P energy: -28.753 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -47.119 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: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -520.733551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.733551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.097304 (E_RNA) where: Base-Base interactions energy: -383.282 where: short stacking energy: -148.263 Base-Backbone interact. energy: -0.145 local terms energy: -137.670484 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -546.746911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.746911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.077513 (E_RNA) where: Base-Base interactions energy: -395.732 where: short stacking energy: -153.026 Base-Backbone interact. energy: -0.198 local terms energy: -151.148225 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -44.869 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: 11 Temperature: 1.200000 Total energy: -486.244095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.244095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.644460 (E_RNA) where: Base-Base interactions energy: -339.776 where: short stacking energy: -129.912 Base-Backbone interact. energy: 0.217 local terms energy: -149.086139 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -40.754 Dist. restrs. and SS energy: 2.400 (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: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -522.551207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.551207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.705006 (E_RNA) where: Base-Base interactions energy: -387.063 where: short stacking energy: -150.667 Base-Backbone interact. energy: -0.112 local terms energy: -135.529767 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -460.474475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.474475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.190499 (E_RNA) where: Base-Base interactions energy: -328.281 where: short stacking energy: -114.462 Base-Backbone interact. energy: -0.600 local terms energy: -132.310086 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 0.716 (S_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: 11 Temperature: 1.350000 Total energy: -407.035115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.035115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.823229 (E_RNA) where: Base-Base interactions energy: -293.092 where: short stacking energy: -111.676 Base-Backbone interact. energy: -0.123 local terms energy: -117.608289 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -7.529 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -574.698230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.698230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.859785 (E_RNA) where: Base-Base interactions energy: -413.102 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.011 local terms energy: -161.747142 where: bonds (distance) C4'-P energy: -29.653 bonds (distance) P-C4' energy: -31.049 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -46.580 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: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -556.531534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.531534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.920921 (E_RNA) where: Base-Base interactions energy: -392.506 where: short stacking energy: -158.333 Base-Backbone interact. energy: -0.105 local terms energy: -164.310795 where: bonds (distance) C4'-P energy: -33.126 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -47.680 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: 3, replica: 6 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -554.196608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.196608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.295014 (E_RNA) where: Base-Base interactions energy: -391.455 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.669 local terms energy: -162.171681 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -514.010592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.010592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.401329 (E_RNA) where: Base-Base interactions energy: -380.861 where: short stacking energy: -141.867 Base-Backbone interact. energy: 4.614 local terms energy: -138.153541 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -35.234 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: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -541.140932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.140932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.600972 (E_RNA) where: Base-Base interactions energy: -388.034 where: short stacking energy: -149.877 Base-Backbone interact. energy: 0.107 local terms energy: -153.674783 where: bonds (distance) C4'-P energy: -32.374 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -527.976901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.976901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.150746 (E_RNA) where: Base-Base interactions energy: -388.836 where: short stacking energy: -150.244 Base-Backbone interact. energy: -0.059 local terms energy: -139.255301 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -529.995583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.995583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.915584 (E_RNA) where: Base-Base interactions energy: -382.644 where: short stacking energy: -149.852 Base-Backbone interact. energy: -0.327 local terms energy: -147.944788 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -42.441 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -467.981041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.981041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.238348 (E_RNA) where: Base-Base interactions energy: -340.321 where: short stacking energy: -124.707 Base-Backbone interact. energy: -0.059 local terms energy: -128.857863 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -471.935177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.935177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.417665 (E_RNA) where: Base-Base interactions energy: -349.175 where: short stacking energy: -130.776 Base-Backbone interact. energy: -1.311 local terms energy: -122.931834 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 1.482 (S_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: 12 Temperature: 1.350000 Total energy: -411.527752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.527752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.883845 (E_RNA) where: Base-Base interactions energy: -310.606 where: short stacking energy: -106.445 Base-Backbone interact. energy: -0.355 local terms energy: -102.922658 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -569.486801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.486801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.547387 (E_RNA) where: Base-Base interactions energy: -410.559 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.268 local terms energy: -158.720049 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -564.609857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.609857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.940870 (E_RNA) where: Base-Base interactions energy: -402.439 where: short stacking energy: -159.072 Base-Backbone interact. energy: -0.071 local terms energy: -162.431274 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -47.423 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -554.114153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.114153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.639532 (E_RNA) where: Base-Base interactions energy: -401.275 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.002 local terms energy: -153.362201 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -542.809121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.809121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.059338 (E_RNA) where: Base-Base interactions energy: -402.079 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.018 local terms energy: -140.962709 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -43.560 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -499.507570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.507570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.708996 (E_RNA) where: Base-Base interactions energy: -366.647 where: short stacking energy: -137.688 Base-Backbone interact. energy: 1.016 local terms energy: -134.078371 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -34.621 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: 13 Temperature: 1.150000 Total energy: -540.032217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.032217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.215285 (E_RNA) where: Base-Base interactions energy: -389.105 where: short stacking energy: -145.826 Base-Backbone interact. energy: -0.966 local terms energy: -150.144103 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -44.476 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: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -515.039789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.039789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.792437 (E_RNA) where: Base-Base interactions energy: -376.290 where: short stacking energy: -146.845 Base-Backbone interact. energy: -0.121 local terms energy: -139.380915 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 0.753 (S_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: 13 Temperature: 1.250000 Total energy: -480.954351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.954351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.526597 (E_RNA) where: Base-Base interactions energy: -351.361 where: short stacking energy: -131.907 Base-Backbone interact. energy: -0.591 local terms energy: -129.574526 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -24.099 tors. eta vs tors. theta energy: -35.492 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: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -500.801744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.801744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.114504 (E_RNA) where: Base-Base interactions energy: -381.142 where: short stacking energy: -149.310 Base-Backbone interact. energy: -0.220 local terms energy: -119.752097 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -43.375 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: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -408.570291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.570291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.074538 (E_RNA) where: Base-Base interactions energy: -304.598 where: short stacking energy: -101.688 Base-Backbone interact. energy: 0.668 local terms energy: -108.145080 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. 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: -576.189441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.189441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.375008 (E_RNA) where: Base-Base interactions energy: -415.118 where: short stacking energy: -161.349 Base-Backbone interact. energy: -0.200 local terms energy: -161.056311 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -47.154 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: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -560.911458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.911458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.125356 (E_RNA) where: Base-Base interactions energy: -397.728 where: short stacking energy: -161.154 Base-Backbone interact. energy: -0.078 local terms energy: -163.319943 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -52.008 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: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -554.012287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.012287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.348990 (E_RNA) where: Base-Base interactions energy: -396.875 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.031 local terms energy: -157.443623 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -46.662 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: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -545.951904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.951904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.321732 (E_RNA) where: Base-Base interactions energy: -398.507 where: short stacking energy: -152.626 Base-Backbone interact. energy: -0.421 local terms energy: -147.393809 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -44.551 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: 5, replica: 5 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -548.003571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.003571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.106207 (E_RNA) where: Base-Base interactions energy: -399.337 where: short stacking energy: -155.107 Base-Backbone interact. energy: -0.050 local terms energy: -148.719634 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -48.990 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: 14 Temperature: 1.150000 Total energy: -496.160637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.160637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.641469 (E_RNA) where: Base-Base interactions energy: -363.683 where: short stacking energy: -127.391 Base-Backbone interact. energy: 2.473 local terms energy: -135.431044 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -536.226358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.226358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.691304 (E_RNA) where: Base-Base interactions energy: -385.759 where: short stacking energy: -152.277 Base-Backbone interact. energy: -0.114 local terms energy: -150.817493 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -47.229 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: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -481.246217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.246217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.573370 (E_RNA) where: Base-Base interactions energy: -343.547 where: short stacking energy: -130.870 Base-Backbone interact. energy: -0.625 local terms energy: -138.401258 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -504.593008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.593008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.797233 (E_RNA) where: Base-Base interactions energy: -367.143 where: short stacking energy: -140.711 Base-Backbone interact. energy: -0.102 local terms energy: -137.551346 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -43.947 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: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -407.386723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.386723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.394421 (E_RNA) where: Base-Base interactions energy: -310.519 where: short stacking energy: -110.786 Base-Backbone interact. energy: -0.121 local terms energy: -107.754551 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 11.008 (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: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -570.930662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.930662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.948524 (E_RNA) where: Base-Base interactions energy: -408.262 where: short stacking energy: -162.767 Base-Backbone interact. energy: -0.082 local terms energy: -162.604779 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -51.706 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: 15 Temperature: 0.950000 Total energy: -564.419437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.419437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.963497 (E_RNA) where: Base-Base interactions energy: -408.278 where: short stacking energy: -160.469 Base-Backbone interact. energy: 0.659 local terms energy: -157.344321 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -555.170058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.170058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.366393 (E_RNA) where: Base-Base interactions energy: -401.765 where: short stacking energy: -157.942 Base-Backbone interact. energy: -0.021 local terms energy: -153.580086 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -48.726 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: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -554.623446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.623446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.723743 (E_RNA) where: Base-Base interactions energy: -399.191 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.412 local terms energy: -155.120643 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -45.353 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: 15 Temperature: 1.100000 Total energy: -538.485384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.485384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.730396 (E_RNA) where: Base-Base interactions energy: -383.938 where: short stacking energy: -141.313 Base-Backbone interact. energy: -0.031 local terms energy: -154.761579 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -21.547 tors. eta vs tors. theta energy: -48.368 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: 15 Temperature: 1.150000 Total energy: -529.690397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.690397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.931677 (E_RNA) where: Base-Base interactions energy: -387.644 where: short stacking energy: -152.713 Base-Backbone interact. energy: -0.213 local terms energy: -142.075580 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -47.370 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -500.548622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.548622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.792170 (E_RNA) where: Base-Base interactions energy: -363.508 where: short stacking energy: -139.419 Base-Backbone interact. energy: -0.105 local terms energy: -138.179059 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -525.307208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.307208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.983827 (E_RNA) where: Base-Base interactions energy: -375.360 where: short stacking energy: -142.135 Base-Backbone interact. energy: -0.012 local terms energy: -150.612224 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -483.691723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.691723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.314779 (E_RNA) where: Base-Base interactions energy: -373.022 where: short stacking energy: -137.367 Base-Backbone interact. energy: -0.097 local terms energy: -111.195226 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -414.326460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.326460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.208156 (E_RNA) where: Base-Base interactions energy: -300.276 where: short stacking energy: -115.226 Base-Backbone interact. energy: -0.435 local terms energy: -120.496695 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 6.882 (S_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: 16 Temperature: 0.900000 Total energy: -569.880325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.880325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.259501 (E_RNA) where: Base-Base interactions energy: -413.567 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.001 local terms energy: -156.691638 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -47.364 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: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -563.890862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.890862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.081108 (E_RNA) where: Base-Base interactions energy: -400.376 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.001 local terms energy: -163.703954 where: bonds (distance) C4'-P energy: -30.500 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -561.432612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.432612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.885517 (E_RNA) where: Base-Base interactions energy: -397.379 where: short stacking energy: -159.922 Base-Backbone interact. energy: -0.063 local terms energy: -164.443091 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -24.156 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -550.750557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.750557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.879563 (E_RNA) where: Base-Base interactions energy: -393.982 where: short stacking energy: -152.631 Base-Backbone interact. energy: -0.098 local terms energy: -156.800312 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -45.797 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: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -548.614596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.614596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.917465 (E_RNA) where: Base-Base interactions energy: -400.561 where: short stacking energy: -159.088 Base-Backbone interact. energy: -0.058 local terms energy: -148.298241 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -535.725213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.725213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.844086 (E_RNA) where: Base-Base interactions energy: -380.614 where: short stacking energy: -149.912 Base-Backbone interact. energy: -0.018 local terms energy: -155.212599 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -549.270947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.270947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.491345 (E_RNA) where: Base-Base interactions energy: -396.912 where: short stacking energy: -154.050 Base-Backbone interact. energy: -0.039 local terms energy: -152.539861 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -47.002 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: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -476.816904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.816904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.201462 (E_RNA) where: Base-Base interactions energy: -362.351 where: short stacking energy: -126.255 Base-Backbone interact. energy: -0.062 local terms energy: -114.787843 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -34.358 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: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -480.217858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.217858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.089378 (E_RNA) where: Base-Base interactions energy: -352.441 where: short stacking energy: -129.515 Base-Backbone interact. energy: -0.031 local terms energy: -128.617822 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -467.030739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.030739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.642678 (E_RNA) where: Base-Base interactions energy: -340.383 where: short stacking energy: -131.071 Base-Backbone interact. energy: -0.774 local terms energy: -126.485072 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -565.645324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.645324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.163301 (E_RNA) where: Base-Base interactions energy: -406.242 where: short stacking energy: -162.191 Base-Backbone interact. energy: -0.002 local terms energy: -159.919794 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -46.457 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: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -560.011096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.011096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.321677 (E_RNA) where: Base-Base interactions energy: -398.215 where: short stacking energy: -152.951 Base-Backbone interact. energy: -0.094 local terms energy: -162.013073 where: bonds (distance) C4'-P energy: -30.780 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -45.918 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: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -558.634585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.634585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.214864 (E_RNA) where: Base-Base interactions energy: -395.285 where: short stacking energy: -159.561 Base-Backbone interact. energy: -0.002 local terms energy: -163.927788 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -48.903 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -550.079292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.079292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.646474 (E_RNA) where: Base-Base interactions energy: -399.078 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.083 local terms energy: -151.486159 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -542.406135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.406135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.541363 (E_RNA) where: Base-Base interactions energy: -398.408 where: short stacking energy: -156.034 Base-Backbone interact. energy: -0.065 local terms energy: -144.068185 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -47.971 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: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -538.110800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.110800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.818920 (E_RNA) where: Base-Base interactions energy: -379.136 where: short stacking energy: -155.556 Base-Backbone interact. energy: -0.043 local terms energy: -159.639767 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -535.944769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.944769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.089052 (E_RNA) where: Base-Base interactions energy: -390.672 where: short stacking energy: -154.201 Base-Backbone interact. energy: -0.109 local terms energy: -145.308564 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -48.739 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: 17 Temperature: 1.250000 Total energy: -500.449945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.449945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.911690 (E_RNA) where: Base-Base interactions energy: -372.087 where: short stacking energy: -142.900 Base-Backbone interact. energy: -0.383 local terms energy: -128.441626 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -36.203 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: 9, replica: 9 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -503.010077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.010077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.777672 (E_RNA) where: Base-Base interactions energy: -358.047 where: short stacking energy: -134.177 Base-Backbone interact. energy: -0.060 local terms energy: -145.670684 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -45.420 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -511.214414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.214414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.165504 (E_RNA) where: Base-Base interactions energy: -371.216 where: short stacking energy: -147.015 Base-Backbone interact. energy: -0.097 local terms energy: -140.851656 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -46.625 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: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -569.024948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.024948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.158248 (E_RNA) where: Base-Base interactions energy: -411.335 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.101 local terms energy: -157.722283 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -563.808559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.808559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.871319 (E_RNA) where: Base-Base interactions energy: -400.689 where: short stacking energy: -159.661 Base-Backbone interact. energy: -0.006 local terms energy: -163.176037 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -46.900 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: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -560.317138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.317138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.391507 (E_RNA) where: Base-Base interactions energy: -397.232 where: short stacking energy: -160.889 Base-Backbone interact. energy: -0.030 local terms energy: -163.129349 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -49.706 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: 18 Temperature: 1.050000 Total energy: -556.446446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.446446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.648161 (E_RNA) where: Base-Base interactions energy: -397.901 where: short stacking energy: -149.189 Base-Backbone interact. energy: -0.004 local terms energy: -158.742689 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -552.999374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.999374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.248858 (E_RNA) where: Base-Base interactions energy: -400.103 where: short stacking energy: -156.066 Base-Backbone interact. energy: -0.010 local terms energy: -153.136073 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -46.834 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: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -535.866650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.866650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.260220 (E_RNA) where: Base-Base interactions energy: -389.803 where: short stacking energy: -152.361 Base-Backbone interact. energy: -0.021 local terms energy: -146.436270 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -529.697321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.697321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.995145 (E_RNA) where: Base-Base interactions energy: -382.414 where: short stacking energy: -150.867 Base-Backbone interact. energy: -0.082 local terms energy: -147.498788 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -498.155245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.155245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.892407 (E_RNA) where: Base-Base interactions energy: -358.110 where: short stacking energy: -145.176 Base-Backbone interact. energy: -0.253 local terms energy: -140.529658 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -44.193 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -518.832947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.832947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.282429 (E_RNA) where: Base-Base interactions energy: -369.509 where: short stacking energy: -147.081 Base-Backbone interact. energy: -0.095 local terms energy: -149.677900 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -48.737 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -498.677474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.677474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.831015 (E_RNA) where: Base-Base interactions energy: -367.311 where: short stacking energy: -134.215 Base-Backbone interact. energy: -0.094 local terms energy: -131.426015 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -41.803 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: 19 Temperature: 0.900000 Total energy: -575.572686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.572686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.598146 (E_RNA) where: Base-Base interactions energy: -420.079 where: short stacking energy: -165.807 Base-Backbone interact. energy: 1.154 local terms energy: -156.672386 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -49.489 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: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -563.582168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.582168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.847386 (E_RNA) where: Base-Base interactions energy: -404.158 where: short stacking energy: -157.173 Base-Backbone interact. energy: -0.001 local terms energy: -159.687741 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -48.396 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: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -559.245124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.245124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.368810 (E_RNA) where: Base-Base interactions energy: -401.826 where: short stacking energy: -156.904 Base-Backbone interact. energy: -0.002 local terms energy: -157.540822 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.435 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: 19 Temperature: 1.050000 Total energy: -550.099934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.099934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.259813 (E_RNA) where: Base-Base interactions energy: -394.768 where: short stacking energy: -154.332 Base-Backbone interact. energy: -0.010 local terms energy: -155.482189 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -44.768 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: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -539.380940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.380940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.616692 (E_RNA) where: Base-Base interactions energy: -383.967 where: short stacking energy: -144.057 Base-Backbone interact. energy: -0.002 local terms energy: -155.648391 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -46.235 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: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -539.407093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.407093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.828083 (E_RNA) where: Base-Base interactions energy: -385.789 where: short stacking energy: -149.139 Base-Backbone interact. energy: -0.059 local terms energy: -154.979447 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 1.421 (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: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -535.732697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.732697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.033138 (E_RNA) where: Base-Base interactions energy: -393.025 where: short stacking energy: -156.035 Base-Backbone interact. energy: -0.046 local terms energy: -142.962540 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -513.060797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.060797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.353206 (E_RNA) where: Base-Base interactions energy: -369.880 where: short stacking energy: -134.507 Base-Backbone interact. energy: 0.602 local terms energy: -144.075521 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -516.369624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.369624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.806417 (E_RNA) where: Base-Base interactions energy: -377.193 where: short stacking energy: -145.834 Base-Backbone interact. energy: 2.700 local terms energy: -142.313614 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -497.921438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.921438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.220307 (E_RNA) where: Base-Base interactions energy: -367.941 where: short stacking energy: -140.664 Base-Backbone interact. energy: -0.023 local terms energy: -130.256599 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -44.099 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -569.609902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.609902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.686297 (E_RNA) where: Base-Base interactions energy: -413.261 where: short stacking energy: -157.835 Base-Backbone interact. energy: -0.032 local terms energy: -156.393417 where: bonds (distance) C4'-P energy: -35.500 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -43.750 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -559.971703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.971703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.101366 (E_RNA) where: Base-Base interactions energy: -401.335 where: short stacking energy: -156.302 Base-Backbone interact. energy: -0.345 local terms energy: -158.421224 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -48.743 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: 20 Temperature: 1.000000 Total energy: -563.713010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.713010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.986512 (E_RNA) where: Base-Base interactions energy: -407.059 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.028 local terms energy: -156.899922 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -46.052 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: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -543.812308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.812308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.266125 (E_RNA) where: Base-Base interactions energy: -398.451 where: short stacking energy: -156.720 Base-Backbone interact. energy: -0.012 local terms energy: -145.802750 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -540.356021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.356021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.602627 (E_RNA) where: Base-Base interactions energy: -391.460 where: short stacking energy: -152.557 Base-Backbone interact. energy: -0.004 local terms energy: -149.138550 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -47.712 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: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -525.866814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.866814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.067931 (E_RNA) where: Base-Base interactions energy: -386.864 where: short stacking energy: -148.476 Base-Backbone interact. energy: -0.187 local terms energy: -139.016352 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -42.930 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: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -529.795567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.795567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.528571 (E_RNA) where: Base-Base interactions energy: -386.127 where: short stacking energy: -145.047 Base-Backbone interact. energy: -0.005 local terms energy: -144.396320 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -536.493490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.493490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.299846 (E_RNA) where: Base-Base interactions energy: -378.583 where: short stacking energy: -148.452 Base-Backbone interact. energy: -0.046 local terms energy: -158.671430 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -510.760140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.760140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.118533 (E_RNA) where: Base-Base interactions energy: -373.678 where: short stacking energy: -148.901 Base-Backbone interact. energy: 0.864 local terms energy: -138.304440 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -43.502 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: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -489.202838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.202838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.418736 (E_RNA) where: Base-Base interactions energy: -359.168 where: short stacking energy: -134.448 Base-Backbone interact. energy: -0.339 local terms energy: -129.911813 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -40.682 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: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -579.506679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.506679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.701999 (E_RNA) where: Base-Base interactions energy: -414.861 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.066 local terms energy: -164.774903 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -26.955 tors. eta vs tors. theta energy: -47.663 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: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -563.865170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.865170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.054844 (E_RNA) where: Base-Base interactions energy: -406.602 where: short stacking energy: -156.448 Base-Backbone interact. energy: -0.002 local terms energy: -157.451756 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -48.146 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -553.663454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.663454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.926516 (E_RNA) where: Base-Base interactions energy: -399.612 where: short stacking energy: -156.458 Base-Backbone interact. energy: -0.013 local terms energy: -154.300924 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -555.043532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.043532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.423693 (E_RNA) where: Base-Base interactions energy: -398.004 where: short stacking energy: -156.012 Base-Backbone interact. energy: -0.015 local terms energy: -157.405469 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -544.107627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.107627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.278166 (E_RNA) where: Base-Base interactions energy: -394.849 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.087 local terms energy: -149.342302 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -45.555 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: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -532.585463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.585463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.835808 (E_RNA) where: Base-Base interactions energy: -387.245 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.046 local terms energy: -145.545129 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -529.913217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.913217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.998258 (E_RNA) where: Base-Base interactions energy: -382.534 where: short stacking energy: -148.012 Base-Backbone interact. energy: -0.296 local terms energy: -147.167995 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -48.562 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: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -522.145135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.145135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.569790 (E_RNA) where: Base-Base interactions energy: -377.704 where: short stacking energy: -146.127 Base-Backbone interact. energy: -0.077 local terms energy: -144.789086 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -521.545739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.545739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.903806 (E_RNA) where: Base-Base interactions energy: -375.121 where: short stacking energy: -151.280 Base-Backbone interact. energy: -0.076 local terms energy: -146.706928 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -47.711 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: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -514.571686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.571686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.063370 (E_RNA) where: Base-Base interactions energy: -379.099 where: short stacking energy: -152.633 Base-Backbone interact. energy: -0.123 local terms energy: -135.841743 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -46.387 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -564.563793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.563793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.788991 (E_RNA) where: Base-Base interactions energy: -395.763 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.553 local terms energy: -168.473224 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -43.636 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: 8 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -567.085413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.085413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.390193 (E_RNA) where: Base-Base interactions energy: -399.761 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.097 local terms energy: -167.531902 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -51.471 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: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -564.440743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.440743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.534044 (E_RNA) where: Base-Base interactions energy: -413.463 where: short stacking energy: -161.589 Base-Backbone interact. energy: -0.030 local terms energy: -151.041294 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -549.654366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.654366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.829797 (E_RNA) where: Base-Base interactions energy: -390.270 where: short stacking energy: -152.989 Base-Backbone interact. energy: -0.087 local terms energy: -159.472546 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -49.507 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: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -542.879655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.879655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.081594 (E_RNA) where: Base-Base interactions energy: -391.473 where: short stacking energy: -153.740 Base-Backbone interact. energy: -0.137 local terms energy: -151.471537 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -47.011 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: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -544.918290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.918290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.264873 (E_RNA) where: Base-Base interactions energy: -393.460 where: short stacking energy: -149.099 Base-Backbone interact. energy: -0.151 local terms energy: -151.653799 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -32.469 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -45.679 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: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -527.138138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.138138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.781091 (E_RNA) where: Base-Base interactions energy: -385.760 where: short stacking energy: -149.094 Base-Backbone interact. energy: -0.003 local terms energy: -142.017639 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -45.093 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -527.802085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.802085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.010644 (E_RNA) where: Base-Base interactions energy: -377.604 where: short stacking energy: -144.573 Base-Backbone interact. energy: -0.022 local terms energy: -150.384880 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -46.205 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: 22 Temperature: 1.300000 Total energy: -526.406055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.406055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.160771 (E_RNA) where: Base-Base interactions energy: -378.199 where: short stacking energy: -152.842 Base-Backbone interact. energy: -0.846 local terms energy: -148.116130 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.755 (S_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: 22 Temperature: 1.350000 Total energy: -500.790554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.790554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.828970 (E_RNA) where: Base-Base interactions energy: -377.320 where: short stacking energy: -143.917 Base-Backbone interact. energy: -0.046 local terms energy: -123.462795 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -47.784 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: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -563.966606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.966606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.059968 (E_RNA) where: Base-Base interactions energy: -403.574 where: short stacking energy: -159.290 Base-Backbone interact. energy: -0.003 local terms energy: -160.483254 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -49.593 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: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -560.396994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.396994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.213236 (E_RNA) where: Base-Base interactions energy: -399.050 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.399 local terms energy: -161.764030 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -564.843676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.843676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.993123 (E_RNA) where: Base-Base interactions energy: -401.401 where: short stacking energy: -158.609 Base-Backbone interact. energy: -0.069 local terms energy: -163.522681 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -46.881 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: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -550.016459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.016459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.306227 (E_RNA) where: Base-Base interactions energy: -401.082 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.098 local terms energy: -149.126747 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -20.947 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -542.258532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.258532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.348083 (E_RNA) where: Base-Base interactions energy: -390.435 where: short stacking energy: -152.931 Base-Backbone interact. energy: -0.105 local terms energy: -151.807443 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -49.087 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: 2 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -541.551098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.551098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.620188 (E_RNA) where: Base-Base interactions energy: -396.265 where: short stacking energy: -153.861 Base-Backbone interact. energy: -0.126 local terms energy: -145.229741 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -46.854 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: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -533.896084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.896084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.246028 (E_RNA) where: Base-Base interactions energy: -382.914 where: short stacking energy: -147.553 Base-Backbone interact. energy: 1.063 local terms energy: -152.395154 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -47.865 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -530.945322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.945322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.095810 (E_RNA) where: Base-Base interactions energy: -384.115 where: short stacking energy: -150.319 Base-Backbone interact. energy: -0.030 local terms energy: -146.950057 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -45.264 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: 23 Temperature: 1.300000 Total energy: -522.475930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.475930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.085626 (E_RNA) where: Base-Base interactions energy: -363.973 where: short stacking energy: -142.964 Base-Backbone interact. energy: -0.686 local terms energy: -158.425882 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -503.680860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.680860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.049647 (E_RNA) where: Base-Base interactions energy: -367.284 where: short stacking energy: -139.043 Base-Backbone interact. energy: -0.616 local terms energy: -136.149522 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -43.262 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: 24 Temperature: 0.900000 Total energy: -559.366934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.366934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.563484 (E_RNA) where: Base-Base interactions energy: -396.028 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.677 local terms energy: -162.857833 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -25.646 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -561.861190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.861190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.146734 (E_RNA) where: Base-Base interactions energy: -411.567 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.001 local terms energy: -150.578475 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -45.434 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: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -560.986263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.986263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.176769 (E_RNA) where: Base-Base interactions energy: -402.074 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.186 local terms energy: -158.916825 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -47.814 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -545.721802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.721802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.338062 (E_RNA) where: Base-Base interactions energy: -393.327 where: short stacking energy: -153.500 Base-Backbone interact. energy: -0.318 local terms energy: -152.693065 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -543.985862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.985862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.268425 (E_RNA) where: Base-Base interactions energy: -390.686 where: short stacking energy: -153.171 Base-Backbone interact. energy: 0.668 local terms energy: -154.250561 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -44.785 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -561.929429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.929429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.079163 (E_RNA) where: Base-Base interactions energy: -407.315 where: short stacking energy: -159.822 Base-Backbone interact. energy: 1.421 local terms energy: -156.185876 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -46.330 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: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -532.916900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.916900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.030105 (E_RNA) where: Base-Base interactions energy: -377.024 where: short stacking energy: -148.277 Base-Backbone interact. energy: 0.294 local terms energy: -156.300320 where: bonds (distance) C4'-P energy: -28.330 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -44.071 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: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -523.495096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.495096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.086150 (E_RNA) where: Base-Base interactions energy: -372.886 where: short stacking energy: -146.893 Base-Backbone interact. energy: -0.368 local terms energy: -150.831878 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -519.461458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.461458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.675359 (E_RNA) where: Base-Base interactions energy: -382.967 where: short stacking energy: -143.515 Base-Backbone interact. energy: -0.510 local terms energy: -136.198206 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -43.333 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -519.624163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.624163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.867429 (E_RNA) where: Base-Base interactions energy: -377.656 where: short stacking energy: -145.824 Base-Backbone interact. energy: -0.127 local terms energy: -142.085230 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -47.360 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: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -573.359353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.359353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.809680 (E_RNA) where: Base-Base interactions energy: -406.477 where: short stacking energy: -158.563 Base-Backbone interact. energy: -0.168 local terms energy: -167.164401 where: bonds (distance) C4'-P energy: -32.833 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -35.837 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -48.177 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: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -555.819858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.819858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.172285 (E_RNA) where: Base-Base interactions energy: -397.957 where: short stacking energy: -154.298 Base-Backbone interact. energy: -0.064 local terms energy: -158.151440 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -557.635187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.635187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.807245 (E_RNA) where: Base-Base interactions energy: -399.902 where: short stacking energy: -155.455 Base-Backbone interact. energy: -0.098 local terms energy: -157.807197 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -48.312 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: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -553.841126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.841126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.093899 (E_RNA) where: Base-Base interactions energy: -396.562 where: short stacking energy: -154.338 Base-Backbone interact. energy: -0.019 local terms energy: -157.512532 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -46.332 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: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -545.296509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.296509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.484082 (E_RNA) where: Base-Base interactions energy: -394.001 where: short stacking energy: -155.963 Base-Backbone interact. energy: -0.030 local terms energy: -151.453025 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -46.053 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: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -540.347089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.347089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.553453 (E_RNA) where: Base-Base interactions energy: -386.255 where: short stacking energy: -147.303 Base-Backbone interact. energy: -1.946 local terms energy: -152.352374 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -47.355 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: 7, replica: 1 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -531.131214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.131214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.930902 (E_RNA) where: Base-Base interactions energy: -384.881 where: short stacking energy: -151.134 Base-Backbone interact. energy: -0.140 local terms energy: -146.910034 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -530.014505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.014505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.379085 (E_RNA) where: Base-Base interactions energy: -382.328 where: short stacking energy: -143.484 Base-Backbone interact. energy: -0.210 local terms energy: -147.840691 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -524.190176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.190176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.674096 (E_RNA) where: Base-Base interactions energy: -377.571 where: short stacking energy: -139.323 Base-Backbone interact. energy: -0.002 local terms energy: -147.100763 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -29.294 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -517.061711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.061711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.638747 (E_RNA) where: Base-Base interactions energy: -369.980 where: short stacking energy: -142.990 Base-Backbone interact. energy: -0.006 local terms energy: -147.652164 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -576.750525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.750525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.982651 (E_RNA) where: Base-Base interactions energy: -415.231 where: short stacking energy: -160.275 Base-Backbone interact. energy: -0.003 local terms energy: -161.749272 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -47.434 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: 26 Temperature: 0.950000 Total energy: -564.093881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.093881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.352173 (E_RNA) where: Base-Base interactions energy: -411.188 where: short stacking energy: -163.830 Base-Backbone interact. energy: -0.002 local terms energy: -153.161840 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -556.724969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.724969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.996247 (E_RNA) where: Base-Base interactions energy: -402.896 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.126 local terms energy: -153.974338 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -47.587 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -548.608341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.608341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.750991 (E_RNA) where: Base-Base interactions energy: -397.146 where: short stacking energy: -154.464 Base-Backbone interact. energy: 0.979 local terms energy: -152.583966 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -47.260 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -540.075977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.075977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.207133 (E_RNA) where: Base-Base interactions energy: -389.232 where: short stacking energy: -147.752 Base-Backbone interact. energy: -0.157 local terms energy: -150.817551 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -40.863 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: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -529.510807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.510807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.128019 (E_RNA) where: Base-Base interactions energy: -384.402 where: short stacking energy: -148.640 Base-Backbone interact. energy: -0.403 local terms energy: -145.323284 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -539.365747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.365747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.614922 (E_RNA) where: Base-Base interactions energy: -388.132 where: short stacking energy: -154.329 Base-Backbone interact. energy: -0.169 local terms energy: -151.313143 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -48.014 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: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -529.909135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.909135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.363714 (E_RNA) where: Base-Base interactions energy: -385.175 where: short stacking energy: -152.668 Base-Backbone interact. energy: -0.001 local terms energy: -145.187356 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -48.178 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: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -518.817494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.817494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.143469 (E_RNA) where: Base-Base interactions energy: -370.845 where: short stacking energy: -146.230 Base-Backbone interact. energy: -0.199 local terms energy: -148.099303 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -46.147 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: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -499.667165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.667165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.110359 (E_RNA) where: Base-Base interactions energy: -369.155 where: short stacking energy: -140.852 Base-Backbone interact. energy: -0.131 local terms energy: -130.824608 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -40.362 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: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -567.089280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.089280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.144265 (E_RNA) where: Base-Base interactions energy: -402.323 where: short stacking energy: -157.439 Base-Backbone interact. energy: -0.083 local terms energy: -164.737485 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -48.750 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -563.449035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.449035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.662533 (E_RNA) where: Base-Base interactions energy: -405.021 where: short stacking energy: -157.604 Base-Backbone interact. energy: -0.104 local terms energy: -158.537296 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -554.513473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.513473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.968913 (E_RNA) where: Base-Base interactions energy: -393.312 where: short stacking energy: -161.694 Base-Backbone interact. energy: -0.244 local terms energy: -161.412517 where: bonds (distance) C4'-P energy: -31.058 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -48.060 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: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -552.047533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.047533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.807792 (E_RNA) where: Base-Base interactions energy: -395.598 where: short stacking energy: -159.963 Base-Backbone interact. energy: -1.025 local terms energy: -156.184648 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -552.471472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.471472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.963326 (E_RNA) where: Base-Base interactions energy: -398.433 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.180 local terms energy: -154.349831 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -539.381061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.381061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.728901 (E_RNA) where: Base-Base interactions energy: -389.096 where: short stacking energy: -156.136 Base-Backbone interact. energy: -0.001 local terms energy: -150.631344 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -531.938831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.938831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.363289 (E_RNA) where: Base-Base interactions energy: -382.308 where: short stacking energy: -147.770 Base-Backbone interact. energy: -0.024 local terms energy: -150.031969 where: bonds (distance) C4'-P energy: -31.214 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -46.898 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -511.467807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.467807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.067543 (E_RNA) where: Base-Base interactions energy: -378.392 where: short stacking energy: -142.773 Base-Backbone interact. energy: -0.002 local terms energy: -133.673165 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -45.174 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -514.958563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.958563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.290641 (E_RNA) where: Base-Base interactions energy: -384.627 where: short stacking energy: -148.746 Base-Backbone interact. energy: -0.300 local terms energy: -130.363755 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -48.655 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: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -501.902028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.902028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.576474 (E_RNA) where: Base-Base interactions energy: -360.898 where: short stacking energy: -138.931 Base-Backbone interact. energy: -0.254 local terms energy: -141.423831 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -26.183 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -571.976778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.976778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.301825 (E_RNA) where: Base-Base interactions energy: -411.924 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.045 local terms energy: -160.332559 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -564.275213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.275213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.357664 (E_RNA) where: Base-Base interactions energy: -408.008 where: short stacking energy: -151.746 Base-Backbone interact. energy: -0.018 local terms energy: -156.331046 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -46.049 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -555.778282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.778282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.028128 (E_RNA) where: Base-Base interactions energy: -402.127 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.003 local terms energy: -153.898236 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -45.202 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: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -559.869399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.869399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.170133 (E_RNA) where: Base-Base interactions energy: -405.418 where: short stacking energy: -161.584 Base-Backbone interact. energy: -0.027 local terms energy: -154.724586 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -48.819 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: 5, replica: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -549.507343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.507343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.576636 (E_RNA) where: Base-Base interactions energy: -399.233 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.050 local terms energy: -150.293384 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -42.315 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: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -538.715044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.715044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.242699 (E_RNA) where: Base-Base interactions energy: -386.505 where: short stacking energy: -152.269 Base-Backbone interact. energy: -0.046 local terms energy: -152.691568 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -523.974087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.974087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.194727 (E_RNA) where: Base-Base interactions energy: -385.922 where: short stacking energy: -146.882 Base-Backbone interact. energy: -0.467 local terms energy: -137.805757 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -518.290120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.290120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.583595 (E_RNA) where: Base-Base interactions energy: -372.078 where: short stacking energy: -144.353 Base-Backbone interact. energy: 1.045 local terms energy: -147.550455 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -44.496 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: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -501.647911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.647911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.045408 (E_RNA) where: Base-Base interactions energy: -355.043 where: short stacking energy: -136.663 Base-Backbone interact. energy: -0.035 local terms energy: -146.966734 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -516.188054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.188054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.521915 (E_RNA) where: Base-Base interactions energy: -370.334 where: short stacking energy: -145.361 Base-Backbone interact. energy: -0.369 local terms energy: -145.819186 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -46.791 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: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -571.528114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.528114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.652360 (E_RNA) where: Base-Base interactions energy: -406.893 where: short stacking energy: -159.526 Base-Backbone interact. energy: -0.615 local terms energy: -164.144891 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -49.768 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: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -562.383578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.383578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.509991 (E_RNA) where: Base-Base interactions energy: -413.021 where: short stacking energy: -163.058 Base-Backbone interact. energy: -0.070 local terms energy: -149.419156 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -554.346042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.346042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.549342 (E_RNA) where: Base-Base interactions energy: -395.200 where: short stacking energy: -161.510 Base-Backbone interact. energy: 0.350 local terms energy: -159.699289 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -548.833008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.833008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.010007 (E_RNA) where: Base-Base interactions energy: -398.200 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.259 local terms energy: -150.550874 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -547.052680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.052680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.341617 (E_RNA) where: Base-Base interactions energy: -391.424 where: short stacking energy: -152.118 Base-Backbone interact. energy: -0.289 local terms energy: -155.628679 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -45.057 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: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -540.019277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.019277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.142361 (E_RNA) where: Base-Base interactions energy: -392.354 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.025 local terms energy: -147.762563 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -45.635 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: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -536.196902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.196902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.282789 (E_RNA) where: Base-Base interactions energy: -392.928 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.024 local terms energy: -143.330911 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -527.152825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.152825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.495436 (E_RNA) where: Base-Base interactions energy: -383.267 where: short stacking energy: -144.383 Base-Backbone interact. energy: -0.014 local terms energy: -144.214809 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -44.945 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: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -517.186086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.186086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.480179 (E_RNA) where: Base-Base interactions energy: -378.340 where: short stacking energy: -149.669 Base-Backbone interact. energy: 0.171 local terms energy: -139.310692 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -509.036606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.036606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.454466 (E_RNA) where: Base-Base interactions energy: -369.680 where: short stacking energy: -148.467 Base-Backbone interact. energy: 0.858 local terms energy: -140.632545 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -570.540426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.540426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.120358 (E_RNA) where: Base-Base interactions energy: -406.748 where: short stacking energy: -168.784 Base-Backbone interact. energy: -0.082 local terms energy: -164.290502 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -565.346945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.346945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.742298 (E_RNA) where: Base-Base interactions energy: -400.067 where: short stacking energy: -149.094 Base-Backbone interact. energy: -0.670 local terms energy: -165.005636 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -49.318 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: 3, replica: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -551.701129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.701129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.934872 (E_RNA) where: Base-Base interactions energy: -397.006 where: short stacking energy: -160.980 Base-Backbone interact. energy: -0.742 local terms energy: -154.187304 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -49.660 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: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -561.102882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.102882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.200471 (E_RNA) where: Base-Base interactions energy: -410.373 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.106 local terms energy: -150.721512 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -48.829 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: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -542.021163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.021163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.516870 (E_RNA) where: Base-Base interactions energy: -387.584 where: short stacking energy: -153.175 Base-Backbone interact. energy: -0.037 local terms energy: -154.895681 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.496 (S_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: 30 Temperature: 1.150000 Total energy: -537.644682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.644682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.135844 (E_RNA) where: Base-Base interactions energy: -387.140 where: short stacking energy: -152.835 Base-Backbone interact. energy: -0.087 local terms energy: -150.908474 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -46.444 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -529.029340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.029340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.466932 (E_RNA) where: Base-Base interactions energy: -383.485 where: short stacking energy: -151.563 Base-Backbone interact. energy: -0.080 local terms energy: -145.902107 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -523.838449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.838449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.201572 (E_RNA) where: Base-Base interactions energy: -376.101 where: short stacking energy: -147.825 Base-Backbone interact. energy: -0.243 local terms energy: -147.857229 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -47.970 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: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -521.855794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.855794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.446243 (E_RNA) where: Base-Base interactions energy: -385.220 where: short stacking energy: -149.595 Base-Backbone interact. energy: 0.586 local terms energy: -137.811820 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -506.733427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.733427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.921424 (E_RNA) where: Base-Base interactions energy: -377.793 where: short stacking energy: -143.445 Base-Backbone interact. energy: -0.007 local terms energy: -129.122212 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -45.892 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: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -569.032613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.032613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.182292 (E_RNA) where: Base-Base interactions energy: -402.829 where: short stacking energy: -158.512 Base-Backbone interact. energy: -0.103 local terms energy: -166.250262 where: bonds (distance) C4'-P energy: -32.002 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -48.476 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: 31 Temperature: 0.950000 Total energy: -562.383942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.383942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.786311 (E_RNA) where: Base-Base interactions energy: -402.931 where: short stacking energy: -153.741 Base-Backbone interact. energy: -0.110 local terms energy: -159.745592 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -33.600 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -48.243 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: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -560.827305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.827305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.014906 (E_RNA) where: Base-Base interactions energy: -414.147 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.081 local terms energy: -146.787014 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -47.739 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: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -546.226923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.226923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.339825 (E_RNA) where: Base-Base interactions energy: -395.014 where: short stacking energy: -151.803 Base-Backbone interact. energy: -0.024 local terms energy: -151.302010 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -543.803001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.803001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.877800 (E_RNA) where: Base-Base interactions energy: -398.183 where: short stacking energy: -161.751 Base-Backbone interact. energy: -0.040 local terms energy: -145.654949 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -49.106 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: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -535.809214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.809214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.097336 (E_RNA) where: Base-Base interactions energy: -392.282 where: short stacking energy: -157.294 Base-Backbone interact. energy: -0.015 local terms energy: -143.799850 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -43.748 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: 1 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -528.648696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.648696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.849744 (E_RNA) where: Base-Base interactions energy: -376.888 where: short stacking energy: -142.356 Base-Backbone interact. energy: -0.264 local terms energy: -151.697259 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -519.067264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.067264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.616333 (E_RNA) where: Base-Base interactions energy: -367.074 where: short stacking energy: -135.828 Base-Backbone interact. energy: -0.175 local terms energy: -152.367877 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -516.553685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.553685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.264540 (E_RNA) where: Base-Base interactions energy: -374.240 where: short stacking energy: -146.399 Base-Backbone interact. energy: -0.116 local terms energy: -142.908597 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -508.227109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.227109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.064515 (E_RNA) where: Base-Base interactions energy: -371.844 where: short stacking energy: -140.518 Base-Backbone interact. energy: 3.065 local terms energy: -140.285975 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 0.837 (S_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: 32 Temperature: 0.900000 Total energy: -572.286771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.286771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.388471 (E_RNA) where: Base-Base interactions energy: -417.356 where: short stacking energy: -164.788 Base-Backbone interact. energy: -0.116 local terms energy: -154.916496 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -50.364 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: 32 Temperature: 0.950000 Total energy: -555.530038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.530038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.903060 (E_RNA) where: Base-Base interactions energy: -403.570 where: short stacking energy: -155.955 Base-Backbone interact. energy: -0.008 local terms energy: -152.325196 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -552.710273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.710273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.234235 (E_RNA) where: Base-Base interactions energy: -400.490 where: short stacking energy: -154.798 Base-Backbone interact. energy: -0.557 local terms energy: -152.187220 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -47.737 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: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -553.992836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.992836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.359724 (E_RNA) where: Base-Base interactions energy: -403.071 where: short stacking energy: -153.654 Base-Backbone interact. energy: -0.131 local terms energy: -151.158264 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -49.182 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: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -541.476640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.476640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.005241 (E_RNA) where: Base-Base interactions energy: -380.005 where: short stacking energy: -146.831 Base-Backbone interact. energy: -0.045 local terms energy: -161.955469 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -529.480986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.480986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.596276 (E_RNA) where: Base-Base interactions energy: -383.880 where: short stacking energy: -147.339 Base-Backbone interact. energy: -0.019 local terms energy: -145.697703 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -47.796 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: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -516.722974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.722974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.582663 (E_RNA) where: Base-Base interactions energy: -374.670 where: short stacking energy: -144.229 Base-Backbone interact. energy: -0.041 local terms energy: -142.871399 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -44.744 Dist. restrs. and SS energy: 0.860 (S_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: 32 Temperature: 1.250000 Total energy: -525.809698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.809698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.004083 (E_RNA) where: Base-Base interactions energy: -384.085 where: short stacking energy: -145.606 Base-Backbone interact. energy: -0.207 local terms energy: -141.712324 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -47.651 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: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -508.844058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.844058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.765674 (E_RNA) where: Base-Base interactions energy: -362.924 where: short stacking energy: -140.073 Base-Backbone interact. energy: -0.739 local terms energy: -146.102948 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.922 (S_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: 32 Temperature: 1.350000 Total energy: -513.487456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.487456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.993645 (E_RNA) where: Base-Base interactions energy: -369.646 where: short stacking energy: -142.366 Base-Backbone interact. energy: -0.167 local terms energy: -144.181180 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -570.283484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.283484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.494990 (E_RNA) where: Base-Base interactions energy: -408.774 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.468 local terms energy: -161.253601 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -50.777 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: 2, replica: 8 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -562.863438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.863438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.034507 (E_RNA) where: Base-Base interactions energy: -395.027 where: short stacking energy: -156.810 Base-Backbone interact. energy: -0.065 local terms energy: -167.942954 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -48.763 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: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -556.723713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.723713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.835286 (E_RNA) where: Base-Base interactions energy: -400.324 where: short stacking energy: -155.135 Base-Backbone interact. energy: 0.322 local terms energy: -156.832956 where: bonds (distance) C4'-P energy: -30.810 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -546.277547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.277547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.574288 (E_RNA) where: Base-Base interactions energy: -393.945 where: short stacking energy: -158.081 Base-Backbone interact. energy: -0.085 local terms energy: -152.544524 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -45.147 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: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -539.469288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.469288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.901019 (E_RNA) where: Base-Base interactions energy: -384.203 where: short stacking energy: -151.564 Base-Backbone interact. energy: -0.309 local terms energy: -155.389162 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -536.233501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.233501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.421058 (E_RNA) where: Base-Base interactions energy: -392.100 where: short stacking energy: -151.844 Base-Backbone interact. energy: -0.003 local terms energy: -144.318174 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -41.749 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: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -530.321685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.321685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.518606 (E_RNA) where: Base-Base interactions energy: -378.465 where: short stacking energy: -151.823 Base-Backbone interact. energy: -0.236 local terms energy: -151.817206 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -522.772740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.772740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.221753 (E_RNA) where: Base-Base interactions energy: -388.240 where: short stacking energy: -152.219 Base-Backbone interact. energy: -0.165 local terms energy: -134.816809 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -517.417308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.417308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.868839 (E_RNA) where: Base-Base interactions energy: -374.673 where: short stacking energy: -140.549 Base-Backbone interact. energy: -0.374 local terms energy: -142.821450 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -512.102428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.102428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.469763 (E_RNA) where: Base-Base interactions energy: -380.160 where: short stacking energy: -145.446 Base-Backbone interact. energy: 0.969 local terms energy: -133.278861 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -44.388 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: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -572.993391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.993391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.232276 (E_RNA) where: Base-Base interactions energy: -406.956 where: short stacking energy: -158.711 Base-Backbone interact. energy: -0.293 local terms energy: -165.982775 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -49.694 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -556.915798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.915798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.070367 (E_RNA) where: Base-Base interactions energy: -395.564 where: short stacking energy: -156.167 Base-Backbone interact. energy: 0.946 local terms energy: -162.452839 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -47.862 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: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -558.582006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.582006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.637501 (E_RNA) where: Base-Base interactions energy: -406.445 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.036 local terms energy: -152.155827 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -48.169 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: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -546.458298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.458298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.616351 (E_RNA) where: Base-Base interactions energy: -388.260 where: short stacking energy: -148.496 Base-Backbone interact. energy: -0.023 local terms energy: -158.333577 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -46.999 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: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -560.355425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.355425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.667264 (E_RNA) where: Base-Base interactions energy: -401.160 where: short stacking energy: -153.705 Base-Backbone interact. energy: -0.338 local terms energy: -159.169925 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -46.590 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: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -538.308502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.308502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.503011 (E_RNA) where: Base-Base interactions energy: -384.195 where: short stacking energy: -145.673 Base-Backbone interact. energy: 0.356 local terms energy: -154.664051 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -45.630 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -528.948564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.948564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.105678 (E_RNA) where: Base-Base interactions energy: -387.668 where: short stacking energy: -147.290 Base-Backbone interact. energy: -0.049 local terms energy: -141.388689 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -523.369507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.369507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.720312 (E_RNA) where: Base-Base interactions energy: -382.301 where: short stacking energy: -147.627 Base-Backbone interact. energy: -0.017 local terms energy: -141.401807 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -517.800985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.800985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.417303 (E_RNA) where: Base-Base interactions energy: -370.458 where: short stacking energy: -145.167 Base-Backbone interact. energy: -0.034 local terms energy: -147.926039 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -46.757 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -510.677692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.677692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.138426 (E_RNA) where: Base-Base interactions energy: -373.346 where: short stacking energy: -148.558 Base-Backbone interact. energy: -0.002 local terms energy: -137.790420 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -48.685 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -576.406100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.406100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.615074 (E_RNA) where: Base-Base interactions energy: -415.265 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.670 local terms energy: -160.679937 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -50.414 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: 35 Temperature: 0.950000 Total energy: -563.606242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.606242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.914206 (E_RNA) where: Base-Base interactions energy: -405.279 where: short stacking energy: -157.525 Base-Backbone interact. energy: -0.002 local terms energy: -158.632734 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -554.961501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.961501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.142823 (E_RNA) where: Base-Base interactions energy: -395.140 where: short stacking energy: -153.576 Base-Backbone interact. energy: -0.184 local terms energy: -159.819316 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -45.320 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: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -541.376985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.376985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.585526 (E_RNA) where: Base-Base interactions energy: -393.412 where: short stacking energy: -153.393 Base-Backbone interact. energy: -2.027 local terms energy: -146.146939 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -20.001 tors. eta vs tors. theta energy: -42.820 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: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -548.185613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.185613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.551645 (E_RNA) where: Base-Base interactions energy: -391.002 where: short stacking energy: -154.049 Base-Backbone interact. energy: 0.326 local terms energy: -157.876036 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -540.035671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.035671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.166885 (E_RNA) where: Base-Base interactions energy: -392.474 where: short stacking energy: -152.384 Base-Backbone interact. energy: -0.075 local terms energy: -147.617315 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -44.017 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: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -527.968438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.968438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.107149 (E_RNA) where: Base-Base interactions energy: -382.503 where: short stacking energy: -146.917 Base-Backbone interact. energy: -0.066 local terms energy: -145.537957 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -531.866159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.866159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.679294 (E_RNA) where: Base-Base interactions energy: -385.998 where: short stacking energy: -150.303 Base-Backbone interact. energy: 0.534 local terms energy: -147.215293 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.813 (S_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: 35 Temperature: 1.300000 Total energy: -507.016816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.016816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.956494 (E_RNA) where: Base-Base interactions energy: -371.661 where: short stacking energy: -151.276 Base-Backbone interact. energy: -0.040 local terms energy: -136.256065 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -499.431360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.431360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.898173 (E_RNA) where: Base-Base interactions energy: -370.501 where: short stacking energy: -139.115 Base-Backbone interact. energy: -0.007 local terms energy: -129.390371 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -44.475 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -569.361709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.361709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.568185 (E_RNA) where: Base-Base interactions energy: -406.730 where: short stacking energy: -160.408 Base-Backbone interact. energy: -0.017 local terms energy: -162.820761 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -563.881871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.881871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.115222 (E_RNA) where: Base-Base interactions energy: -405.246 where: short stacking energy: -159.357 Base-Backbone interact. energy: -0.002 local terms energy: -158.868188 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -561.710623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.710623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.987913 (E_RNA) where: Base-Base interactions energy: -398.693 where: short stacking energy: -157.308 Base-Backbone interact. energy: -0.355 local terms energy: -162.939484 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -50.073 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: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -553.703548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.703548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.856227 (E_RNA) where: Base-Base interactions energy: -401.187 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.101 local terms energy: -153.567996 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -546.385883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.385883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.639053 (E_RNA) where: Base-Base interactions energy: -395.126 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.244 local terms energy: -151.268934 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -540.189239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.189239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.648691 (E_RNA) where: Base-Base interactions energy: -390.419 where: short stacking energy: -152.067 Base-Backbone interact. energy: -0.106 local terms energy: -150.124422 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -47.026 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: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -526.514993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.514993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.104994 (E_RNA) where: Base-Base interactions energy: -384.447 where: short stacking energy: -147.472 Base-Backbone interact. energy: -0.151 local terms energy: -142.506900 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -46.077 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -530.895601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.895601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.346488 (E_RNA) where: Base-Base interactions energy: -380.824 where: short stacking energy: -146.381 Base-Backbone interact. energy: -0.091 local terms energy: -150.431449 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -27.006 tors. eta vs tors. theta energy: -50.178 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: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -522.267657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.267657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.715198 (E_RNA) where: Base-Base interactions energy: -370.471 where: short stacking energy: -143.364 Base-Backbone interact. energy: -0.001 local terms energy: -152.243720 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -508.936625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.936625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.901795 (E_RNA) where: Base-Base interactions energy: -377.954 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.068 local terms energy: -131.879771 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -568.255324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.255324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.647190 (E_RNA) where: Base-Base interactions energy: -403.524 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.001 local terms energy: -165.122136 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -37.500 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -45.680 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: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -568.711840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.711840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.875756 (E_RNA) where: Base-Base interactions energy: -408.637 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.010 local terms energy: -160.228798 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -552.604761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.604761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.927654 (E_RNA) where: Base-Base interactions energy: -399.395 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.482 local terms energy: -153.050175 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -48.523 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: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -555.231926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.231926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.406785 (E_RNA) where: Base-Base interactions energy: -408.690 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.240 local terms energy: -146.477287 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -47.156 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: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -539.921729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.921729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.245469 (E_RNA) where: Base-Base interactions energy: -385.877 where: short stacking energy: -149.004 Base-Backbone interact. energy: -0.045 local terms energy: -154.323639 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -44.409 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: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -532.420147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.420147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.904228 (E_RNA) where: Base-Base interactions energy: -387.247 where: short stacking energy: -151.117 Base-Backbone interact. energy: -0.046 local terms energy: -145.611350 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -45.643 Dist. restrs. and SS energy: 0.484 (S_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: 37 Temperature: 1.200000 Total energy: -529.643307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.643307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.910076 (E_RNA) where: Base-Base interactions energy: -380.161 where: short stacking energy: -153.130 Base-Backbone interact. energy: -0.005 local terms energy: -149.743976 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -523.736846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.736846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.146229 (E_RNA) where: Base-Base interactions energy: -379.073 where: short stacking energy: -147.965 Base-Backbone interact. energy: -0.013 local terms energy: -145.060841 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -527.933640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.933640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.218837 (E_RNA) where: Base-Base interactions energy: -378.563 where: short stacking energy: -148.798 Base-Backbone interact. energy: -0.006 local terms energy: -149.649693 where: bonds (distance) C4'-P energy: -26.701 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -47.515 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: 7 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -519.401980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.401980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.911127 (E_RNA) where: Base-Base interactions energy: -373.266 where: short stacking energy: -148.819 Base-Backbone interact. energy: -0.219 local terms energy: -146.426190 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -573.786545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.786545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.047918 (E_RNA) where: Base-Base interactions energy: -407.890 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.097 local terms energy: -166.061250 where: bonds (distance) C4'-P energy: -30.630 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -47.083 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: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -566.505974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.505974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.612732 (E_RNA) where: Base-Base interactions energy: -401.612 where: short stacking energy: -159.513 Base-Backbone interact. energy: 0.436 local terms energy: -165.436885 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -51.396 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: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -555.720948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.720948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.005461 (E_RNA) where: Base-Base interactions energy: -403.474 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.054 local terms energy: -152.476889 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -47.533 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: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -548.164286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.164286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.463618 (E_RNA) where: Base-Base interactions energy: -394.769 where: short stacking energy: -152.176 Base-Backbone interact. energy: -0.071 local terms energy: -153.624164 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -544.326515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.326515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.824750 (E_RNA) where: Base-Base interactions energy: -397.031 where: short stacking energy: -161.523 Base-Backbone interact. energy: -0.052 local terms energy: -147.741474 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -47.739 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: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -545.933043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.933043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.158761 (E_RNA) where: Base-Base interactions energy: -401.122 where: short stacking energy: -159.199 Base-Backbone interact. energy: -0.280 local terms energy: -144.756816 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -48.296 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: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -524.721337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.721337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.580017 (E_RNA) where: Base-Base interactions energy: -385.457 where: short stacking energy: -157.142 Base-Backbone interact. energy: -0.006 local terms energy: -140.116519 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.859 (S_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: 38 Temperature: 1.250000 Total energy: -529.720884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.720884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.972785 (E_RNA) where: Base-Base interactions energy: -383.440 where: short stacking energy: -149.063 Base-Backbone interact. energy: -0.257 local terms energy: -146.275953 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -46.472 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: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -514.256168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.256168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.518111 (E_RNA) where: Base-Base interactions energy: -384.900 where: short stacking energy: -146.028 Base-Backbone interact. energy: -0.032 local terms energy: -129.586547 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -45.718 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: 10, replica: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -514.929696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.929696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.503850 (E_RNA) where: Base-Base interactions energy: -371.326 where: short stacking energy: -144.134 Base-Backbone interact. energy: -0.030 local terms energy: -144.147903 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -45.636 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -570.107107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.107107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.367194 (E_RNA) where: Base-Base interactions energy: -405.744 where: short stacking energy: -163.924 Base-Backbone interact. energy: -0.096 local terms energy: -164.527815 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -47.426 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: 39 Temperature: 0.950000 Total energy: -560.135395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.135395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.539558 (E_RNA) where: Base-Base interactions energy: -394.943 where: short stacking energy: -154.132 Base-Backbone interact. energy: -0.085 local terms energy: -165.511711 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -563.629950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.629950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.757005 (E_RNA) where: Base-Base interactions energy: -406.079 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.578 local terms energy: -157.099439 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -48.981 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: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -550.589741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.589741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.176233 (E_RNA) where: Base-Base interactions energy: -397.112 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.017 local terms energy: -154.047047 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -46.352 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: 5, replica: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -548.354128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.354128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.760461 (E_RNA) where: Base-Base interactions energy: -396.075 where: short stacking energy: -154.690 Base-Backbone interact. energy: -0.125 local terms energy: -152.559741 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -47.919 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: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -539.973606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.973606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.024902 (E_RNA) where: Base-Base interactions energy: -394.951 where: short stacking energy: -152.793 Base-Backbone interact. energy: -0.000 local terms energy: -145.073787 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -46.045 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: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -534.550718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.550718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.580172 (E_RNA) where: Base-Base interactions energy: -389.395 where: short stacking energy: -147.303 Base-Backbone interact. energy: -0.134 local terms energy: -145.051252 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -45.319 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: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -514.823720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.823720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.308315 (E_RNA) where: Base-Base interactions energy: -379.978 where: short stacking energy: -153.112 Base-Backbone interact. energy: -0.019 local terms energy: -135.311605 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -46.418 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: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -512.953984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.953984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.150822 (E_RNA) where: Base-Base interactions energy: -374.033 where: short stacking energy: -140.655 Base-Backbone interact. energy: 1.462 local terms energy: -140.579229 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -513.965112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.965112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.322330 (E_RNA) where: Base-Base interactions energy: -377.936 where: short stacking energy: -152.388 Base-Backbone interact. energy: -0.011 local terms energy: -136.375150 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -46.123 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -570.800141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.800141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.963464 (E_RNA) where: Base-Base interactions energy: -406.003 where: short stacking energy: -160.635 Base-Backbone interact. energy: -0.359 local terms energy: -164.601398 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -51.066 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: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -560.360700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.360700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.515566 (E_RNA) where: Base-Base interactions energy: -401.384 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.159 local terms energy: -158.972082 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -46.270 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: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -551.847484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.847484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.087394 (E_RNA) where: Base-Base interactions energy: -402.086 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.005 local terms energy: -149.995974 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -544.723645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.723645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.962685 (E_RNA) where: Base-Base interactions energy: -396.317 where: short stacking energy: -156.404 Base-Backbone interact. energy: -0.088 local terms energy: -148.556915 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -541.157383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.157383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.492005 (E_RNA) where: Base-Base interactions energy: -389.276 where: short stacking energy: -153.154 Base-Backbone interact. energy: 0.527 local terms energy: -152.743291 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -47.507 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: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -534.315270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.315270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.685074 (E_RNA) where: Base-Base interactions energy: -393.363 where: short stacking energy: -149.260 Base-Backbone interact. energy: -0.633 local terms energy: -140.689403 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -45.683 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: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -544.257879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.257879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.473301 (E_RNA) where: Base-Base interactions energy: -394.299 where: short stacking energy: -154.215 Base-Backbone interact. energy: -0.003 local terms energy: -150.171156 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -45.349 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -529.256414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.256414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.321472 (E_RNA) where: Base-Base interactions energy: -383.759 where: short stacking energy: -145.961 Base-Backbone interact. energy: -0.009 local terms energy: -145.553555 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -42.936 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: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -510.159366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.159366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.421180 (E_RNA) where: Base-Base interactions energy: -375.383 where: short stacking energy: -142.192 Base-Backbone interact. energy: 0.539 local terms energy: -135.577458 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -42.536 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: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -520.005935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.005935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.372108 (E_RNA) where: Base-Base interactions energy: -376.796 where: short stacking energy: -149.020 Base-Backbone interact. energy: -0.072 local terms energy: -143.503893 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -45.089 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -573.407152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.407152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.561956 (E_RNA) where: Base-Base interactions energy: -404.365 where: short stacking energy: -161.003 Base-Backbone interact. energy: 0.302 local terms energy: -169.498911 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -26.735 tors. eta vs tors. theta energy: -48.904 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: 41 Temperature: 0.950000 Total energy: -569.222609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.222609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.637895 (E_RNA) where: Base-Base interactions energy: -413.661 where: short stacking energy: -167.481 Base-Backbone interact. energy: -0.272 local terms energy: -155.705245 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -47.441 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -557.586057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.586057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.849709 (E_RNA) where: Base-Base interactions energy: -407.050 where: short stacking energy: -156.282 Base-Backbone interact. energy: -0.316 local terms energy: -150.483694 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -47.293 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: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -540.470631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.470631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.779409 (E_RNA) where: Base-Base interactions energy: -391.331 where: short stacking energy: -153.597 Base-Backbone interact. energy: -0.214 local terms energy: -149.234298 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -45.708 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: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -535.739732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.739732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.359852 (E_RNA) where: Base-Base interactions energy: -377.100 where: short stacking energy: -147.696 Base-Backbone interact. energy: -0.253 local terms energy: -159.006862 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -531.313438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.313438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.645142 (E_RNA) where: Base-Base interactions energy: -387.829 where: short stacking energy: -149.845 Base-Backbone interact. energy: -0.022 local terms energy: -143.793590 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -46.183 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: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -537.765920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.765920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.176967 (E_RNA) where: Base-Base interactions energy: -389.519 where: short stacking energy: -154.294 Base-Backbone interact. energy: -0.248 local terms energy: -148.410031 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -47.729 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: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -518.545005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.545005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.839960 (E_RNA) where: Base-Base interactions energy: -377.823 where: short stacking energy: -144.481 Base-Backbone interact. energy: -0.044 local terms energy: -140.973437 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -41.169 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: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -514.971590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.971590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.151308 (E_RNA) where: Base-Base interactions energy: -385.739 where: short stacking energy: -145.424 Base-Backbone interact. energy: 0.153 local terms energy: -129.565655 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -524.188251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.188251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.770667 (E_RNA) where: Base-Base interactions energy: -384.985 where: short stacking energy: -150.791 Base-Backbone interact. energy: -0.101 local terms energy: -139.684690 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -566.957476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.957476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.195224 (E_RNA) where: Base-Base interactions energy: -409.076 where: short stacking energy: -160.705 Base-Backbone interact. energy: 0.325 local terms energy: -158.444433 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -567.022420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.022420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.063404 (E_RNA) where: Base-Base interactions energy: -405.360 where: short stacking energy: -159.654 Base-Backbone interact. energy: -0.895 local terms energy: -160.808255 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -550.702211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.702211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.971195 (E_RNA) where: Base-Base interactions energy: -391.281 where: short stacking energy: -152.078 Base-Backbone interact. energy: -1.192 local terms energy: -158.497761 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -552.436864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.436864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.624203 (E_RNA) where: Base-Base interactions energy: -393.740 where: short stacking energy: -151.304 Base-Backbone interact. energy: -0.907 local terms energy: -157.976261 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -46.849 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: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -540.501417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.501417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.606016 (E_RNA) where: Base-Base interactions energy: -400.671 where: short stacking energy: -155.735 Base-Backbone interact. energy: 0.046 local terms energy: -139.980752 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -531.737869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.737869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.896837 (E_RNA) where: Base-Base interactions energy: -386.607 where: short stacking energy: -149.500 Base-Backbone interact. energy: -0.194 local terms energy: -145.095009 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -45.674 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: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -532.979290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.979290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.134124 (E_RNA) where: Base-Base interactions energy: -392.306 where: short stacking energy: -148.252 Base-Backbone interact. energy: 1.465 local terms energy: -142.293113 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -42.484 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: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -525.358478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.358478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.668940 (E_RNA) where: Base-Base interactions energy: -380.022 where: short stacking energy: -146.673 Base-Backbone interact. energy: -0.139 local terms energy: -145.508258 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -44.661 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: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -510.875644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.875644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.488641 (E_RNA) where: Base-Base interactions energy: -377.671 where: short stacking energy: -143.434 Base-Backbone interact. energy: -0.087 local terms energy: -133.731130 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 0.613 (S_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: 42 Temperature: 1.350000 Total energy: -504.864063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.864063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.326378 (E_RNA) where: Base-Base interactions energy: -376.095 where: short stacking energy: -144.496 Base-Backbone interact. energy: -0.051 local terms energy: -129.180073 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -43.237 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: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -567.620339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.620339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.719825 (E_RNA) where: Base-Base interactions energy: -409.230 where: short stacking energy: -160.731 Base-Backbone interact. energy: -0.102 local terms energy: -158.387597 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -50.366 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: 43 Temperature: 0.950000 Total energy: -569.890167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.890167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.235743 (E_RNA) where: Base-Base interactions energy: -402.970 where: short stacking energy: -163.592 Base-Backbone interact. energy: -0.008 local terms energy: -167.258015 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -28.335 tors. eta vs tors. theta energy: -52.351 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -560.171875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.171875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.583651 (E_RNA) where: Base-Base interactions energy: -398.623 where: short stacking energy: -158.205 Base-Backbone interact. energy: -0.011 local terms energy: -161.949474 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -48.482 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: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -543.098068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.098068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.647141 (E_RNA) where: Base-Base interactions energy: -398.651 where: short stacking energy: -162.053 Base-Backbone interact. energy: -0.003 local terms energy: -144.993258 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -536.410472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.410472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.605017 (E_RNA) where: Base-Base interactions energy: -391.429 where: short stacking energy: -144.675 Base-Backbone interact. energy: -0.090 local terms energy: -145.086300 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -46.705 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -531.787112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.787112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.331168 (E_RNA) where: Base-Base interactions energy: -385.116 where: short stacking energy: -152.599 Base-Backbone interact. energy: -0.102 local terms energy: -147.113220 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -25.198 tors. eta vs tors. theta energy: -44.969 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -538.332686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.332686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.890231 (E_RNA) where: Base-Base interactions energy: -382.241 where: short stacking energy: -149.218 Base-Backbone interact. energy: -0.043 local terms energy: -156.605892 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -520.471377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.471377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.686905 (E_RNA) where: Base-Base interactions energy: -378.773 where: short stacking energy: -150.620 Base-Backbone interact. energy: -0.171 local terms energy: -141.742647 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -508.799382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.799382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.440747 (E_RNA) where: Base-Base interactions energy: -370.388 where: short stacking energy: -146.358 Base-Backbone interact. energy: -0.021 local terms energy: -139.031349 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.641 (S_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: 43 Temperature: 1.350000 Total energy: -533.766594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.766594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.839232 (E_RNA) where: Base-Base interactions energy: -391.469 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.097 local terms energy: -142.273114 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -44.249 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: 44 Temperature: 0.900000 Total energy: -576.420450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.420450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.480412 (E_RNA) where: Base-Base interactions energy: -417.199 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.066 local terms energy: -159.215355 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -36.386 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -46.449 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: 44 Temperature: 0.950000 Total energy: -561.619675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.619675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.988680 (E_RNA) where: Base-Base interactions energy: -400.805 where: short stacking energy: -155.999 Base-Backbone interact. energy: -0.271 local terms energy: -160.913457 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -51.606 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: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -556.306551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.306551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.820546 (E_RNA) where: Base-Base interactions energy: -401.762 where: short stacking energy: -160.623 Base-Backbone interact. energy: -0.159 local terms energy: -154.899538 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -46.566 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: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -552.062267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.062267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.122517 (E_RNA) where: Base-Base interactions energy: -393.110 where: short stacking energy: -159.012 Base-Backbone interact. energy: -0.061 local terms energy: -158.951200 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -47.918 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: 44 Temperature: 1.100000 Total energy: -545.485100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.485100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.680982 (E_RNA) where: Base-Base interactions energy: -392.658 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.074 local terms energy: -152.949284 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -43.232 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: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -533.666687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.666687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.030684 (E_RNA) where: Base-Base interactions energy: -385.648 where: short stacking energy: -150.969 Base-Backbone interact. energy: 1.154 local terms energy: -149.537243 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -540.156496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.156496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.679333 (E_RNA) where: Base-Base interactions energy: -393.683 where: short stacking energy: -150.187 Base-Backbone interact. energy: -0.120 local terms energy: -146.876482 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -513.552983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.552983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.682132 (E_RNA) where: Base-Base interactions energy: -374.946 where: short stacking energy: -143.240 Base-Backbone interact. energy: -0.006 local terms energy: -138.730749 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -45.444 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: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -520.119448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.119448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.999309 (E_RNA) where: Base-Base interactions energy: -375.762 where: short stacking energy: -143.895 Base-Backbone interact. energy: -0.006 local terms energy: -145.231685 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -497.165779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.165779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.495368 (E_RNA) where: Base-Base interactions energy: -366.022 where: short stacking energy: -139.454 Base-Backbone interact. energy: -0.305 local terms energy: -131.167939 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -39.420 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: 1, replica: 4 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -572.903573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.903573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.060001 (E_RNA) where: Base-Base interactions energy: -411.253 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.101 local terms energy: -161.705452 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -562.713831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.713831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.027381 (E_RNA) where: Base-Base interactions energy: -400.594 where: short stacking energy: -155.318 Base-Backbone interact. energy: -0.062 local terms energy: -162.370652 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -50.046 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: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -561.799156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.799156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.993490 (E_RNA) where: Base-Base interactions energy: -410.108 where: short stacking energy: -159.213 Base-Backbone interact. energy: -0.130 local terms energy: -151.755323 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -44.274 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: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -543.397918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.397918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.516576 (E_RNA) where: Base-Base interactions energy: -389.023 where: short stacking energy: -149.673 Base-Backbone interact. energy: 1.418 local terms energy: -155.911409 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -544.613316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.613316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.715041 (E_RNA) where: Base-Base interactions energy: -395.004 where: short stacking energy: -151.942 Base-Backbone interact. energy: -0.027 local terms energy: -149.684074 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -41.539 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: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -544.769132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.769132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.433898 (E_RNA) where: Base-Base interactions energy: -390.865 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.031 local terms energy: -154.538543 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. 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: -534.931295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.931295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.372134 (E_RNA) where: Base-Base interactions energy: -375.992 where: short stacking energy: -142.500 Base-Backbone interact. energy: -0.107 local terms energy: -159.272909 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -35.131 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -44.891 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: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -520.194573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.194573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.716617 (E_RNA) where: Base-Base interactions energy: -368.713 where: short stacking energy: -149.493 Base-Backbone interact. energy: -0.029 local terms energy: -151.974821 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -43.072 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: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -517.322681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.322681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.726716 (E_RNA) where: Base-Base interactions energy: -373.803 where: short stacking energy: -138.702 Base-Backbone interact. energy: -0.109 local terms energy: -143.814695 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -501.311659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.311659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.090548 (E_RNA) where: Base-Base interactions energy: -365.209 where: short stacking energy: -139.660 Base-Backbone interact. energy: 0.550 local terms energy: -137.431908 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -570.621720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.621720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.893251 (E_RNA) where: Base-Base interactions energy: -402.151 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.044 local terms energy: -168.697803 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -52.023 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: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -557.248260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.248260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.430847 (E_RNA) where: Base-Base interactions energy: -406.387 where: short stacking energy: -154.555 Base-Backbone interact. energy: -0.020 local terms energy: -151.023899 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -20.908 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: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -560.210377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.210377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.302505 (E_RNA) where: Base-Base interactions energy: -403.225 where: short stacking energy: -160.164 Base-Backbone interact. energy: 0.246 local terms energy: -157.323873 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -47.912 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: 46 Temperature: 1.050000 Total energy: -555.228491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.228491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.309399 (E_RNA) where: Base-Base interactions energy: -390.524 where: short stacking energy: -154.332 Base-Backbone interact. energy: 0.676 local terms energy: -165.460623 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -48.561 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: 10 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -552.708226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.708226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.994884 (E_RNA) where: Base-Base interactions energy: -389.943 where: short stacking energy: -150.204 Base-Backbone interact. energy: -0.366 local terms energy: -162.685199 where: bonds (distance) C4'-P energy: -28.380 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -48.735 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: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -535.097939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.097939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.268913 (E_RNA) where: Base-Base interactions energy: -383.056 where: short stacking energy: -149.613 Base-Backbone interact. energy: -0.011 local terms energy: -152.202214 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -530.845256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.845256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.079204 (E_RNA) where: Base-Base interactions energy: -377.926 where: short stacking energy: -136.110 Base-Backbone interact. energy: -0.256 local terms energy: -152.896508 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -536.761092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.761092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.975533 (E_RNA) where: Base-Base interactions energy: -387.659 where: short stacking energy: -151.950 Base-Backbone interact. energy: -0.001 local terms energy: -149.315433 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -516.306216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.306216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.762153 (E_RNA) where: Base-Base interactions energy: -367.287 where: short stacking energy: -139.351 Base-Backbone interact. energy: -0.101 local terms energy: -149.374297 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -34.662 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -513.255451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.255451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.722587 (E_RNA) where: Base-Base interactions energy: -374.716 where: short stacking energy: -145.487 Base-Backbone interact. energy: -0.220 local terms energy: -138.786707 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -572.339403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.339403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.644325 (E_RNA) where: Base-Base interactions energy: -407.736 where: short stacking energy: -158.232 Base-Backbone interact. energy: 1.097 local terms energy: -166.005326 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -45.962 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: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -571.907248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.907248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.419457 (E_RNA) where: Base-Base interactions energy: -401.110 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.055 local terms energy: -171.254327 where: bonds (distance) C4'-P energy: -29.086 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -34.933 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -568.563379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.563379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.599326 (E_RNA) where: Base-Base interactions energy: -403.467 where: short stacking energy: -158.593 Base-Backbone interact. energy: -0.043 local terms energy: -165.090236 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -33.567 flat angles C4'-P-C4' energy: -34.360 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -541.730344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.730344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.015647 (E_RNA) where: Base-Base interactions energy: -387.816 where: short stacking energy: -155.918 Base-Backbone interact. energy: -0.012 local terms energy: -154.187657 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -46.976 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: 5, replica: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -545.812611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.812611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.089647 (E_RNA) where: Base-Base interactions energy: -387.721 where: short stacking energy: -152.741 Base-Backbone interact. energy: -0.301 local terms energy: -158.067623 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -533.100070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.100070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.576865 (E_RNA) where: Base-Base interactions energy: -387.029 where: short stacking energy: -155.044 Base-Backbone interact. energy: -0.009 local terms energy: -146.538671 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -534.674162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.674162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.838030 (E_RNA) where: Base-Base interactions energy: -383.445 where: short stacking energy: -140.066 Base-Backbone interact. energy: -0.012 local terms energy: -151.381383 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -530.616211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.616211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.647717 (E_RNA) where: Base-Base interactions energy: -384.502 where: short stacking energy: -148.501 Base-Backbone interact. energy: -0.130 local terms energy: -146.015525 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -47.760 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: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -531.589013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.589013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.898337 (E_RNA) where: Base-Base interactions energy: -385.276 where: short stacking energy: -150.045 Base-Backbone interact. energy: -0.640 local terms energy: -145.981757 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -44.982 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: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -509.819646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.819646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.158874 (E_RNA) where: Base-Base interactions energy: -375.189 where: short stacking energy: -145.425 Base-Backbone interact. energy: -0.007 local terms energy: -134.963058 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -571.676158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.676158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.860399 (E_RNA) where: Base-Base interactions energy: -408.174 where: short stacking energy: -149.625 Base-Backbone interact. energy: -0.884 local terms energy: -162.803055 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -560.629196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.629196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.861850 (E_RNA) where: Base-Base interactions energy: -401.134 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.111 local terms energy: -159.616923 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -47.246 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -555.238959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.238959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.450317 (E_RNA) where: Base-Base interactions energy: -398.389 where: short stacking energy: -161.046 Base-Backbone interact. energy: 1.403 local terms energy: -158.464106 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -548.538594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.538594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.809375 (E_RNA) where: Base-Base interactions energy: -390.931 where: short stacking energy: -151.254 Base-Backbone interact. energy: -0.045 local terms energy: -157.834194 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -547.644158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.644158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.040851 (E_RNA) where: Base-Base interactions energy: -391.935 where: short stacking energy: -157.039 Base-Backbone interact. energy: -0.017 local terms energy: -156.089742 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -542.754696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.754696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.773684 (E_RNA) where: Base-Base interactions energy: -397.314 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.252 local terms energy: -145.207066 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -46.515 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: 48 Temperature: 1.200000 Total energy: -529.553685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.553685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.294504 (E_RNA) where: Base-Base interactions energy: -378.136 where: short stacking energy: -149.916 Base-Backbone interact. energy: -0.067 local terms energy: -152.092206 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 0.741 (S_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: 48 Temperature: 1.250000 Total energy: -529.186599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.186599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.719364 (E_RNA) where: Base-Base interactions energy: -377.308 where: short stacking energy: -147.269 Base-Backbone interact. energy: -0.001 local terms energy: -152.409726 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -516.008715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.008715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.604630 (E_RNA) where: Base-Base interactions energy: -377.937 where: short stacking energy: -147.460 Base-Backbone interact. energy: -0.006 local terms energy: -138.661409 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 0.596 (S_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: -507.161274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.161274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.627034 (E_RNA) where: Base-Base interactions energy: -364.955 where: short stacking energy: -146.930 Base-Backbone interact. energy: -0.792 local terms energy: -141.879712 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -570.620680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.620680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.757198 (E_RNA) where: Base-Base interactions energy: -409.458 where: short stacking energy: -159.210 Base-Backbone interact. energy: -0.008 local terms energy: -161.290555 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -45.512 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: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -562.249869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.249869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.572025 (E_RNA) where: Base-Base interactions energy: -404.615 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.706 local terms energy: -157.251629 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -47.799 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: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -549.626787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.626787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.828460 (E_RNA) where: Base-Base interactions energy: -392.062 where: short stacking energy: -154.264 Base-Backbone interact. energy: -0.026 local terms energy: -157.740416 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -543.867808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.867808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.270105 (E_RNA) where: Base-Base interactions energy: -388.587 where: short stacking energy: -148.379 Base-Backbone interact. energy: -0.103 local terms energy: -155.579848 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -48.525 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: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -555.564972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.564972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.643946 (E_RNA) where: Base-Base interactions energy: -395.708 where: short stacking energy: -149.920 Base-Backbone interact. energy: -0.121 local terms energy: -159.815340 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -46.697 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -536.680060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.680060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.888945 (E_RNA) where: Base-Base interactions energy: -386.876 where: short stacking energy: -147.181 Base-Backbone interact. energy: -0.101 local terms energy: -149.912041 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -50.181 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -526.237507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.237507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.786078 (E_RNA) where: Base-Base interactions energy: -384.632 where: short stacking energy: -143.487 Base-Backbone interact. energy: -0.990 local terms energy: -141.164391 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -46.040 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -526.082380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.082380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.844856 (E_RNA) where: Base-Base interactions energy: -379.550 where: short stacking energy: -153.365 Base-Backbone interact. energy: -0.241 local terms energy: -147.053888 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -48.933 Dist. restrs. and SS energy: 0.762 (S_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: 49 Temperature: 1.300000 Total energy: -506.086700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.086700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.313735 (E_RNA) where: Base-Base interactions energy: -372.603 where: short stacking energy: -139.519 Base-Backbone interact. energy: -0.189 local terms energy: -133.521845 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -500.102178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.102178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.279252 (E_RNA) where: Base-Base interactions energy: -375.491 where: short stacking energy: -145.843 Base-Backbone interact. energy: -0.181 local terms energy: -124.607888 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -45.915 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: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -574.894233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.894233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.159164 (E_RNA) where: Base-Base interactions energy: -417.553 where: short stacking energy: -158.735 Base-Backbone interact. energy: -0.094 local terms energy: -157.511867 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -562.262722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.262722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.357283 (E_RNA) where: Base-Base interactions energy: -400.993 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.193 local terms energy: -161.172079 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -35.280 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -48.158 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: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -555.043626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.043626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.456892 (E_RNA) where: Base-Base interactions energy: -401.217 where: short stacking energy: -157.422 Base-Backbone interact. energy: -0.075 local terms energy: -154.165085 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -47.041 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -548.134359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.134359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.260964 (E_RNA) where: Base-Base interactions energy: -396.045 where: short stacking energy: -148.630 Base-Backbone interact. energy: -0.108 local terms energy: -152.108612 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -45.019 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: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -535.442668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.442668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.837595 (E_RNA) where: Base-Base interactions energy: -390.198 where: short stacking energy: -150.279 Base-Backbone interact. energy: 0.990 local terms energy: -146.630355 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -532.791056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.791056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.302335 (E_RNA) where: Base-Base interactions energy: -391.591 where: short stacking energy: -151.736 Base-Backbone interact. energy: 0.464 local terms energy: -142.175235 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -526.289950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.289950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.485222 (E_RNA) where: Base-Base interactions energy: -380.434 where: short stacking energy: -154.173 Base-Backbone interact. energy: -0.030 local terms energy: -146.020567 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -519.313039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.313039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.954259 (E_RNA) where: Base-Base interactions energy: -383.369 where: short stacking energy: -144.202 Base-Backbone interact. energy: -0.025 local terms energy: -136.560712 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.641 (S_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: 50 Temperature: 1.300000 Total energy: -502.792950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.792950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.468739 (E_RNA) where: Base-Base interactions energy: -371.000 where: short stacking energy: -141.241 Base-Backbone interact. energy: -0.007 local terms energy: -132.461739 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -43.982 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -516.817841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.817841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.966283 (E_RNA) where: Base-Base interactions energy: -392.824 where: short stacking energy: -152.153 Base-Backbone interact. energy: -0.018 local terms energy: -124.124548 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -572.633435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.633435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.836857 (E_RNA) where: Base-Base interactions energy: -404.284 where: short stacking energy: -158.016 Base-Backbone interact. energy: -0.014 local terms energy: -168.538229 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -49.620 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: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -560.118208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.118208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.199399 (E_RNA) where: Base-Base interactions energy: -409.197 where: short stacking energy: -163.211 Base-Backbone interact. energy: -0.009 local terms energy: -150.993017 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -48.148 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: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -558.863425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.863425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.007378 (E_RNA) where: Base-Base interactions energy: -398.590 where: short stacking energy: -153.506 Base-Backbone interact. energy: -0.004 local terms energy: -160.413770 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -48.199 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: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -553.633972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.633972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.690323 (E_RNA) where: Base-Base interactions energy: -397.276 where: short stacking energy: -156.267 Base-Backbone interact. energy: -0.475 local terms energy: -155.939199 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -47.460 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: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -551.575307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.575307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.959364 (E_RNA) where: Base-Base interactions energy: -392.987 where: short stacking energy: -155.801 Base-Backbone interact. energy: -0.626 local terms energy: -158.346508 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -45.121 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -531.144916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.144916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.482216 (E_RNA) where: Base-Base interactions energy: -391.630 where: short stacking energy: -151.509 Base-Backbone interact. energy: -0.197 local terms energy: -139.655886 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -532.691796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.691796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.634533 (E_RNA) where: Base-Base interactions energy: -386.750 where: short stacking energy: -151.617 Base-Backbone interact. energy: 0.562 local terms energy: -147.445700 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.943 (S_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: 51 Temperature: 1.250000 Total energy: -520.964691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.964691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.727896 (E_RNA) where: Base-Base interactions energy: -379.203 where: short stacking energy: -151.510 Base-Backbone interact. energy: -0.007 local terms energy: -142.517775 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -523.806752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.806752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.161867 (E_RNA) where: Base-Base interactions energy: -381.092 where: short stacking energy: -146.634 Base-Backbone interact. energy: -0.009 local terms energy: -143.060881 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -44.876 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: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -512.339881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.339881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.883604 (E_RNA) where: Base-Base interactions energy: -370.619 where: short stacking energy: -147.820 Base-Backbone interact. energy: -0.078 local terms energy: -142.187174 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -31.675 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -569.444308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.444308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.591084 (E_RNA) where: Base-Base interactions energy: -405.447 where: short stacking energy: -156.915 Base-Backbone interact. energy: -0.174 local terms energy: -163.969705 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -47.840 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: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -565.442819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.442819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.639991 (E_RNA) where: Base-Base interactions energy: -397.023 where: short stacking energy: -147.830 Base-Backbone interact. energy: -0.065 local terms energy: -168.551499 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -49.550 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: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -565.339993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.339993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.573228 (E_RNA) where: Base-Base interactions energy: -404.493 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.023 local terms energy: -161.057603 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -48.843 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: 52 Temperature: 1.050000 Total energy: -545.267802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.267802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.768371 (E_RNA) where: Base-Base interactions energy: -386.757 where: short stacking energy: -153.337 Base-Backbone interact. energy: -0.065 local terms energy: -158.946769 where: bonds (distance) C4'-P energy: -33.125 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -45.870 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: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -535.359542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.359542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.447861 (E_RNA) where: Base-Base interactions energy: -380.079 where: short stacking energy: -143.510 Base-Backbone interact. energy: -0.107 local terms energy: -155.262025 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -548.412414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.412414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.669942 (E_RNA) where: Base-Base interactions energy: -397.253 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.098 local terms energy: -151.318465 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -50.367 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: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -528.111683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.111683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.542568 (E_RNA) where: Base-Base interactions energy: -385.825 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.101 local terms energy: -142.616010 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -16.546 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -517.178940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.178940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.326895 (E_RNA) where: Base-Base interactions energy: -377.776 where: short stacking energy: -146.809 Base-Backbone interact. energy: -0.179 local terms energy: -139.371956 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -520.659111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.659111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.119097 (E_RNA) where: Base-Base interactions energy: -372.376 where: short stacking energy: -139.895 Base-Backbone interact. energy: -0.010 local terms energy: -148.733105 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -497.044948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.044948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.635160 (E_RNA) where: Base-Base interactions energy: -357.841 where: short stacking energy: -141.185 Base-Backbone interact. energy: -0.020 local terms energy: -139.773539 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -562.494821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.494821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.561196 (E_RNA) where: Base-Base interactions energy: -404.340 where: short stacking energy: -158.388 Base-Backbone interact. energy: -0.534 local terms energy: -157.686858 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -34.946 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -47.127 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: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -558.230071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.230071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.431309 (E_RNA) where: Base-Base interactions energy: -398.063 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.036 local terms energy: -160.332547 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -51.241 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -560.930401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.930401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.125570 (E_RNA) where: Base-Base interactions energy: -403.557 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.008 local terms energy: -157.561118 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -44.228 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: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -555.834501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.834501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.135770 (E_RNA) where: Base-Base interactions energy: -397.673 where: short stacking energy: -149.556 Base-Backbone interact. energy: -0.026 local terms energy: -158.437025 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -49.758 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: 5, replica: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -540.885405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.885405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.126888 (E_RNA) where: Base-Base interactions energy: -392.222 where: short stacking energy: -148.931 Base-Backbone interact. energy: -0.065 local terms energy: -148.840090 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -44.710 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: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -535.370680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.370680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.662543 (E_RNA) where: Base-Base interactions energy: -385.595 where: short stacking energy: -152.461 Base-Backbone interact. energy: -0.016 local terms energy: -150.052294 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -48.610 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: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -528.927892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.927892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.319651 (E_RNA) where: Base-Base interactions energy: -378.798 where: short stacking energy: -149.211 Base-Backbone interact. energy: -0.025 local terms energy: -150.496600 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -49.214 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -518.422525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.422525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.636883 (E_RNA) where: Base-Base interactions energy: -368.862 where: short stacking energy: -137.603 Base-Backbone interact. energy: -0.644 local terms energy: -149.130431 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -514.182582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.182582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.817269 (E_RNA) where: Base-Base interactions energy: -384.274 where: short stacking energy: -145.836 Base-Backbone interact. energy: -0.210 local terms energy: -130.333776 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -43.296 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -503.575778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.575778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.701619 (E_RNA) where: Base-Base interactions energy: -365.460 where: short stacking energy: -136.722 Base-Backbone interact. energy: -0.023 local terms energy: -138.219309 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -45.309 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: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -569.831432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.831432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.001866 (E_RNA) where: Base-Base interactions energy: -402.617 where: short stacking energy: -158.424 Base-Backbone interact. energy: -0.003 local terms energy: -167.381809 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -47.364 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: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -562.688815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.688815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.013273 (E_RNA) where: Base-Base interactions energy: -398.016 where: short stacking energy: -155.653 Base-Backbone interact. energy: -0.036 local terms energy: -164.960637 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -49.421 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: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -567.035797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.035797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.321802 (E_RNA) where: Base-Base interactions energy: -399.745 where: short stacking energy: -154.528 Base-Backbone interact. energy: -0.027 local terms energy: -167.550027 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -50.308 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: 4, replica: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -549.242155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.242155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.776908 (E_RNA) where: Base-Base interactions energy: -395.644 where: short stacking energy: -149.829 Base-Backbone interact. energy: -0.191 local terms energy: -153.942151 where: bonds (distance) C4'-P energy: -29.612 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 0.535 (S_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: 54 Temperature: 1.100000 Total energy: -544.745742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.745742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.165122 (E_RNA) where: Base-Base interactions energy: -386.970 where: short stacking energy: -151.666 Base-Backbone interact. energy: -0.013 local terms energy: -158.182151 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -34.423 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -532.813394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.813394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.423888 (E_RNA) where: Base-Base interactions energy: -394.850 where: short stacking energy: -155.449 Base-Backbone interact. energy: -0.007 local terms energy: -138.566893 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -42.754 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -537.420358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.420358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.790997 (E_RNA) where: Base-Base interactions energy: -394.420 where: short stacking energy: -155.298 Base-Backbone interact. energy: -0.133 local terms energy: -143.238416 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -31.532 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -46.926 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: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -524.785511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.785511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.922413 (E_RNA) where: Base-Base interactions energy: -383.116 where: short stacking energy: -153.497 Base-Backbone interact. energy: -0.009 local terms energy: -141.797509 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -43.887 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: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -515.019282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.019282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.308738 (E_RNA) where: Base-Base interactions energy: -382.051 where: short stacking energy: -146.923 Base-Backbone interact. energy: -0.100 local terms energy: -133.158153 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -43.957 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: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -506.378727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.378727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.664566 (E_RNA) where: Base-Base interactions energy: -378.632 where: short stacking energy: -134.951 Base-Backbone interact. energy: -0.173 local terms energy: -127.859769 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -41.971 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: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -572.788204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.788204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.997087 (E_RNA) where: Base-Base interactions energy: -408.883 where: short stacking energy: -155.121 Base-Backbone interact. energy: -0.654 local terms energy: -163.459327 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -46.062 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: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -554.752229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.752229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.261362 (E_RNA) where: Base-Base interactions energy: -407.370 where: short stacking energy: -158.160 Base-Backbone interact. energy: -0.162 local terms energy: -147.729280 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -548.830398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.830398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.957782 (E_RNA) where: Base-Base interactions energy: -405.104 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.026 local terms energy: -143.828151 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -546.672993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.672993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.032378 (E_RNA) where: Base-Base interactions energy: -392.723 where: short stacking energy: -159.663 Base-Backbone interact. energy: -0.003 local terms energy: -154.306222 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -556.397493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.397493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.592788 (E_RNA) where: Base-Base interactions energy: -395.071 where: short stacking energy: -156.736 Base-Backbone interact. energy: -0.195 local terms energy: -161.327073 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -537.048396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.048396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.236355 (E_RNA) where: Base-Base interactions energy: -387.009 where: short stacking energy: -151.569 Base-Backbone interact. energy: -0.126 local terms energy: -150.100984 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -45.773 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: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -528.003314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.003314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.338343 (E_RNA) where: Base-Base interactions energy: -378.222 where: short stacking energy: -154.001 Base-Backbone interact. energy: -0.002 local terms energy: -150.113738 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -520.954199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.954199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.386924 (E_RNA) where: Base-Base interactions energy: -382.111 where: short stacking energy: -147.745 Base-Backbone interact. energy: -0.637 local terms energy: -138.639149 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -31.539 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -44.997 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: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -516.160109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.160109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.636524 (E_RNA) where: Base-Base interactions energy: -372.551 where: short stacking energy: -147.552 Base-Backbone interact. energy: -0.041 local terms energy: -144.044621 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -513.724340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.724340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.067348 (E_RNA) where: Base-Base interactions energy: -376.683 where: short stacking energy: -146.761 Base-Backbone interact. energy: -0.038 local terms energy: -137.346741 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -571.047301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.047301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.091553 (E_RNA) where: Base-Base interactions energy: -407.675 where: short stacking energy: -162.247 Base-Backbone interact. energy: 1.026 local terms energy: -164.442209 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -49.887 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: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -565.107999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.107999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.362841 (E_RNA) where: Base-Base interactions energy: -408.652 where: short stacking energy: -162.067 Base-Backbone interact. energy: -0.003 local terms energy: -156.708223 where: bonds (distance) C4'-P energy: -26.742 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -51.794 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -566.025094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.025094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.317462 (E_RNA) where: Base-Base interactions energy: -404.734 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.018 local terms energy: -161.566064 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -26.878 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -550.349124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.349124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.616468 (E_RNA) where: Base-Base interactions energy: -387.114 where: short stacking energy: -152.884 Base-Backbone interact. energy: -0.011 local terms energy: -163.492031 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -44.930 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -545.217932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.217932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.421146 (E_RNA) where: Base-Base interactions energy: -396.555 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.075 local terms energy: -148.791241 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -48.830 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: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -533.182900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.182900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.644442 (E_RNA) where: Base-Base interactions energy: -381.529 where: short stacking energy: -155.184 Base-Backbone interact. energy: -0.002 local terms energy: -152.113735 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -43.375 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: 7, replica: 5 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -525.533082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.533082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.940884 (E_RNA) where: Base-Base interactions energy: -383.789 where: short stacking energy: -150.136 Base-Backbone interact. energy: -0.003 local terms energy: -142.148412 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -517.361081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.361081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.594481 (E_RNA) where: Base-Base interactions energy: -372.970 where: short stacking energy: -141.498 Base-Backbone interact. energy: -0.953 local terms energy: -143.670925 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -43.259 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: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -512.545879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.545879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.847258 (E_RNA) where: Base-Base interactions energy: -374.803 where: short stacking energy: -149.619 Base-Backbone interact. energy: -0.029 local terms energy: -138.014336 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -43.089 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: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -511.423455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.423455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.152748 (E_RNA) where: Base-Base interactions energy: -363.336 where: short stacking energy: -152.192 Base-Backbone interact. energy: -0.041 local terms energy: -148.775460 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -567.919800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.919800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.247089 (E_RNA) where: Base-Base interactions energy: -409.532 where: short stacking energy: -165.016 Base-Backbone interact. energy: -0.005 local terms energy: -158.709903 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -562.588814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.588814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.658993 (E_RNA) where: Base-Base interactions energy: -403.777 where: short stacking energy: -160.678 Base-Backbone interact. energy: -0.009 local terms energy: -158.872149 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -547.326053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.326053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.583565 (E_RNA) where: Base-Base interactions energy: -398.099 where: short stacking energy: -155.944 Base-Backbone interact. energy: -0.097 local terms energy: -149.387444 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -46.981 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: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -549.874475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.874475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.283886 (E_RNA) where: Base-Base interactions energy: -394.940 where: short stacking energy: -150.044 Base-Backbone interact. energy: -0.106 local terms energy: -155.237439 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -45.423 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: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -550.850585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.850585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.193902 (E_RNA) where: Base-Base interactions energy: -395.071 where: short stacking energy: -156.010 Base-Backbone interact. energy: -0.038 local terms energy: -156.084199 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -49.990 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: 6, replica: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -537.199460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.199460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.644850 (E_RNA) where: Base-Base interactions energy: -389.318 where: short stacking energy: -150.494 Base-Backbone interact. energy: -0.001 local terms energy: -148.325543 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -49.632 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -530.752063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.752063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.399138 (E_RNA) where: Base-Base interactions energy: -386.568 where: short stacking energy: -153.659 Base-Backbone interact. energy: -0.043 local terms energy: -144.787713 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -45.882 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: 8, replica: 8 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -512.134903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.134903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.894140 (E_RNA) where: Base-Base interactions energy: -372.358 where: short stacking energy: -143.994 Base-Backbone interact. energy: -0.592 local terms energy: -139.943881 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -509.092062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.092062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.362047 (E_RNA) where: Base-Base interactions energy: -376.075 where: short stacking energy: -146.749 Base-Backbone interact. energy: 2.353 local terms energy: -135.639634 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -43.632 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: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -512.231044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.231044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.487496 (E_RNA) where: Base-Base interactions energy: -379.589 where: short stacking energy: -151.648 Base-Backbone interact. energy: -0.569 local terms energy: -132.329504 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -46.228 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: 2 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -575.151505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.151505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.373438 (E_RNA) where: Base-Base interactions energy: -411.960 where: short stacking energy: -150.898 Base-Backbone interact. energy: -0.057 local terms energy: -163.356525 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -45.764 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: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -558.143416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.143416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.502691 (E_RNA) where: Base-Base interactions energy: -404.023 where: short stacking energy: -156.492 Base-Backbone interact. energy: -0.106 local terms energy: -154.374025 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -48.893 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: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -563.358308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.358308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.538303 (E_RNA) where: Base-Base interactions energy: -403.318 where: short stacking energy: -151.385 Base-Backbone interact. energy: -0.054 local terms energy: -160.166240 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -545.261528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.261528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.856189 (E_RNA) where: Base-Base interactions energy: -393.903 where: short stacking energy: -153.011 Base-Backbone interact. energy: -0.594 local terms energy: -151.359690 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -545.382535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.382535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.688588 (E_RNA) where: Base-Base interactions energy: -394.764 where: short stacking energy: -150.968 Base-Backbone interact. energy: -0.103 local terms energy: -150.820736 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -532.908376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.908376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.091954 (E_RNA) where: Base-Base interactions energy: -384.212 where: short stacking energy: -148.916 Base-Backbone interact. energy: -0.270 local terms energy: -148.610042 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -47.477 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -532.298764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.298764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.448606 (E_RNA) where: Base-Base interactions energy: -385.682 where: short stacking energy: -146.876 Base-Backbone interact. energy: -0.308 local terms energy: -146.458493 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -48.190 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: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -522.755676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.755676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.062909 (E_RNA) where: Base-Base interactions energy: -382.618 where: short stacking energy: -152.189 Base-Backbone interact. energy: -0.005 local terms energy: -141.440040 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 1.307 (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: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -512.017231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.017231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.521245 (E_RNA) where: Base-Base interactions energy: -376.114 where: short stacking energy: -148.046 Base-Backbone interact. energy: 0.120 local terms energy: -136.526726 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -507.410110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.410110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.066939 (E_RNA) where: Base-Base interactions energy: -371.285 where: short stacking energy: -145.068 Base-Backbone interact. energy: -0.707 local terms energy: -136.074479 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -46.542 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: 59 Temperature: 0.900000 Total energy: -572.112168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.112168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.568217 (E_RNA) where: Base-Base interactions energy: -412.643 where: short stacking energy: -163.766 Base-Backbone interact. energy: -0.173 local terms energy: -159.751931 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -563.637621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.637621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.896806 (E_RNA) where: Base-Base interactions energy: -404.296 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.025 local terms energy: -159.575139 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -556.415653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.415653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.891206 (E_RNA) where: Base-Base interactions energy: -391.385 where: short stacking energy: -155.715 Base-Backbone interact. energy: -0.018 local terms energy: -165.488184 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -45.123 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -560.192058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.192058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.202440 (E_RNA) where: Base-Base interactions energy: -405.220 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.509 local terms energy: -154.474251 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -49.291 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: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -543.005122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.005122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.401912 (E_RNA) where: Base-Base interactions energy: -391.180 where: short stacking energy: -155.854 Base-Backbone interact. energy: -0.097 local terms energy: -152.124519 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -44.142 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -545.505527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.505527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.003025 (E_RNA) where: Base-Base interactions energy: -392.253 where: short stacking energy: -152.543 Base-Backbone interact. energy: 0.820 local terms energy: -154.570287 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -27.150 tors. eta vs tors. theta energy: -45.107 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -528.867439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.867439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.033852 (E_RNA) where: Base-Base interactions energy: -386.313 where: short stacking energy: -152.455 Base-Backbone interact. energy: -0.080 local terms energy: -142.641609 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -50.117 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: 59 Temperature: 1.250000 Total energy: -522.173848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.173848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.522903 (E_RNA) where: Base-Base interactions energy: -377.175 where: short stacking energy: -141.496 Base-Backbone interact. energy: -0.093 local terms energy: -145.255203 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -44.402 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: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -528.493946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.493946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.741338 (E_RNA) where: Base-Base interactions energy: -392.673 where: short stacking energy: -145.033 Base-Backbone interact. energy: -0.643 local terms energy: -135.424880 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -43.166 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: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -505.159564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.159564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.536412 (E_RNA) where: Base-Base interactions energy: -360.498 where: short stacking energy: -141.896 Base-Backbone interact. energy: -0.016 local terms energy: -146.022659 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -44.477 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -573.486026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.486026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.592051 (E_RNA) where: Base-Base interactions energy: -417.048 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.002 local terms energy: -156.542192 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -50.406 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: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -566.712190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.712190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.792593 (E_RNA) where: Base-Base interactions energy: -401.924 where: short stacking energy: -153.983 Base-Backbone interact. energy: 0.244 local terms energy: -165.112487 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -556.913927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.913927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.087989 (E_RNA) where: Base-Base interactions energy: -394.778 where: short stacking energy: -155.943 Base-Backbone interact. energy: -0.778 local terms energy: -161.532377 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -28.679 tors. eta vs tors. theta energy: -47.029 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: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -545.103839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.103839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.609982 (E_RNA) where: Base-Base interactions energy: -392.370 where: short stacking energy: -154.526 Base-Backbone interact. energy: -0.030 local terms energy: -153.210051 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -539.587623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.587623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.923672 (E_RNA) where: Base-Base interactions energy: -392.925 where: short stacking energy: -153.655 Base-Backbone interact. energy: -0.143 local terms energy: -146.856431 where: bonds (distance) C4'-P energy: -28.311 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -530.165924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.165924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.449107 (E_RNA) where: Base-Base interactions energy: -381.084 where: short stacking energy: -147.895 Base-Backbone interact. energy: -0.044 local terms energy: -149.320940 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -44.707 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: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -532.101571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.101571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.618250 (E_RNA) where: Base-Base interactions energy: -381.761 where: short stacking energy: -152.605 Base-Backbone interact. energy: -0.015 local terms energy: -150.843017 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -515.606273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.606273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.013668 (E_RNA) where: Base-Base interactions energy: -363.652 where: short stacking energy: -141.146 Base-Backbone interact. energy: -0.007 local terms energy: -152.354620 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -508.606709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.606709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.096397 (E_RNA) where: Base-Base interactions energy: -373.822 where: short stacking energy: -147.341 Base-Backbone interact. energy: -0.112 local terms energy: -135.161957 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -45.520 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: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -525.257359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.257359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.402297 (E_RNA) where: Base-Base interactions energy: -383.322 where: short stacking energy: -152.740 Base-Backbone interact. energy: -0.580 local terms energy: -141.499986 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -45.341 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: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -563.320922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.320922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.792113 (E_RNA) where: Base-Base interactions energy: -401.393 where: short stacking energy: -158.660 Base-Backbone interact. energy: -0.013 local terms energy: -162.385702 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -560.808021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.808021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.893665 (E_RNA) where: Base-Base interactions energy: -404.285 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.293 local terms energy: -156.316100 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -555.402844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.402844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.220439 (E_RNA) where: Base-Base interactions energy: -401.559 where: short stacking energy: -158.863 Base-Backbone interact. energy: -0.100 local terms energy: -154.561295 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -20.603 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -543.034183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.034183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.159230 (E_RNA) where: Base-Base interactions energy: -385.079 where: short stacking energy: -150.488 Base-Backbone interact. energy: -0.037 local terms energy: -158.043361 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -548.141006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.141006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.549069 (E_RNA) where: Base-Base interactions energy: -398.690 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.160 local terms energy: -149.698608 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -48.529 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: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -545.796210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.796210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.926386 (E_RNA) where: Base-Base interactions energy: -392.156 where: short stacking energy: -153.516 Base-Backbone interact. energy: -0.848 local terms energy: -152.922592 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -42.337 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: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -530.083783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.083783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.263926 (E_RNA) where: Base-Base interactions energy: -387.246 where: short stacking energy: -151.960 Base-Backbone interact. energy: -0.147 local terms energy: -142.871455 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -42.585 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: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -504.893851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.893851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.709196 (E_RNA) where: Base-Base interactions energy: -368.042 where: short stacking energy: -143.495 Base-Backbone interact. energy: -0.007 local terms energy: -137.659821 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -43.138 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -512.303407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.303407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.073150 (E_RNA) where: Base-Base interactions energy: -369.973 where: short stacking energy: -153.873 Base-Backbone interact. energy: -0.120 local terms energy: -142.980491 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -50.018 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -499.429689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.429689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.018899 (E_RNA) where: Base-Base interactions energy: -361.492 where: short stacking energy: -138.836 Base-Backbone interact. energy: -0.017 local terms energy: -138.510052 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -41.235 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -568.749825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.749825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.987570 (E_RNA) where: Base-Base interactions energy: -408.780 where: short stacking energy: -158.631 Base-Backbone interact. energy: -0.306 local terms energy: -159.901962 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -564.375920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.375920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.494359 (E_RNA) where: Base-Base interactions energy: -405.012 where: short stacking energy: -157.164 Base-Backbone interact. energy: -0.166 local terms energy: -159.316489 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -44.068 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: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -548.674348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.674348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.362472 (E_RNA) where: Base-Base interactions energy: -390.610 where: short stacking energy: -157.164 Base-Backbone interact. energy: -0.007 local terms energy: -158.745626 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -45.897 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -548.341036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.341036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.733000 (E_RNA) where: Base-Base interactions energy: -393.282 where: short stacking energy: -150.986 Base-Backbone interact. energy: -0.017 local terms energy: -155.434524 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -46.471 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: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -530.706204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.706204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.936091 (E_RNA) where: Base-Base interactions energy: -384.050 where: short stacking energy: -146.303 Base-Backbone interact. energy: -1.989 local terms energy: -144.897269 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -43.084 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: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -535.715779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.715779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.179674 (E_RNA) where: Base-Base interactions energy: -392.237 where: short stacking energy: -150.876 Base-Backbone interact. energy: 1.965 local terms energy: -145.907438 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -46.429 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: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -534.729870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.729870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.995068 (E_RNA) where: Base-Base interactions energy: -381.429 where: short stacking energy: -148.978 Base-Backbone interact. energy: -0.649 local terms energy: -152.917181 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -47.265 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: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -517.856259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.856259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.198796 (E_RNA) where: Base-Base interactions energy: -384.137 where: short stacking energy: -145.861 Base-Backbone interact. energy: -0.026 local terms energy: -134.036463 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -47.522 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: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -522.358756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.358756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.014974 (E_RNA) where: Base-Base interactions energy: -374.286 where: short stacking energy: -143.430 Base-Backbone interact. energy: -0.002 local terms energy: -148.727170 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -503.297488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.297488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.639017 (E_RNA) where: Base-Base interactions energy: -374.043 where: short stacking energy: -138.374 Base-Backbone interact. energy: -0.313 local terms energy: -129.282907 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -565.712447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.712447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.824990 (E_RNA) where: Base-Base interactions energy: -403.888 where: short stacking energy: -154.442 Base-Backbone interact. energy: -0.010 local terms energy: -161.926711 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -45.516 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: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -562.606557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.606557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.729426 (E_RNA) where: Base-Base interactions energy: -408.867 where: short stacking energy: -157.528 Base-Backbone interact. energy: -0.001 local terms energy: -153.861524 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -558.733358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.733358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.836461 (E_RNA) where: Base-Base interactions energy: -401.924 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.067 local terms energy: -156.845640 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -551.293795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.293795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.648454 (E_RNA) where: Base-Base interactions energy: -396.832 where: short stacking energy: -155.918 Base-Backbone interact. energy: -0.197 local terms energy: -154.619104 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -51.128 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: 5, replica: 10 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -540.267146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.267146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.408174 (E_RNA) where: Base-Base interactions energy: -385.935 where: short stacking energy: -155.055 Base-Backbone interact. energy: -0.007 local terms energy: -154.466352 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -47.074 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: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -544.108532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.108532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.327334 (E_RNA) where: Base-Base interactions energy: -396.588 where: short stacking energy: -153.850 Base-Backbone interact. energy: -0.045 local terms energy: -147.694456 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -45.617 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -526.098467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.098467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.461152 (E_RNA) where: Base-Base interactions energy: -390.906 where: short stacking energy: -150.866 Base-Backbone interact. energy: -0.028 local terms energy: -135.526663 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -43.728 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: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -528.714738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.714738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.036763 (E_RNA) where: Base-Base interactions energy: -385.126 where: short stacking energy: -148.232 Base-Backbone interact. energy: -0.012 local terms energy: -143.898662 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -46.266 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: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -516.783904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.783904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.298948 (E_RNA) where: Base-Base interactions energy: -382.557 where: short stacking energy: -146.836 Base-Backbone interact. energy: -0.082 local terms energy: -134.660606 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 0.515 (S_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: 63 Temperature: 1.350000 Total energy: -491.295349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.295349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.615688 (E_RNA) where: Base-Base interactions energy: -364.900 where: short stacking energy: -137.599 Base-Backbone interact. energy: -0.472 local terms energy: -127.243295 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 1.320 (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: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -571.619343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.619343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.719084 (E_RNA) where: Base-Base interactions energy: -411.134 where: short stacking energy: -159.673 Base-Backbone interact. energy: -0.018 local terms energy: -160.566875 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -48.955 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: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -562.441318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.441318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.622400 (E_RNA) where: Base-Base interactions energy: -409.128 where: short stacking energy: -157.494 Base-Backbone interact. energy: -0.036 local terms energy: -153.458660 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -47.884 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: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -555.572206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.572206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.602705 (E_RNA) where: Base-Base interactions energy: -398.519 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.001 local terms energy: -157.082738 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -49.414 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: 64 Temperature: 1.050000 Total energy: -549.227734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.227734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.721811 (E_RNA) where: Base-Base interactions energy: -397.727 where: short stacking energy: -150.408 Base-Backbone interact. energy: -0.345 local terms energy: -151.650445 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -46.931 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: 5, replica: 10 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -538.472952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.472952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.666849 (E_RNA) where: Base-Base interactions energy: -390.954 where: short stacking energy: -152.544 Base-Backbone interact. energy: -0.051 local terms energy: -147.662000 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -532.624693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.624693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.757800 (E_RNA) where: Base-Base interactions energy: -382.670 where: short stacking energy: -144.721 Base-Backbone interact. energy: -0.126 local terms energy: -149.961140 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -42.571 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: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -522.347855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.347855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.777235 (E_RNA) where: Base-Base interactions energy: -376.006 where: short stacking energy: -148.510 Base-Backbone interact. energy: -0.446 local terms energy: -146.325329 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -516.835057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.835057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.135620 (E_RNA) where: Base-Base interactions energy: -372.926 where: short stacking energy: -143.655 Base-Backbone interact. energy: -0.039 local terms energy: -144.169844 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -43.211 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -517.244796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.244796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.229055 (E_RNA) where: Base-Base interactions energy: -374.621 where: short stacking energy: -144.681 Base-Backbone interact. energy: -0.039 local terms energy: -143.569149 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -43.654 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -502.150273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.150273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.781824 (E_RNA) where: Base-Base interactions energy: -368.914 where: short stacking energy: -141.565 Base-Backbone interact. energy: -0.022 local terms energy: -133.845202 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -42.534 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -571.250381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.250381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.514163 (E_RNA) where: Base-Base interactions energy: -406.703 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.730 local terms energy: -164.081006 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -50.912 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: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -563.270136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.270136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.358183 (E_RNA) where: Base-Base interactions energy: -399.534 where: short stacking energy: -154.420 Base-Backbone interact. energy: -0.242 local terms energy: -163.582996 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -551.671801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.671801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.947284 (E_RNA) where: Base-Base interactions energy: -397.427 where: short stacking energy: -152.144 Base-Backbone interact. energy: -0.082 local terms energy: -154.437875 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -49.692 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: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -544.680599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.680599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.920522 (E_RNA) where: Base-Base interactions energy: -384.408 where: short stacking energy: -149.145 Base-Backbone interact. energy: 0.777 local terms energy: -161.289514 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -553.031904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.031904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.307513 (E_RNA) where: Base-Base interactions energy: -393.596 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.042 local terms energy: -159.669601 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -44.728 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: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -530.310980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.310980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.930202 (E_RNA) where: Base-Base interactions energy: -377.686 where: short stacking energy: -141.760 Base-Backbone interact. energy: -0.055 local terms energy: -153.189014 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -46.853 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -532.526947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.526947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.986557 (E_RNA) where: Base-Base interactions energy: -385.345 where: short stacking energy: -149.359 Base-Backbone interact. energy: -0.152 local terms energy: -147.489439 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -46.504 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -518.460241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.460241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.315204 (E_RNA) where: Base-Base interactions energy: -374.475 where: short stacking energy: -145.698 Base-Backbone interact. energy: -0.013 local terms energy: -144.827203 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -510.810284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.810284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.051742 (E_RNA) where: Base-Base interactions energy: -368.381 where: short stacking energy: -142.905 Base-Backbone interact. energy: -0.927 local terms energy: -141.743905 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -42.769 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: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -513.359415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.359415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.495641 (E_RNA) where: Base-Base interactions energy: -382.764 where: short stacking energy: -151.150 Base-Backbone interact. energy: -0.300 local terms energy: -130.432272 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -44.278 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: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -570.860215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.860215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.181003 (E_RNA) where: Base-Base interactions energy: -408.231 where: short stacking energy: -159.386 Base-Backbone interact. energy: -0.097 local terms energy: -162.852813 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -45.877 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: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -560.376333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.376333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.550022 (E_RNA) where: Base-Base interactions energy: -397.487 where: short stacking energy: -152.202 Base-Backbone interact. energy: -0.002 local terms energy: -163.060893 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -559.945393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.945393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.967128 (E_RNA) where: Base-Base interactions energy: -404.933 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.084 local terms energy: -154.949952 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -48.077 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: 66 Temperature: 1.050000 Total energy: -548.001088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.001088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.497979 (E_RNA) where: Base-Base interactions energy: -385.054 where: short stacking energy: -152.222 Base-Backbone interact. energy: -0.001 local terms energy: -163.442476 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -28.787 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -537.371245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.371245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.654255 (E_RNA) where: Base-Base interactions energy: -395.594 where: short stacking energy: -158.079 Base-Backbone interact. energy: -0.004 local terms energy: -142.056911 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -540.193736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.193736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.396899 (E_RNA) where: Base-Base interactions energy: -386.707 where: short stacking energy: -149.686 Base-Backbone interact. energy: 0.257 local terms energy: -153.946953 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -46.686 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: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -531.829937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.829937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.322918 (E_RNA) where: Base-Base interactions energy: -384.504 where: short stacking energy: -155.904 Base-Backbone interact. energy: -0.334 local terms energy: -147.485456 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -46.939 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: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -526.372601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.372601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.841812 (E_RNA) where: Base-Base interactions energy: -374.999 where: short stacking energy: -147.622 Base-Backbone interact. energy: -0.094 local terms energy: -151.749452 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -48.564 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: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -503.898991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.898991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.507192 (E_RNA) where: Base-Base interactions energy: -365.955 where: short stacking energy: -144.149 Base-Backbone interact. energy: 1.846 local terms energy: -140.398253 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -519.950085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.950085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.462082 (E_RNA) where: Base-Base interactions energy: -379.755 where: short stacking energy: -145.229 Base-Backbone interact. energy: 1.384 local terms energy: -142.091002 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -572.133430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.133430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.219848 (E_RNA) where: Base-Base interactions energy: -410.189 where: short stacking energy: -165.370 Base-Backbone interact. energy: -0.086 local terms energy: -161.944928 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -36.089 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -50.816 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: 67 Temperature: 0.950000 Total energy: -566.831923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.831923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.085892 (E_RNA) where: Base-Base interactions energy: -405.343 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.001 local terms energy: -161.741693 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -26.583 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -553.692932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.692932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.853406 (E_RNA) where: Base-Base interactions energy: -401.885 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.022 local terms energy: -151.946283 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -45.943 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: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -545.561294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.561294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.595457 (E_RNA) where: Base-Base interactions energy: -391.834 where: short stacking energy: -155.289 Base-Backbone interact. energy: -0.030 local terms energy: -153.731747 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -46.584 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: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -542.581648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.581648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.433075 (E_RNA) where: Base-Base interactions energy: -391.758 where: short stacking energy: -149.875 Base-Backbone interact. energy: -0.029 local terms energy: -151.645751 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -46.376 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: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -535.627722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.627722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.924570 (E_RNA) where: Base-Base interactions energy: -394.481 where: short stacking energy: -154.678 Base-Backbone interact. energy: -0.129 local terms energy: -141.314560 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -41.647 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -527.218946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.218946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.399017 (E_RNA) where: Base-Base interactions energy: -393.303 where: short stacking energy: -149.815 Base-Backbone interact. energy: -0.137 local terms energy: -133.958920 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -44.171 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: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -525.444606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.444606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.043245 (E_RNA) where: Base-Base interactions energy: -389.403 where: short stacking energy: -150.360 Base-Backbone interact. energy: -0.105 local terms energy: -136.535301 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -515.055287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.055287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.461466 (E_RNA) where: Base-Base interactions energy: -378.925 where: short stacking energy: -142.107 Base-Backbone interact. energy: -0.286 local terms energy: -136.250254 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -46.113 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: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -520.777697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.777697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.037036 (E_RNA) where: Base-Base interactions energy: -357.366 where: short stacking energy: -139.088 Base-Backbone interact. energy: -0.181 local terms energy: -163.490294 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -41.254 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: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -569.383977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.383977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.589915 (E_RNA) where: Base-Base interactions energy: -404.262 where: short stacking energy: -158.891 Base-Backbone interact. energy: -0.005 local terms energy: -165.323322 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -36.311 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -45.663 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -561.218490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.218490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.813726 (E_RNA) where: Base-Base interactions energy: -404.064 where: short stacking energy: -159.750 Base-Backbone interact. energy: -0.006 local terms energy: -157.744232 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -47.354 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: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -556.417849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.417849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.754168 (E_RNA) where: Base-Base interactions energy: -392.772 where: short stacking energy: -157.453 Base-Backbone interact. energy: 0.299 local terms energy: -164.281892 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -46.611 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: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -547.910586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.910586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.230418 (E_RNA) where: Base-Base interactions energy: -393.339 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.001 local terms energy: -154.890434 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -46.042 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: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -543.930240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.930240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.224481 (E_RNA) where: Base-Base interactions energy: -396.190 where: short stacking energy: -156.898 Base-Backbone interact. energy: -0.720 local terms energy: -147.314501 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -46.227 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: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -531.109506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.109506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.318680 (E_RNA) where: Base-Base interactions energy: -393.515 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.325 local terms energy: -137.478179 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -530.117809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.117809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.532388 (E_RNA) where: Base-Base interactions energy: -386.924 where: short stacking energy: -147.585 Base-Backbone interact. energy: 0.947 local terms energy: -144.555551 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -31.296 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -533.286272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.286272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.635700 (E_RNA) where: Base-Base interactions energy: -382.379 where: short stacking energy: -149.271 Base-Backbone interact. energy: 0.397 local terms energy: -151.653757 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -49.401 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: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -515.266054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.266054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.512800 (E_RNA) where: Base-Base interactions energy: -369.256 where: short stacking energy: -140.816 Base-Backbone interact. energy: -0.340 local terms energy: -145.917207 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -41.937 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: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -511.326964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.326964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.421746 (E_RNA) where: Base-Base interactions energy: -375.419 where: short stacking energy: -142.560 Base-Backbone interact. energy: 1.587 local terms energy: -137.589666 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -46.132 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: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -570.758379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.758379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.009013 (E_RNA) where: Base-Base interactions energy: -409.259 where: short stacking energy: -160.720 Base-Backbone interact. energy: -0.328 local terms energy: -161.421911 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -51.280 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: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -564.444439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.444439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.585327 (E_RNA) where: Base-Base interactions energy: -408.290 where: short stacking energy: -162.534 Base-Backbone interact. energy: -0.017 local terms energy: -156.277870 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -47.158 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: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -560.808125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.808125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.061684 (E_RNA) where: Base-Base interactions energy: -399.834 where: short stacking energy: -162.777 Base-Backbone interact. energy: -0.149 local terms energy: -161.079103 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -32.951 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -46.801 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: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -547.276825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.276825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.762176 (E_RNA) where: Base-Base interactions energy: -392.284 where: short stacking energy: -155.091 Base-Backbone interact. energy: -0.004 local terms energy: -155.473904 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -47.077 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: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -542.212461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.212461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.733726 (E_RNA) where: Base-Base interactions energy: -389.353 where: short stacking energy: -147.107 Base-Backbone interact. energy: 0.042 local terms energy: -153.422860 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -530.681426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.681426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.040593 (E_RNA) where: Base-Base interactions energy: -394.133 where: short stacking energy: -149.428 Base-Backbone interact. energy: 0.639 local terms energy: -137.546032 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -42.985 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: 7, replica: 9 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -533.649269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.649269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.842102 (E_RNA) where: Base-Base interactions energy: -386.540 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.025 local terms energy: -147.277116 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -46.241 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: 3 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -522.153361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.153361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.684071 (E_RNA) where: Base-Base interactions energy: -369.311 where: short stacking energy: -151.715 Base-Backbone interact. energy: -0.266 local terms energy: -153.106699 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -528.629290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.629290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.860498 (E_RNA) where: Base-Base interactions energy: -386.663 where: short stacking energy: -148.560 Base-Backbone interact. energy: 0.110 local terms energy: -142.306763 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -514.642169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.642169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.806347 (E_RNA) where: Base-Base interactions energy: -377.273 where: short stacking energy: -148.762 Base-Backbone interact. energy: -0.005 local terms energy: -137.529101 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -21.635 tors. eta vs tors. theta energy: -46.876 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: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -573.373737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.373737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.630155 (E_RNA) where: Base-Base interactions energy: -404.354 where: short stacking energy: -156.586 Base-Backbone interact. energy: -0.001 local terms energy: -169.275463 where: bonds (distance) C4'-P energy: -31.949 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -51.040 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: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -570.688987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.688987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.786884 (E_RNA) where: Base-Base interactions energy: -413.070 where: short stacking energy: -160.087 Base-Backbone interact. energy: 1.872 local terms energy: -159.588462 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -33.200 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -46.592 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -547.466330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.466330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.607513 (E_RNA) where: Base-Base interactions energy: -391.829 where: short stacking energy: -153.391 Base-Backbone interact. energy: -0.457 local terms energy: -155.321433 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -44.274 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: 7 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -557.743327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.743327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.981023 (E_RNA) where: Base-Base interactions energy: -397.649 where: short stacking energy: -152.548 Base-Backbone interact. energy: -0.055 local terms energy: -160.276550 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -47.021 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: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -532.615079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.615079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.770447 (E_RNA) where: Base-Base interactions energy: -389.960 where: short stacking energy: -150.500 Base-Backbone interact. energy: -0.031 local terms energy: -142.779354 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -43.199 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: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -533.236908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.236908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.461969 (E_RNA) where: Base-Base interactions energy: -377.359 where: short stacking energy: -150.200 Base-Backbone interact. energy: -0.796 local terms energy: -155.306653 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -50.403 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: 3 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -524.225017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.225017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.728202 (E_RNA) where: Base-Base interactions energy: -383.023 where: short stacking energy: -148.001 Base-Backbone interact. energy: -0.508 local terms energy: -141.197516 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -35.869 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -535.565118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.565118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.926127 (E_RNA) where: Base-Base interactions energy: -386.113 where: short stacking energy: -148.926 Base-Backbone interact. energy: 0.678 local terms energy: -150.491604 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -511.399902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.399902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.037295 (E_RNA) where: Base-Base interactions energy: -359.509 where: short stacking energy: -136.841 Base-Backbone interact. energy: -0.688 local terms energy: -151.840167 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 0.637 (S_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: 70 Temperature: 1.350000 Total energy: -503.804158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.804158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.248961 (E_RNA) where: Base-Base interactions energy: -367.195 where: short stacking energy: -142.916 Base-Backbone interact. energy: -0.084 local terms energy: -136.970284 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -44.056 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -567.121915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.121915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.333881 (E_RNA) where: Base-Base interactions energy: -402.162 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.077 local terms energy: -165.094579 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -47.441 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: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -557.410708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.410708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.881135 (E_RNA) where: Base-Base interactions energy: -398.931 where: short stacking energy: -158.185 Base-Backbone interact. energy: 0.147 local terms energy: -159.096818 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -47.744 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: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -557.471216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.471216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.592102 (E_RNA) where: Base-Base interactions energy: -401.853 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.396 local terms energy: -155.342902 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -554.820059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.820059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.207874 (E_RNA) where: Base-Base interactions energy: -397.614 where: short stacking energy: -151.207 Base-Backbone interact. energy: -0.000 local terms energy: -157.593903 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -540.537186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.537186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.798732 (E_RNA) where: Base-Base interactions energy: -389.836 where: short stacking energy: -155.040 Base-Backbone interact. energy: -0.376 local terms energy: -150.586428 where: bonds (distance) C4'-P energy: -26.377 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -44.451 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: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -537.921488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.921488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.146580 (E_RNA) where: Base-Base interactions energy: -394.171 where: short stacking energy: -158.960 Base-Backbone interact. energy: -0.537 local terms energy: -143.438592 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -46.795 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: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -517.958214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.958214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.190121 (E_RNA) where: Base-Base interactions energy: -382.959 where: short stacking energy: -139.671 Base-Backbone interact. energy: -0.017 local terms energy: -135.213746 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -44.125 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: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -518.573066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.573066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.091961 (E_RNA) where: Base-Base interactions energy: -378.684 where: short stacking energy: -146.242 Base-Backbone interact. energy: 0.222 local terms energy: -140.629331 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -527.588366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.588366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.266123 (E_RNA) where: Base-Base interactions energy: -388.477 where: short stacking energy: -160.248 Base-Backbone interact. energy: -0.143 local terms energy: -139.646370 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -510.052153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.052153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.298672 (E_RNA) where: Base-Base interactions energy: -377.667 where: short stacking energy: -143.625 Base-Backbone interact. energy: -0.697 local terms energy: -131.934694 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -569.806648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.806648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.858520 (E_RNA) where: Base-Base interactions energy: -405.700 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.348 local terms energy: -163.809915 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -51.640 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: 72 Temperature: 0.950000 Total energy: -568.524760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.524760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.865551 (E_RNA) where: Base-Base interactions energy: -414.606 where: short stacking energy: -165.454 Base-Backbone interact. energy: -0.044 local terms energy: -154.215542 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -33.514 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -48.819 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: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -555.791958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.791958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.158145 (E_RNA) where: Base-Base interactions energy: -394.205 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.077 local terms energy: -161.875942 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -26.340 tors. eta vs tors. theta energy: -45.677 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -550.219067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.219067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.653967 (E_RNA) where: Base-Base interactions energy: -393.198 where: short stacking energy: -151.363 Base-Backbone interact. energy: -0.001 local terms energy: -157.454980 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -547.385426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.385426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.768738 (E_RNA) where: Base-Base interactions energy: -389.076 where: short stacking energy: -156.115 Base-Backbone interact. energy: -0.140 local terms energy: -158.551978 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -46.316 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: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -540.858029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.858029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.299213 (E_RNA) where: Base-Base interactions energy: -385.531 where: short stacking energy: -154.756 Base-Backbone interact. energy: -0.109 local terms energy: -155.659983 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -524.478406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.478406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.073879 (E_RNA) where: Base-Base interactions energy: -374.689 where: short stacking energy: -146.986 Base-Backbone interact. energy: -0.006 local terms energy: -150.378971 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -48.094 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: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -513.422222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.422222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.552047 (E_RNA) where: Base-Base interactions energy: -379.446 where: short stacking energy: -148.041 Base-Backbone interact. energy: -0.049 local terms energy: -134.057225 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -43.905 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: 72 Temperature: 1.300000 Total energy: -519.058712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.058712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.356338 (E_RNA) where: Base-Base interactions energy: -379.467 where: short stacking energy: -144.749 Base-Backbone interact. energy: -0.367 local terms energy: -139.522714 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -25.340 tors. eta vs tors. theta energy: -47.984 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: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -509.756701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.756701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.041402 (E_RNA) where: Base-Base interactions energy: -377.511 where: short stacking energy: -143.682 Base-Backbone interact. energy: -0.757 local terms energy: -131.773551 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -569.910412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.910412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.335419 (E_RNA) where: Base-Base interactions energy: -401.447 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.037 local terms energy: -168.851297 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -561.720346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.720346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.807013 (E_RNA) where: Base-Base interactions energy: -401.909 where: short stacking energy: -154.264 Base-Backbone interact. energy: -0.001 local terms energy: -159.896662 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -46.583 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: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -558.854600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.854600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.079892 (E_RNA) where: Base-Base interactions energy: -396.652 where: short stacking energy: -156.409 Base-Backbone interact. energy: -1.297 local terms energy: -161.131096 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -48.679 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: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -553.543449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.543449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.683205 (E_RNA) where: Base-Base interactions energy: -396.460 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.302 local terms energy: -156.920943 where: bonds (distance) C4'-P energy: -24.592 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -50.328 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: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -541.418010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.418010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.788907 (E_RNA) where: Base-Base interactions energy: -385.030 where: short stacking energy: -152.847 Base-Backbone interact. energy: 0.181 local terms energy: -156.939793 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -45.786 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: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -552.327241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.327241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.719236 (E_RNA) where: Base-Base interactions energy: -393.543 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.116 local terms energy: -159.060132 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -25.791 tors. eta vs tors. theta energy: -44.553 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -537.931254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.931254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.392158 (E_RNA) where: Base-Base interactions energy: -382.522 where: short stacking energy: -146.056 Base-Backbone interact. energy: -0.017 local terms energy: -155.852621 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -527.517579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.517579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.975330 (E_RNA) where: Base-Base interactions energy: -378.702 where: short stacking energy: -139.948 Base-Backbone interact. energy: -0.254 local terms energy: -149.019777 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -504.748782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.748782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.341506 (E_RNA) where: Base-Base interactions energy: -367.056 where: short stacking energy: -145.211 Base-Backbone interact. energy: -0.042 local terms energy: -138.243517 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. 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: -501.546554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.546554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.661442 (E_RNA) where: Base-Base interactions energy: -366.772 where: short stacking energy: -139.940 Base-Backbone interact. energy: -0.068 local terms energy: -134.821558 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -45.814 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: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -565.865954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.865954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.061670 (E_RNA) where: Base-Base interactions energy: -402.842 where: short stacking energy: -157.207 Base-Backbone interact. energy: -0.003 local terms energy: -163.216120 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -555.798694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.798694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.199045 (E_RNA) where: Base-Base interactions energy: -402.870 where: short stacking energy: -158.838 Base-Backbone interact. energy: 1.222 local terms energy: -154.550686 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -32.729 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -566.503626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.503626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.791770 (E_RNA) where: Base-Base interactions energy: -404.249 where: short stacking energy: -164.999 Base-Backbone interact. energy: -0.015 local terms energy: -162.527403 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -47.587 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: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -541.007029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.007029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.098288 (E_RNA) where: Base-Base interactions energy: -394.138 where: short stacking energy: -153.465 Base-Backbone interact. energy: -0.428 local terms energy: -146.532220 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -48.640 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: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -538.234144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.234144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.550054 (E_RNA) where: Base-Base interactions energy: -387.961 where: short stacking energy: -146.103 Base-Backbone interact. energy: -0.093 local terms energy: -150.495736 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -46.609 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: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -530.109631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.109631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.711171 (E_RNA) where: Base-Base interactions energy: -388.910 where: short stacking energy: -148.851 Base-Backbone interact. energy: -0.029 local terms energy: -141.771716 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -526.445879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.445879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.948515 (E_RNA) where: Base-Base interactions energy: -385.312 where: short stacking energy: -147.879 Base-Backbone interact. energy: -0.159 local terms energy: -141.477937 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -517.753229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.753229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.752922 (E_RNA) where: Base-Base interactions energy: -374.888 where: short stacking energy: -143.693 Base-Backbone interact. energy: -0.010 local terms energy: -143.855046 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -43.939 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -515.698025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.698025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.992952 (E_RNA) where: Base-Base interactions energy: -370.029 where: short stacking energy: -139.409 Base-Backbone interact. energy: -0.057 local terms energy: -145.906937 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -46.840 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: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -503.526068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.526068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.002251 (E_RNA) where: Base-Base interactions energy: -374.147 where: short stacking energy: -141.618 Base-Backbone interact. energy: -0.131 local terms energy: -129.724380 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -44.380 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -563.009551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.009551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.650723 (E_RNA) where: Base-Base interactions energy: -404.500 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.003 local terms energy: -159.147417 where: bonds (distance) C4'-P energy: -29.595 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -48.910 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -561.567974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.567974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.776927 (E_RNA) where: Base-Base interactions energy: -404.530 where: short stacking energy: -157.513 Base-Backbone interact. energy: 0.860 local terms energy: -158.107016 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -46.094 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: 75 Temperature: 1.000000 Total energy: -555.219914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.219914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.345810 (E_RNA) where: Base-Base interactions energy: -398.940 where: short stacking energy: -148.829 Base-Backbone interact. energy: -0.156 local terms energy: -156.249346 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -48.125 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: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -550.824012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.824012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.231012 (E_RNA) where: Base-Base interactions energy: -398.197 where: short stacking energy: -151.887 Base-Backbone interact. energy: -0.322 local terms energy: -152.712552 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -45.929 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -540.973428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.973428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.746456 (E_RNA) where: Base-Base interactions energy: -385.768 where: short stacking energy: -151.600 Base-Backbone interact. energy: -0.007 local terms energy: -155.971328 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -47.435 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: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -530.332033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.332033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.658038 (E_RNA) where: Base-Base interactions energy: -384.905 where: short stacking energy: -151.478 Base-Backbone interact. energy: -0.036 local terms energy: -145.717282 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -45.121 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: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -522.954543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.954543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.437753 (E_RNA) where: Base-Base interactions energy: -389.290 where: short stacking energy: -147.073 Base-Backbone interact. energy: -0.013 local terms energy: -134.134866 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -515.489308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.489308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.885263 (E_RNA) where: Base-Base interactions energy: -381.377 where: short stacking energy: -152.854 Base-Backbone interact. energy: -0.005 local terms energy: -134.502940 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -522.228721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.228721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.866722 (E_RNA) where: Base-Base interactions energy: -373.529 where: short stacking energy: -148.075 Base-Backbone interact. energy: -0.074 local terms energy: -149.263825 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -46.682 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: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -518.284951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.284951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.892225 (E_RNA) where: Base-Base interactions energy: -372.102 where: short stacking energy: -142.727 Base-Backbone interact. energy: -0.360 local terms energy: -146.430155 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.607 (S_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: -574.402879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.402879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.746123 (E_RNA) where: Base-Base interactions energy: -407.799 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.499 local terms energy: -166.448265 where: bonds (distance) C4'-P energy: -31.641 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -47.492 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: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -565.827656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.827656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.042423 (E_RNA) where: Base-Base interactions energy: -402.866 where: short stacking energy: -159.181 Base-Backbone interact. energy: -0.101 local terms energy: -163.075309 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -35.174 flat angles P-C4'-P energy: -25.815 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -555.711092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.711092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.065239 (E_RNA) where: Base-Base interactions energy: -400.989 where: short stacking energy: -156.485 Base-Backbone interact. energy: 0.559 local terms energy: -155.635029 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -48.394 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: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -551.410344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.410344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.762409 (E_RNA) where: Base-Base interactions energy: -400.214 where: short stacking energy: -158.417 Base-Backbone interact. energy: -0.035 local terms energy: -151.513257 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -529.754298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.754298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.469107 (E_RNA) where: Base-Base interactions energy: -375.614 where: short stacking energy: -144.424 Base-Backbone interact. energy: -0.736 local terms energy: -154.118774 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -46.367 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: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -532.741982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.741982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.870899 (E_RNA) where: Base-Base interactions energy: -399.489 where: short stacking energy: -151.928 Base-Backbone interact. energy: 0.390 local terms energy: -133.772343 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -43.716 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: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -530.266666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.266666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.657594 (E_RNA) where: Base-Base interactions energy: -386.000 where: short stacking energy: -154.718 Base-Backbone interact. energy: -0.418 local terms energy: -144.239244 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -523.060162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.060162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.283718 (E_RNA) where: Base-Base interactions energy: -387.073 where: short stacking energy: -150.153 Base-Backbone interact. energy: -0.010 local terms energy: -136.200943 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -48.931 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -520.827933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.827933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.057990 (E_RNA) where: Base-Base interactions energy: -386.448 where: short stacking energy: -148.775 Base-Backbone interact. energy: -0.232 local terms energy: -134.377775 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -44.508 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: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -510.022820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.022820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.145603 (E_RNA) where: Base-Base interactions energy: -387.601 where: short stacking energy: -147.460 Base-Backbone interact. energy: 0.025 local terms energy: -122.569504 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -43.942 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: 77 Temperature: 0.900000 Total energy: -577.372513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.372513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.498411 (E_RNA) where: Base-Base interactions energy: -413.546 where: short stacking energy: -158.410 Base-Backbone interact. energy: -0.080 local terms energy: -163.873037 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -50.255 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: 7 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -569.064515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.064515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.296272 (E_RNA) where: Base-Base interactions energy: -403.887 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.384 local terms energy: -165.024933 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -46.915 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -556.135240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.135240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.452831 (E_RNA) where: Base-Base interactions energy: -392.499 where: short stacking energy: -156.937 Base-Backbone interact. energy: -0.198 local terms energy: -163.754929 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -551.140103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.140103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.236262 (E_RNA) where: Base-Base interactions energy: -396.972 where: short stacking energy: -151.768 Base-Backbone interact. energy: 0.145 local terms energy: -154.409283 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -47.697 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: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -539.638171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.638171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.224785 (E_RNA) where: Base-Base interactions energy: -382.379 where: short stacking energy: -142.981 Base-Backbone interact. energy: -0.001 local terms energy: -157.845417 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -540.659247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.659247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.795721 (E_RNA) where: Base-Base interactions energy: -386.675 where: short stacking energy: -153.266 Base-Backbone interact. energy: -0.164 local terms energy: -153.956167 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -46.800 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: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -525.996401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.996401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.326744 (E_RNA) where: Base-Base interactions energy: -375.783 where: short stacking energy: -144.724 Base-Backbone interact. energy: -0.164 local terms energy: -150.380240 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -46.285 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: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -522.064180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.064180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.231969 (E_RNA) where: Base-Base interactions energy: -376.011 where: short stacking energy: -152.211 Base-Backbone interact. energy: -0.282 local terms energy: -146.939332 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 1.168 (S_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: -516.027883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.027883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.565292 (E_RNA) where: Base-Base interactions energy: -384.580 where: short stacking energy: -146.624 Base-Backbone interact. energy: -0.545 local terms energy: -131.439633 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -502.719132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.719132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.318101 (E_RNA) where: Base-Base interactions energy: -362.441 where: short stacking energy: -140.445 Base-Backbone interact. energy: -0.065 local terms energy: -140.812529 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -566.168429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.168429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.425865 (E_RNA) where: Base-Base interactions energy: -408.027 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.214 local terms energy: -158.185178 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -45.663 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: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -569.520477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.520477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.789838 (E_RNA) where: Base-Base interactions energy: -402.960 where: short stacking energy: -157.886 Base-Backbone interact. energy: 0.137 local terms energy: -166.966783 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -49.367 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: 3, replica: 1 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -554.988169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.988169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.216266 (E_RNA) where: Base-Base interactions energy: -402.221 where: short stacking energy: -159.388 Base-Backbone interact. energy: -0.038 local terms energy: -152.957049 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -49.050 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -551.836065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.836065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.092369 (E_RNA) where: Base-Base interactions energy: -398.738 where: short stacking energy: -159.456 Base-Backbone interact. energy: 0.150 local terms energy: -153.504355 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -47.052 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: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -548.857700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.857700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.342134 (E_RNA) where: Base-Base interactions energy: -385.965 where: short stacking energy: -151.680 Base-Backbone interact. energy: 1.325 local terms energy: -164.701621 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.484 (S_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: 78 Temperature: 1.150000 Total energy: -542.808260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.808260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.273097 (E_RNA) where: Base-Base interactions energy: -395.905 where: short stacking energy: -158.314 Base-Backbone interact. energy: -0.188 local terms energy: -147.179945 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -527.691120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.691120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.834372 (E_RNA) where: Base-Base interactions energy: -382.370 where: short stacking energy: -149.005 Base-Backbone interact. energy: 0.178 local terms energy: -145.642914 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -45.938 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: 6 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -518.031524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.031524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.464769 (E_RNA) where: Base-Base interactions energy: -376.425 where: short stacking energy: -144.293 Base-Backbone interact. energy: -0.005 local terms energy: -142.034928 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -46.801 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: 9, replica: 8 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -524.954796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.954796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.275576 (E_RNA) where: Base-Base interactions energy: -375.297 where: short stacking energy: -144.776 Base-Backbone interact. energy: -0.121 local terms energy: -149.857269 where: bonds (distance) C4'-P energy: -27.874 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -45.837 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: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -508.426387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.426387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.074120 (E_RNA) where: Base-Base interactions energy: -374.533 where: short stacking energy: -146.203 Base-Backbone interact. energy: -0.050 local terms energy: -134.491176 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -45.311 Dist. restrs. and SS energy: 0.648 (S_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: 79 Temperature: 0.900000 Total energy: -564.194012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.194012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.417763 (E_RNA) where: Base-Base interactions energy: -410.478 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.043 local terms energy: -153.896493 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -49.164 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: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -562.662714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.662714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.836275 (E_RNA) where: Base-Base interactions energy: -400.355 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.057 local terms energy: -162.424910 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -35.690 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -565.392118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.392118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.690657 (E_RNA) where: Base-Base interactions energy: -411.129 where: short stacking energy: -167.161 Base-Backbone interact. energy: -0.004 local terms energy: -154.558223 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -555.176222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.176222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.285681 (E_RNA) where: Base-Base interactions energy: -396.058 where: short stacking energy: -155.062 Base-Backbone interact. energy: -0.636 local terms energy: -158.591689 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -34.327 flat angles P-C4'-P energy: -28.397 tors. eta vs tors. theta energy: -47.943 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: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -543.679052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.679052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.866972 (E_RNA) where: Base-Base interactions energy: -382.820 where: short stacking energy: -147.429 Base-Backbone interact. energy: -0.012 local terms energy: -161.034800 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -46.478 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: 79 Temperature: 1.150000 Total energy: -534.098089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.098089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.660840 (E_RNA) where: Base-Base interactions energy: -385.690 where: short stacking energy: -153.470 Base-Backbone interact. energy: 1.150 local terms energy: -150.120915 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -43.587 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: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -528.416305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.416305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.157848 (E_RNA) where: Base-Base interactions energy: -376.394 where: short stacking energy: -148.303 Base-Backbone interact. energy: -0.102 local terms energy: -152.661869 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.742 (S_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: 79 Temperature: 1.250000 Total energy: -518.135391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.135391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.141992 (E_RNA) where: Base-Base interactions energy: -380.813 where: short stacking energy: -147.148 Base-Backbone interact. energy: -0.050 local terms energy: -137.278108 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -47.027 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: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -519.598499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.598499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.320843 (E_RNA) where: Base-Base interactions energy: -386.544 where: short stacking energy: -147.068 Base-Backbone interact. energy: -0.149 local terms energy: -133.628312 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -44.390 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -506.059022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.059022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.829010 (E_RNA) where: Base-Base interactions energy: -359.559 where: short stacking energy: -135.136 Base-Backbone interact. energy: -0.112 local terms energy: -147.157993 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -43.179 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -571.080114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.080114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.332670 (E_RNA) where: Base-Base interactions energy: -411.321 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.071 local terms energy: -159.941164 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -48.805 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: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -562.798301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.798301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.050558 (E_RNA) where: Base-Base interactions energy: -407.546 where: short stacking energy: -155.617 Base-Backbone interact. energy: -0.103 local terms energy: -155.401556 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -562.302370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.302370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.500300 (E_RNA) where: Base-Base interactions energy: -404.569 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.076 local terms energy: -157.854425 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -47.157 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: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -545.254941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.254941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.846663 (E_RNA) where: Base-Base interactions energy: -384.449 where: short stacking energy: -153.240 Base-Backbone interact. energy: -0.128 local terms energy: -161.269265 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -47.520 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: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -555.193068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.193068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.377426 (E_RNA) where: Base-Base interactions energy: -404.379 where: short stacking energy: -156.892 Base-Backbone interact. energy: -0.063 local terms energy: -150.935828 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -50.543 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: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -542.991223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.991223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.144083 (E_RNA) where: Base-Base interactions energy: -393.532 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.016 local terms energy: -149.596577 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -527.864442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.864442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.538199 (E_RNA) where: Base-Base interactions energy: -384.773 where: short stacking energy: -147.836 Base-Backbone interact. energy: -0.055 local terms energy: -143.709987 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -42.755 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -524.271106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.271106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.730630 (E_RNA) where: Base-Base interactions energy: -386.568 where: short stacking energy: -149.995 Base-Backbone interact. energy: -0.058 local terms energy: -138.105118 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -44.154 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -518.912120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.912120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.974429 (E_RNA) where: Base-Base interactions energy: -377.079 where: short stacking energy: -150.996 Base-Backbone interact. energy: -0.362 local terms energy: -141.533027 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -48.158 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: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -517.760553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.760553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.267846 (E_RNA) where: Base-Base interactions energy: -374.605 where: short stacking energy: -144.507 Base-Backbone interact. energy: -0.037 local terms energy: -143.626168 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -572.950766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.950766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.098146 (E_RNA) where: Base-Base interactions energy: -408.733 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.003 local terms energy: -164.362492 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -49.250 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: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -570.091698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.091698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.100751 (E_RNA) where: Base-Base interactions energy: -410.477 where: short stacking energy: -158.913 Base-Backbone interact. energy: 1.064 local terms energy: -160.688227 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -47.218 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: 81 Temperature: 1.000000 Total energy: -551.282272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.282272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.442890 (E_RNA) where: Base-Base interactions energy: -401.106 where: short stacking energy: -160.607 Base-Backbone interact. energy: -1.195 local terms energy: -149.141794 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -46.481 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: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -557.600644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.600644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.750391 (E_RNA) where: Base-Base interactions energy: -400.487 where: short stacking energy: -151.697 Base-Backbone interact. energy: -0.254 local terms energy: -157.009796 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -49.123 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: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -550.317417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.317417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.972389 (E_RNA) where: Base-Base interactions energy: -394.607 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.066 local terms energy: -156.299609 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.655 (S_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: 81 Temperature: 1.150000 Total energy: -532.139769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.139769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.299130 (E_RNA) where: Base-Base interactions energy: -387.719 where: short stacking energy: -151.249 Base-Backbone interact. energy: -0.044 local terms energy: -144.535720 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -46.963 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: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -538.774744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.774744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.315552 (E_RNA) where: Base-Base interactions energy: -388.569 where: short stacking energy: -150.877 Base-Backbone interact. energy: -0.155 local terms energy: -150.592221 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -527.294090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.294090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.549258 (E_RNA) where: Base-Base interactions energy: -385.438 where: short stacking energy: -146.613 Base-Backbone interact. energy: -0.159 local terms energy: -141.952260 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -27.523 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -44.005 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: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -502.568906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.568906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.940765 (E_RNA) where: Base-Base interactions energy: -365.720 where: short stacking energy: -138.010 Base-Backbone interact. energy: -1.027 local terms energy: -136.193872 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -513.629502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.629502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.926513 (E_RNA) where: Base-Base interactions energy: -373.805 where: short stacking energy: -144.332 Base-Backbone interact. energy: -0.024 local terms energy: -140.097473 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -573.742109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.742109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.986671 (E_RNA) where: Base-Base interactions energy: -402.923 where: short stacking energy: -154.808 Base-Backbone interact. energy: -0.250 local terms energy: -170.813103 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -47.782 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -561.317141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.317141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.497787 (E_RNA) where: Base-Base interactions energy: -393.497 where: short stacking energy: -158.260 Base-Backbone interact. energy: -0.001 local terms energy: -167.999086 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -48.126 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: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -557.703284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.703284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.172279 (E_RNA) where: Base-Base interactions energy: -396.235 where: short stacking energy: -155.644 Base-Backbone interact. energy: -0.002 local terms energy: -161.935194 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -33.285 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -49.093 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: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -556.047523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.047523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.252094 (E_RNA) where: Base-Base interactions energy: -398.803 where: short stacking energy: -153.326 Base-Backbone interact. energy: -0.045 local terms energy: -157.403612 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -542.862468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.862468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.149993 (E_RNA) where: Base-Base interactions energy: -395.909 where: short stacking energy: -154.509 Base-Backbone interact. energy: -0.069 local terms energy: -147.171965 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -540.907523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.907523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.086085 (E_RNA) where: Base-Base interactions energy: -392.834 where: short stacking energy: -151.718 Base-Backbone interact. energy: -0.358 local terms energy: -147.894030 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -44.248 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: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -539.565130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.565130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.002299 (E_RNA) where: Base-Base interactions energy: -397.149 where: short stacking energy: -154.721 Base-Backbone interact. energy: -0.081 local terms energy: -142.771997 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -527.186134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.186134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.749489 (E_RNA) where: Base-Base interactions energy: -375.969 where: short stacking energy: -154.947 Base-Backbone interact. energy: -0.267 local terms energy: -151.513948 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -46.075 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: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -513.537648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.537648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.289643 (E_RNA) where: Base-Base interactions energy: -372.357 where: short stacking energy: -137.879 Base-Backbone interact. energy: -0.410 local terms energy: -141.522438 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -47.540 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -497.709349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.709349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.060688 (E_RNA) where: Base-Base interactions energy: -354.984 where: short stacking energy: -129.224 Base-Backbone interact. energy: 0.189 local terms energy: -143.265337 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -572.645874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.645874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.809104 (E_RNA) where: Base-Base interactions energy: -403.250 where: short stacking energy: -155.894 Base-Backbone interact. energy: -0.084 local terms energy: -169.474725 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -47.844 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: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -559.516343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.516343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.115133 (E_RNA) where: Base-Base interactions energy: -402.984 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.130 local terms energy: -157.001015 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -550.778061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.778061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.939578 (E_RNA) where: Base-Base interactions energy: -394.916 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.011 local terms energy: -156.012187 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -546.921941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.921941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.048713 (E_RNA) where: Base-Base interactions energy: -392.219 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.417 local terms energy: -154.412159 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -46.370 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: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -537.868422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.868422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.064522 (E_RNA) where: Base-Base interactions energy: -388.069 where: short stacking energy: -150.120 Base-Backbone interact. energy: -0.132 local terms energy: -149.863445 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -45.545 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: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -538.976076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.976076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.317777 (E_RNA) where: Base-Base interactions energy: -389.757 where: short stacking energy: -155.334 Base-Backbone interact. energy: -0.179 local terms energy: -149.381591 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -534.630752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.630752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.863622 (E_RNA) where: Base-Base interactions energy: -393.797 where: short stacking energy: -151.344 Base-Backbone interact. energy: -0.019 local terms energy: -141.047709 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -45.597 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -515.550344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.550344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.673828 (E_RNA) where: Base-Base interactions energy: -376.970 where: short stacking energy: -146.490 Base-Backbone interact. energy: -0.488 local terms energy: -138.215929 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -44.326 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: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -545.347620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.347620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.494154 (E_RNA) where: Base-Base interactions energy: -391.839 where: short stacking energy: -150.393 Base-Backbone interact. energy: -0.092 local terms energy: -153.563300 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -43.850 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: 3 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -492.754171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.754171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.170260 (E_RNA) where: Base-Base interactions energy: -352.607 where: short stacking energy: -131.812 Base-Backbone interact. energy: -0.113 local terms energy: -140.450074 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -570.673454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.673454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.924409 (E_RNA) where: Base-Base interactions energy: -404.160 where: short stacking energy: -158.352 Base-Backbone interact. energy: -0.790 local terms energy: -165.974507 where: bonds (distance) C4'-P energy: -30.158 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -49.369 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: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -563.644178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.644178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.342926 (E_RNA) where: Base-Base interactions energy: -401.859 where: short stacking energy: -155.873 Base-Backbone interact. energy: -0.583 local terms energy: -161.900989 where: bonds (distance) C4'-P energy: -30.080 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -46.223 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: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -556.207292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.207292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.242076 (E_RNA) where: Base-Base interactions energy: -403.870 where: short stacking energy: -154.481 Base-Backbone interact. energy: -0.013 local terms energy: -152.359458 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -48.252 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -544.221005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.221005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.235752 (E_RNA) where: Base-Base interactions energy: -390.950 where: short stacking energy: -155.263 Base-Backbone interact. energy: -0.048 local terms energy: -153.237778 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -46.258 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: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -553.615107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.615107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.908409 (E_RNA) where: Base-Base interactions energy: -402.513 where: short stacking energy: -156.066 Base-Backbone interact. energy: -0.036 local terms energy: -151.359945 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -537.088611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.088611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.585893 (E_RNA) where: Base-Base interactions energy: -385.049 where: short stacking energy: -142.582 Base-Backbone interact. energy: 0.135 local terms energy: -152.671332 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -24.358 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -530.416031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.416031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.770220 (E_RNA) where: Base-Base interactions energy: -378.658 where: short stacking energy: -145.855 Base-Backbone interact. energy: -0.318 local terms energy: -151.793397 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -46.243 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: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -521.855971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.855971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.330115 (E_RNA) where: Base-Base interactions energy: -367.587 where: short stacking energy: -147.544 Base-Backbone interact. energy: -0.036 local terms energy: -154.707404 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -47.410 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: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -514.524291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.524291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.731470 (E_RNA) where: Base-Base interactions energy: -386.516 where: short stacking energy: -148.690 Base-Backbone interact. energy: -0.252 local terms energy: -127.963152 where: bonds (distance) C4'-P energy: -10.379 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -48.141 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: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -507.993029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.993029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.398385 (E_RNA) where: Base-Base interactions energy: -369.882 where: short stacking energy: -138.331 Base-Backbone interact. energy: -1.020 local terms energy: -137.496260 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -47.934 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: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -566.606765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.606765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.921699 (E_RNA) where: Base-Base interactions energy: -414.028 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.003 local terms energy: -152.890640 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -46.039 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: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -567.126197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.126197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.232943 (E_RNA) where: Base-Base interactions energy: -411.361 where: short stacking energy: -154.711 Base-Backbone interact. energy: -0.061 local terms energy: -155.810806 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -46.715 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: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -555.397806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.397806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.801441 (E_RNA) where: Base-Base interactions energy: -397.371 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.038 local terms energy: -158.392582 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -546.730797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.730797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.012426 (E_RNA) where: Base-Base interactions energy: -393.135 where: short stacking energy: -150.134 Base-Backbone interact. energy: -0.055 local terms energy: -153.822957 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -547.517679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.517679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.669086 (E_RNA) where: Base-Base interactions energy: -389.008 where: short stacking energy: -150.645 Base-Backbone interact. energy: -0.008 local terms energy: -158.652983 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -48.959 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: 85 Temperature: 1.150000 Total energy: -542.079277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.079277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.298119 (E_RNA) where: Base-Base interactions energy: -393.734 where: short stacking energy: -154.857 Base-Backbone interact. energy: -0.117 local terms energy: -148.446974 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -531.370550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.370550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.901235 (E_RNA) where: Base-Base interactions energy: -375.965 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.096 local terms energy: -155.841072 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -30.173 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -530.396410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.396410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.577240 (E_RNA) where: Base-Base interactions energy: -393.234 where: short stacking energy: -148.751 Base-Backbone interact. energy: 0.343 local terms energy: -137.686217 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -521.740635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.740635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.941778 (E_RNA) where: Base-Base interactions energy: -384.454 where: short stacking energy: -149.320 Base-Backbone interact. energy: -0.010 local terms energy: -137.478343 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -514.760948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.760948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.066952 (E_RNA) where: Base-Base interactions energy: -378.038 where: short stacking energy: -137.040 Base-Backbone interact. energy: -0.139 local terms energy: -136.890454 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -576.160699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.160699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.365358 (E_RNA) where: Base-Base interactions energy: -415.166 where: short stacking energy: -165.176 Base-Backbone interact. energy: -0.147 local terms energy: -161.052166 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -567.672152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.672152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.902158 (E_RNA) where: Base-Base interactions energy: -404.525 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.032 local terms energy: -163.345201 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -51.827 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -559.942968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.942968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.979592 (E_RNA) where: Base-Base interactions energy: -392.136 where: short stacking energy: -149.061 Base-Backbone interact. energy: -0.212 local terms energy: -167.631960 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -47.840 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: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -550.225523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.225523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.827751 (E_RNA) where: Base-Base interactions energy: -392.919 where: short stacking energy: -155.824 Base-Backbone interact. energy: -0.101 local terms energy: -157.807390 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -538.017313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.017313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.412999 (E_RNA) where: Base-Base interactions energy: -389.914 where: short stacking energy: -152.992 Base-Backbone interact. energy: -0.210 local terms energy: -148.288966 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -44.874 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: 6, replica: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -536.826244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.826244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.094148 (E_RNA) where: Base-Base interactions energy: -388.979 where: short stacking energy: -149.260 Base-Backbone interact. energy: -0.044 local terms energy: -148.071487 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -46.671 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: 7, replica: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -532.864997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.864997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.185031 (E_RNA) where: Base-Base interactions energy: -379.105 where: short stacking energy: -146.183 Base-Backbone interact. energy: -0.100 local terms energy: -153.979371 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -522.650980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.650980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.025651 (E_RNA) where: Base-Base interactions energy: -385.695 where: short stacking energy: -146.033 Base-Backbone interact. energy: -0.021 local terms energy: -137.309805 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -44.976 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: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -519.438323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.438323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.040269 (E_RNA) where: Base-Base interactions energy: -369.059 where: short stacking energy: -147.233 Base-Backbone interact. energy: -0.103 local terms energy: -150.878794 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -506.148795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.148795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.626852 (E_RNA) where: Base-Base interactions energy: -370.241 where: short stacking energy: -143.915 Base-Backbone interact. energy: -0.129 local terms energy: -136.257140 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -45.704 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -564.033549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.033549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.482102 (E_RNA) where: Base-Base interactions energy: -404.888 where: short stacking energy: -164.187 Base-Backbone interact. energy: -0.065 local terms energy: -159.528331 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -560.648209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.648209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.073132 (E_RNA) where: Base-Base interactions energy: -402.749 where: short stacking energy: -156.536 Base-Backbone interact. energy: -0.170 local terms energy: -158.154216 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -48.287 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: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -550.571628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.571628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.757452 (E_RNA) where: Base-Base interactions energy: -398.108 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.345 local terms energy: -152.304456 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -45.713 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: 87 Temperature: 1.050000 Total energy: -550.398559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.398559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.851972 (E_RNA) where: Base-Base interactions energy: -394.240 where: short stacking energy: -158.605 Base-Backbone interact. energy: -0.008 local terms energy: -156.603957 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -551.605735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.605735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.056033 (E_RNA) where: Base-Base interactions energy: -398.155 where: short stacking energy: -158.181 Base-Backbone interact. energy: -0.058 local terms energy: -153.843568 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -48.733 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: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -547.150226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.150226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.309501 (E_RNA) where: Base-Base interactions energy: -398.280 where: short stacking energy: -154.079 Base-Backbone interact. energy: 0.653 local terms energy: -149.682557 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -47.898 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: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -526.278276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.278276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.683743 (E_RNA) where: Base-Base interactions energy: -379.884 where: short stacking energy: -150.164 Base-Backbone interact. energy: -0.784 local terms energy: -146.015364 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -46.637 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: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -517.320484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.320484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.499167 (E_RNA) where: Base-Base interactions energy: -380.396 where: short stacking energy: -147.201 Base-Backbone interact. energy: -0.074 local terms energy: -137.029375 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -47.065 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: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -509.052112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.052112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.384529 (E_RNA) where: Base-Base interactions energy: -379.769 where: short stacking energy: -145.256 Base-Backbone interact. energy: -0.064 local terms energy: -129.551895 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -39.260 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: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -511.716016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.716016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.938750 (E_RNA) where: Base-Base interactions energy: -367.459 where: short stacking energy: -145.982 Base-Backbone interact. energy: -0.201 local terms energy: -144.278796 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -44.895 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: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -571.492567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.492567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.608505 (E_RNA) where: Base-Base interactions energy: -415.740 where: short stacking energy: -165.997 Base-Backbone interact. energy: -0.102 local terms energy: -155.766546 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -49.089 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -564.876562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.876562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.927432 (E_RNA) where: Base-Base interactions energy: -409.273 where: short stacking energy: -162.912 Base-Backbone interact. energy: 0.028 local terms energy: -155.681901 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -49.930 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: 88 Temperature: 1.000000 Total energy: -553.035140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.035140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.357724 (E_RNA) where: Base-Base interactions energy: -394.413 where: short stacking energy: -156.663 Base-Backbone interact. energy: -0.400 local terms energy: -158.544967 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -49.836 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: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -547.278913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.278913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.599117 (E_RNA) where: Base-Base interactions energy: -401.652 where: short stacking energy: -154.805 Base-Backbone interact. energy: 0.167 local terms energy: -146.114185 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -46.370 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: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -551.909027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.909027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.957567 (E_RNA) where: Base-Base interactions energy: -395.369 where: short stacking energy: -148.160 Base-Backbone interact. energy: -0.018 local terms energy: -156.570456 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -43.400 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: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -535.036096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.036096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.324880 (E_RNA) where: Base-Base interactions energy: -389.601 where: short stacking energy: -148.121 Base-Backbone interact. energy: -1.071 local terms energy: -144.653104 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -46.596 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: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -526.634057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.634057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.148688 (E_RNA) where: Base-Base interactions energy: -379.427 where: short stacking energy: -147.463 Base-Backbone interact. energy: -0.462 local terms energy: -147.259696 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.515 (S_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: 88 Temperature: 1.250000 Total energy: -513.623803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.623803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.907919 (E_RNA) where: Base-Base interactions energy: -376.933 where: short stacking energy: -148.066 Base-Backbone interact. energy: -0.024 local terms energy: -136.950881 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -46.550 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: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -532.760874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.760874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.186006 (E_RNA) where: Base-Base interactions energy: -384.466 where: short stacking energy: -153.224 Base-Backbone interact. energy: -0.248 local terms energy: -148.472442 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -44.318 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: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -516.577305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.577305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.869660 (E_RNA) where: Base-Base interactions energy: -380.358 where: short stacking energy: -148.582 Base-Backbone interact. energy: -0.685 local terms energy: -135.826688 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -43.824 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: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -572.168829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.168829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.284419 (E_RNA) where: Base-Base interactions energy: -407.771 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.380 local terms energy: -164.134010 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -568.654788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.654788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.785753 (E_RNA) where: Base-Base interactions energy: -413.533 where: short stacking energy: -166.037 Base-Backbone interact. energy: 0.163 local terms energy: -155.415219 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -48.155 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: 89 Temperature: 1.000000 Total energy: -559.065252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.065252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.351213 (E_RNA) where: Base-Base interactions energy: -401.707 where: short stacking energy: -157.020 Base-Backbone interact. energy: -0.368 local terms energy: -157.275592 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -46.614 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: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -549.125215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.125215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.240569 (E_RNA) where: Base-Base interactions energy: -388.450 where: short stacking energy: -148.379 Base-Backbone interact. energy: -0.043 local terms energy: -160.748073 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -37.446 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -46.824 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: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -543.071283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.071283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.297922 (E_RNA) where: Base-Base interactions energy: -394.373 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.061 local terms energy: -148.864504 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -47.131 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: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -534.744077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.744077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.214474 (E_RNA) where: Base-Base interactions energy: -394.874 where: short stacking energy: -152.647 Base-Backbone interact. energy: -0.001 local terms energy: -140.339026 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -528.697448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.697448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.954927 (E_RNA) where: Base-Base interactions energy: -379.744 where: short stacking energy: -146.735 Base-Backbone interact. energy: -0.068 local terms energy: -149.143335 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -47.783 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: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -521.668148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.668148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.044099 (E_RNA) where: Base-Base interactions energy: -376.282 where: short stacking energy: -151.054 Base-Backbone interact. energy: -0.013 local terms energy: -145.749031 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -521.545864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.545864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.225729 (E_RNA) where: Base-Base interactions energy: -373.873 where: short stacking energy: -149.411 Base-Backbone interact. energy: -0.053 local terms energy: -148.299213 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -47.595 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. 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: -512.088615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.088615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.424318 (E_RNA) where: Base-Base interactions energy: -373.533 where: short stacking energy: -139.306 Base-Backbone interact. energy: -0.257 local terms energy: -138.634660 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -44.703 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: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -567.831404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.831404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.065133 (E_RNA) where: Base-Base interactions energy: -410.957 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.052 local terms energy: -157.056095 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -47.419 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: 90 Temperature: 0.950000 Total energy: -569.407773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.407773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.892907 (E_RNA) where: Base-Base interactions energy: -409.421 where: short stacking energy: -167.343 Base-Backbone interact. energy: -0.001 local terms energy: -160.471394 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -46.112 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: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -552.090981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.090981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.366376 (E_RNA) where: Base-Base interactions energy: -398.169 where: short stacking energy: -156.837 Base-Backbone interact. energy: -0.056 local terms energy: -154.141854 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -46.518 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: 4, replica: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -542.351251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.351251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.618582 (E_RNA) where: Base-Base interactions energy: -392.975 where: short stacking energy: -153.168 Base-Backbone interact. energy: 0.192 local terms energy: -149.836302 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -532.682949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.682949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.999732 (E_RNA) where: Base-Base interactions energy: -386.558 where: short stacking energy: -145.266 Base-Backbone interact. energy: -0.132 local terms energy: -146.310113 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -44.997 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: 6, replica: 1 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -540.206852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.206852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.362673 (E_RNA) where: Base-Base interactions energy: -379.886 where: short stacking energy: -144.977 Base-Backbone interact. energy: -0.076 local terms energy: -160.400825 where: bonds (distance) C4'-P energy: -34.068 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -524.505833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.505833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.008850 (E_RNA) where: Base-Base interactions energy: -382.250 where: short stacking energy: -143.111 Base-Backbone interact. energy: -0.099 local terms energy: -142.660297 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -517.542149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.542149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.950127 (E_RNA) where: Base-Base interactions energy: -374.805 where: short stacking energy: -149.066 Base-Backbone interact. energy: -0.059 local terms energy: -143.086180 where: bonds (distance) C4'-P energy: -13.343 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -508.055586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.055586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.097349 (E_RNA) where: Base-Base interactions energy: -372.339 where: short stacking energy: -141.149 Base-Backbone interact. energy: -0.016 local terms energy: -135.742142 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -44.709 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: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -510.975143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.975143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.261445 (E_RNA) where: Base-Base interactions energy: -367.351 where: short stacking energy: -143.380 Base-Backbone interact. energy: -0.099 local terms energy: -143.812276 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -46.365 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: 91 Temperature: 0.900000 Total energy: -570.771948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.771948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.181624 (E_RNA) where: Base-Base interactions energy: -405.197 where: short stacking energy: -157.901 Base-Backbone interact. energy: -0.351 local terms energy: -165.633624 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -51.258 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: 2, replica: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -561.065926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.065926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.430361 (E_RNA) where: Base-Base interactions energy: -404.460 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.001 local terms energy: -156.969875 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -555.508011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.508011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.779097 (E_RNA) where: Base-Base interactions energy: -391.261 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.222 local terms energy: -164.295714 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -47.974 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -546.432254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.432254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.786199 (E_RNA) where: Base-Base interactions energy: -389.850 where: short stacking energy: -148.963 Base-Backbone interact. energy: 0.129 local terms energy: -157.065511 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -539.713507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.713507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.990775 (E_RNA) where: Base-Base interactions energy: -390.759 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.218 local terms energy: -149.014432 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -543.902969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.902969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.191230 (E_RNA) where: Base-Base interactions energy: -387.250 where: short stacking energy: -155.143 Base-Backbone interact. energy: -0.720 local terms energy: -156.221030 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -46.873 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: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -531.163062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.163062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.712108 (E_RNA) where: Base-Base interactions energy: -375.486 where: short stacking energy: -141.697 Base-Backbone interact. energy: -0.296 local terms energy: -155.930044 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -512.918938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.918938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.260548 (E_RNA) where: Base-Base interactions energy: -388.970 where: short stacking energy: -148.147 Base-Backbone interact. energy: 0.845 local terms energy: -125.135601 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -43.674 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: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -520.888792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.888792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.363132 (E_RNA) where: Base-Base interactions energy: -379.982 where: short stacking energy: -151.982 Base-Backbone interact. energy: -0.070 local terms energy: -141.311975 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -44.040 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: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -500.906903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.906903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.471767 (E_RNA) where: Base-Base interactions energy: -362.906 where: short stacking energy: -142.811 Base-Backbone interact. energy: -0.010 local terms energy: -138.555685 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -43.649 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -560.190726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.190726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.317273 (E_RNA) where: Base-Base interactions energy: -398.434 where: short stacking energy: -153.035 Base-Backbone interact. energy: -0.075 local terms energy: -161.808380 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -562.693151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.693151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.102072 (E_RNA) where: Base-Base interactions energy: -397.288 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.304 local terms energy: -165.510696 where: bonds (distance) C4'-P energy: -30.043 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -47.810 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: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -550.974103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.974103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.129533 (E_RNA) where: Base-Base interactions energy: -395.966 where: short stacking energy: -151.238 Base-Backbone interact. energy: -0.081 local terms energy: -155.082427 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -31.639 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -46.543 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -547.935334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.935334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.211308 (E_RNA) where: Base-Base interactions energy: -384.208 where: short stacking energy: -148.925 Base-Backbone interact. energy: -0.082 local terms energy: -163.921566 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -48.145 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: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -541.965290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.965290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.207637 (E_RNA) where: Base-Base interactions energy: -388.280 where: short stacking energy: -151.858 Base-Backbone interact. energy: -0.032 local terms energy: -153.896235 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -534.252771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.252771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.867760 (E_RNA) where: Base-Base interactions energy: -385.628 where: short stacking energy: -149.888 Base-Backbone interact. energy: -0.008 local terms energy: -149.231272 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -22.221 tors. eta vs tors. theta energy: -43.948 Dist. restrs. and SS energy: 0.615 (S_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: 92 Temperature: 1.200000 Total energy: -532.594484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.594484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.807721 (E_RNA) where: Base-Base interactions energy: -384.214 where: short stacking energy: -147.146 Base-Backbone interact. energy: -0.161 local terms energy: -148.432524 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -44.778 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: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -521.578807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.578807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.905699 (E_RNA) where: Base-Base interactions energy: -376.073 where: short stacking energy: -141.068 Base-Backbone interact. energy: 0.685 local terms energy: -146.516947 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -519.908325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.908325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.080139 (E_RNA) where: Base-Base interactions energy: -380.095 where: short stacking energy: -147.976 Base-Backbone interact. energy: -0.170 local terms energy: -139.815063 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -48.755 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: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -511.236228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.236228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.411258 (E_RNA) where: Base-Base interactions energy: -378.755 where: short stacking energy: -153.442 Base-Backbone interact. energy: -0.066 local terms energy: -133.590661 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -46.163 Dist. restrs. and SS energy: 1.175 (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: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -565.699260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.699260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.904216 (E_RNA) where: Base-Base interactions energy: -408.282 where: short stacking energy: -162.437 Base-Backbone interact. energy: -0.144 local terms energy: -157.478173 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -50.550 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -574.639750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.639750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.876011 (E_RNA) where: Base-Base interactions energy: -411.841 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.101 local terms energy: -162.933632 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -562.449028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.449028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.875111 (E_RNA) where: Base-Base interactions energy: -408.744 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.002 local terms energy: -154.129673 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -49.891 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: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -549.690375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.690375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.834568 (E_RNA) where: Base-Base interactions energy: -400.637 where: short stacking energy: -152.728 Base-Backbone interact. energy: -0.101 local terms energy: -149.096591 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -48.771 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: 93 Temperature: 1.100000 Total energy: -543.831675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.831675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.120947 (E_RNA) where: Base-Base interactions energy: -390.033 where: short stacking energy: -150.877 Base-Backbone interact. energy: -0.056 local terms energy: -154.031977 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -47.975 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: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -526.335059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.335059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.537482 (E_RNA) where: Base-Base interactions energy: -384.115 where: short stacking energy: -152.071 Base-Backbone interact. energy: -0.001 local terms energy: -142.421387 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -45.925 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: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -541.813237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.813237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.906627 (E_RNA) where: Base-Base interactions energy: -393.537 where: short stacking energy: -155.472 Base-Backbone interact. energy: -0.069 local terms energy: -148.301138 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -46.899 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: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -521.970448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.970448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.387933 (E_RNA) where: Base-Base interactions energy: -374.958 where: short stacking energy: -143.391 Base-Backbone interact. energy: -0.140 local terms energy: -147.289813 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -47.914 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: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -511.061809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.061809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.046698 (E_RNA) where: Base-Base interactions energy: -370.415 where: short stacking energy: -149.338 Base-Backbone interact. energy: -0.224 local terms energy: -141.408059 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.985 (S_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: 93 Temperature: 1.350000 Total energy: -509.718132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.718132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.497662 (E_RNA) where: Base-Base interactions energy: -364.181 where: short stacking energy: -142.439 Base-Backbone interact. energy: -0.118 local terms energy: -146.199183 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -43.830 Dist. restrs. and SS energy: 0.780 (S_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: 94 Temperature: 0.900000 Total energy: -573.401627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.401627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.492362 (E_RNA) where: Base-Base interactions energy: -406.967 where: short stacking energy: -157.612 Base-Backbone interact. energy: 0.136 local terms energy: -166.662127 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -26.604 tors. eta vs tors. theta energy: -49.508 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: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -563.960175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.960175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.186329 (E_RNA) where: Base-Base interactions energy: -396.553 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.161 local terms energy: -167.472396 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -33.572 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -47.704 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: 94 Temperature: 1.000000 Total energy: -553.061549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.061549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.222642 (E_RNA) where: Base-Base interactions energy: -392.733 where: short stacking energy: -143.573 Base-Backbone interact. energy: 0.612 local terms energy: -161.101624 where: bonds (distance) C4'-P energy: -32.643 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -42.407 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: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -550.601091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.601091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.107402 (E_RNA) where: Base-Base interactions energy: -400.492 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.080 local terms energy: -150.534832 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -47.178 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -531.846029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.846029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.912020 (E_RNA) where: Base-Base interactions energy: -392.086 where: short stacking energy: -145.580 Base-Backbone interact. energy: -0.021 local terms energy: -139.805736 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -43.101 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: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -536.985299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.985299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.185559 (E_RNA) where: Base-Base interactions energy: -391.625 where: short stacking energy: -154.883 Base-Backbone interact. energy: -0.027 local terms energy: -145.533384 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -47.891 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: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -538.623537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.623537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.802675 (E_RNA) where: Base-Base interactions energy: -394.723 where: short stacking energy: -152.912 Base-Backbone interact. energy: -0.031 local terms energy: -144.048301 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -47.327 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: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -514.300632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.300632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.813893 (E_RNA) where: Base-Base interactions energy: -385.557 where: short stacking energy: -148.610 Base-Backbone interact. energy: -0.021 local terms energy: -129.236316 where: bonds (distance) C4'-P energy: -9.846 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 0.513 (S_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: 94 Temperature: 1.300000 Total energy: -520.664983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.664983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.812417 (E_RNA) where: Base-Base interactions energy: -379.153 where: short stacking energy: -145.272 Base-Backbone interact. energy: -0.006 local terms energy: -141.652978 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -45.822 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: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -509.602023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.602023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.924915 (E_RNA) where: Base-Base interactions energy: -381.510 where: short stacking energy: -147.844 Base-Backbone interact. energy: -0.145 local terms energy: -128.270118 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -42.523 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -570.081330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.081330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.306806 (E_RNA) where: Base-Base interactions energy: -405.596 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.040 local terms energy: -164.670286 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -25.551 tors. eta vs tors. theta energy: -48.177 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: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -563.181829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.181829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.451716 (E_RNA) where: Base-Base interactions energy: -402.759 where: short stacking energy: -160.228 Base-Backbone interact. energy: -0.027 local terms energy: -160.665827 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -47.329 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: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -555.575522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.575522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.818635 (E_RNA) where: Base-Base interactions energy: -395.973 where: short stacking energy: -151.596 Base-Backbone interact. energy: -0.017 local terms energy: -159.828535 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -46.665 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: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -553.974653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.974653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.110297 (E_RNA) where: Base-Base interactions energy: -399.778 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.008 local terms energy: -154.324404 where: bonds (distance) C4'-P energy: -33.695 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -531.930122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.930122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.717153 (E_RNA) where: Base-Base interactions energy: -380.011 where: short stacking energy: -152.145 Base-Backbone interact. energy: -0.610 local terms energy: -152.095981 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -533.862381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.862381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.067388 (E_RNA) where: Base-Base interactions energy: -385.013 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.331 local terms energy: -148.723092 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -48.719 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: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -527.548529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.548529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.908480 (E_RNA) where: Base-Base interactions energy: -385.294 where: short stacking energy: -149.826 Base-Backbone interact. energy: 0.212 local terms energy: -142.826054 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -519.705092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.705092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.151845 (E_RNA) where: Base-Base interactions energy: -369.883 where: short stacking energy: -144.442 Base-Backbone interact. energy: -0.112 local terms energy: -150.157761 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -49.291 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: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -517.326216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.326216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.626199 (E_RNA) where: Base-Base interactions energy: -380.323 where: short stacking energy: -141.459 Base-Backbone interact. energy: -0.085 local terms energy: -137.217933 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -42.269 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: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -509.469359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.469359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.127770 (E_RNA) where: Base-Base interactions energy: -366.802 where: short stacking energy: -141.403 Base-Backbone interact. energy: -0.061 local terms energy: -143.265381 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.658 (S_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: 96 Temperature: 0.900000 Total energy: -574.911694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.911694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.253290 (E_RNA) where: Base-Base interactions energy: -410.152 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.103 local terms energy: -164.998457 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -49.866 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: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -558.362279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.362279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.650746 (E_RNA) where: Base-Base interactions energy: -388.458 where: short stacking energy: -155.247 Base-Backbone interact. energy: -0.003 local terms energy: -170.189722 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -50.116 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: 3, replica: 6 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -553.819378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.819378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.059497 (E_RNA) where: Base-Base interactions energy: -401.137 where: short stacking energy: -155.354 Base-Backbone interact. energy: -0.115 local terms energy: -152.807366 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -48.157 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -555.135154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.135154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.235039 (E_RNA) where: Base-Base interactions energy: -403.706 where: short stacking energy: -159.280 Base-Backbone interact. energy: 0.786 local terms energy: -152.314974 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -547.377126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.377126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.683858 (E_RNA) where: Base-Base interactions energy: -390.898 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.033 local terms energy: -156.752826 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -47.033 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: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -535.610695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.610695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.772238 (E_RNA) where: Base-Base interactions energy: -392.460 where: short stacking energy: -140.014 Base-Backbone interact. energy: -0.003 local terms energy: -143.309012 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -48.431 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: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -524.130723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.130723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.858921 (E_RNA) where: Base-Base interactions energy: -373.938 where: short stacking energy: -149.187 Base-Backbone interact. energy: -0.165 local terms energy: -150.756120 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: -47.875 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: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -521.011695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.011695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.515907 (E_RNA) where: Base-Base interactions energy: -385.059 where: short stacking energy: -143.347 Base-Backbone interact. energy: -0.011 local terms energy: -136.446650 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -523.253233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.253233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.447592 (E_RNA) where: Base-Base interactions energy: -381.665 where: short stacking energy: -150.784 Base-Backbone interact. energy: -0.214 local terms energy: -141.569086 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -44.538 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: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -507.527435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.527435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.680430 (E_RNA) where: Base-Base interactions energy: -368.546 where: short stacking energy: -139.743 Base-Backbone interact. energy: 2.663 local terms energy: -141.797506 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -47.328 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: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -569.212731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.212731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.855376 (E_RNA) where: Base-Base interactions energy: -406.502 where: short stacking energy: -157.716 Base-Backbone interact. energy: -0.102 local terms energy: -163.250944 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -555.862459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.862459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.109883 (E_RNA) where: Base-Base interactions energy: -390.772 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.002 local terms energy: -165.335716 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -49.338 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: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -556.862147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.862147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.060053 (E_RNA) where: Base-Base interactions energy: -407.261 where: short stacking energy: -155.574 Base-Backbone interact. energy: -0.053 local terms energy: -149.746090 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -48.543 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: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -553.486511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.486511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.709050 (E_RNA) where: Base-Base interactions energy: -397.475 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.100 local terms energy: -156.133472 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -550.859092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.859092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.164390 (E_RNA) where: Base-Base interactions energy: -399.153 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.023 local terms energy: -151.988999 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -540.008769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.008769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.393348 (E_RNA) where: Base-Base interactions energy: -389.254 where: short stacking energy: -154.005 Base-Backbone interact. energy: -0.021 local terms energy: -151.117941 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -45.712 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: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -527.777346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.777346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.266111 (E_RNA) where: Base-Base interactions energy: -379.175 where: short stacking energy: -153.789 Base-Backbone interact. energy: -0.628 local terms energy: -148.462964 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -526.178636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.178636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.536782 (E_RNA) where: Base-Base interactions energy: -378.568 where: short stacking energy: -146.428 Base-Backbone interact. energy: -0.138 local terms energy: -147.829961 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -45.494 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: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -530.951336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.951336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.238196 (E_RNA) where: Base-Base interactions energy: -370.240 where: short stacking energy: -140.027 Base-Backbone interact. energy: -0.817 local terms energy: -160.181280 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -48.516 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: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -508.971692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.971692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.822755 (E_RNA) where: Base-Base interactions energy: -374.961 where: short stacking energy: -146.108 Base-Backbone interact. energy: 1.131 local terms energy: -135.993054 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -42.217 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: 7 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -587.140987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.140987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.229054 (E_RNA) where: Base-Base interactions energy: -415.156 where: short stacking energy: -167.697 Base-Backbone interact. energy: -0.001 local terms energy: -172.072444 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -35.087 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -47.319 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: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -555.726643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.726643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.944817 (E_RNA) where: Base-Base interactions energy: -399.350 where: short stacking energy: -151.785 Base-Backbone interact. energy: -0.087 local terms energy: -156.507723 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -46.243 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: 3, replica: 6 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -555.958858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.958858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.070913 (E_RNA) where: Base-Base interactions energy: -404.508 where: short stacking energy: -153.324 Base-Backbone interact. energy: -0.198 local terms energy: -151.364835 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -546.050766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.050766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.205264 (E_RNA) where: Base-Base interactions energy: -397.885 where: short stacking energy: -155.463 Base-Backbone interact. energy: -0.042 local terms energy: -148.278007 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -47.690 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: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -548.388766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.388766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.994952 (E_RNA) where: Base-Base interactions energy: -389.127 where: short stacking energy: -152.245 Base-Backbone interact. energy: -0.096 local terms energy: -159.772198 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -539.104252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.104252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.321127 (E_RNA) where: Base-Base interactions energy: -401.134 where: short stacking energy: -157.912 Base-Backbone interact. energy: -0.011 local terms energy: -138.175903 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -44.866 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -537.675669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.675669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.946964 (E_RNA) where: Base-Base interactions energy: -385.195 where: short stacking energy: -143.121 Base-Backbone interact. energy: -0.039 local terms energy: -152.712588 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -46.855 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -527.133777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.133777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.429285 (E_RNA) where: Base-Base interactions energy: -383.173 where: short stacking energy: -145.202 Base-Backbone interact. energy: -0.029 local terms energy: -144.227002 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -516.380927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.380927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.963613 (E_RNA) where: Base-Base interactions energy: -365.771 where: short stacking energy: -144.646 Base-Backbone interact. energy: -0.276 local terms energy: -150.916853 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -44.263 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -522.479913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.479913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.751624 (E_RNA) where: Base-Base interactions energy: -385.326 where: short stacking energy: -148.943 Base-Backbone interact. energy: -0.024 local terms energy: -137.401562 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -568.605921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.605921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.700961 (E_RNA) where: Base-Base interactions energy: -410.770 where: short stacking energy: -164.145 Base-Backbone interact. energy: -0.015 local terms energy: -157.916608 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -552.457675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.457675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.538473 (E_RNA) where: Base-Base interactions energy: -405.009 where: short stacking energy: -156.055 Base-Backbone interact. energy: -0.025 local terms energy: -147.504660 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -45.950 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: 6 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -557.331678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.331678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.543348 (E_RNA) where: Base-Base interactions energy: -403.400 where: short stacking energy: -156.550 Base-Backbone interact. energy: -0.113 local terms energy: -154.029842 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -46.358 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: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -550.530653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.530653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.689384 (E_RNA) where: Base-Base interactions energy: -397.448 where: short stacking energy: -152.188 Base-Backbone interact. energy: -0.049 local terms energy: -153.193159 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -48.912 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: 99 Temperature: 1.100000 Total energy: -543.194270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.194270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.463545 (E_RNA) where: Base-Base interactions energy: -394.798 where: short stacking energy: -152.459 Base-Backbone interact. energy: -0.044 local terms energy: -148.621812 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -44.728 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: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -539.474882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.474882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.598601 (E_RNA) where: Base-Base interactions energy: -391.890 where: short stacking energy: -147.542 Base-Backbone interact. energy: -0.003 local terms energy: -147.705389 where: bonds (distance) C4'-P energy: -23.463 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -44.995 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: 99 Temperature: 1.200000 Total energy: -536.856395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.856395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.262612 (E_RNA) where: Base-Base interactions energy: -405.426 where: short stacking energy: -153.416 Base-Backbone interact. energy: 0.302 local terms energy: -132.138380 where: bonds (distance) C4'-P energy: -10.903 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -43.973 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -530.884266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.884266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.053923 (E_RNA) where: Base-Base interactions energy: -387.434 where: short stacking energy: -148.400 Base-Backbone interact. energy: -0.002 local terms energy: -143.617896 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -47.762 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: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -515.446705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.446705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.981569 (E_RNA) where: Base-Base interactions energy: -373.244 where: short stacking energy: -143.690 Base-Backbone interact. energy: 0.045 local terms energy: -142.783174 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -44.875 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -509.922530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.922530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.297185 (E_RNA) where: Base-Base interactions energy: -374.671 where: short stacking energy: -144.058 Base-Backbone interact. energy: -0.067 local terms energy: -135.558701 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -43.804 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: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -558.249087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.249087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.299654 (E_RNA) where: Base-Base interactions energy: -400.651 where: short stacking energy: -151.927 Base-Backbone interact. energy: -0.718 local terms energy: -156.930159 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -47.928 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: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -563.708781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.708781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.840712 (E_RNA) where: Base-Base interactions energy: -407.359 where: short stacking energy: -158.072 Base-Backbone interact. energy: -0.042 local terms energy: -156.439965 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -47.107 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: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -557.282026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.282026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.722057 (E_RNA) where: Base-Base interactions energy: -407.659 where: short stacking energy: -158.559 Base-Backbone interact. energy: -0.422 local terms energy: -149.640940 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -545.515304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.515304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.113130 (E_RNA) where: Base-Base interactions energy: -391.992 where: short stacking energy: -155.712 Base-Backbone interact. energy: -0.010 local terms energy: -154.110410 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -46.515 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -540.870462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.870462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.349179 (E_RNA) where: Base-Base interactions energy: -377.241 where: short stacking energy: -148.021 Base-Backbone interact. energy: -0.293 local terms energy: -163.815086 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -45.899 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: 6, replica: 10 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -532.727278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.727278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.854871 (E_RNA) where: Base-Base interactions energy: -386.212 where: short stacking energy: -145.927 Base-Backbone interact. energy: -0.400 local terms energy: -146.243161 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -44.870 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: 100 Temperature: 1.200000 Total energy: -533.465750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.465750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.856424 (E_RNA) where: Base-Base interactions energy: -386.358 where: short stacking energy: -154.744 Base-Backbone interact. energy: -0.054 local terms energy: -147.443745 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -523.155423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.155423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.549150 (E_RNA) where: Base-Base interactions energy: -385.172 where: short stacking energy: -150.061 Base-Backbone interact. energy: -0.105 local terms energy: -138.271501 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -513.359845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.359845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.566105 (E_RNA) where: Base-Base interactions energy: -380.273 where: short stacking energy: -143.680 Base-Backbone interact. energy: -0.052 local terms energy: -133.240396 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -45.204 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: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -517.703457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.703457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.283508 (E_RNA) where: Base-Base interactions energy: -361.090 where: short stacking energy: -136.694 Base-Backbone interact. energy: -0.355 local terms energy: -156.838375 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -562.152520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.152520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.644970 (E_RNA) where: Base-Base interactions energy: -398.630 where: short stacking energy: -154.916 Base-Backbone interact. energy: -0.074 local terms energy: -163.941301 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -565.625266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.625266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.695070 (E_RNA) where: Base-Base interactions energy: -410.974 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.011 local terms energy: -154.710250 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -49.693 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: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -556.852381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.852381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.123706 (E_RNA) where: Base-Base interactions energy: -395.907 where: short stacking energy: -152.048 Base-Backbone interact. energy: -0.221 local terms energy: -160.995713 where: bonds (distance) C4'-P energy: -31.466 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -549.235336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.235336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.341002 (E_RNA) where: Base-Base interactions energy: -390.959 where: short stacking energy: -154.971 Base-Backbone interact. energy: -0.007 local terms energy: -158.375513 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -45.669 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: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -541.797421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.797421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.910492 (E_RNA) where: Base-Base interactions energy: -395.310 where: short stacking energy: -153.848 Base-Backbone interact. energy: -0.002 local terms energy: -146.598247 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -46.756 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: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -544.077121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.077121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.437472 (E_RNA) where: Base-Base interactions energy: -398.531 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.170 local terms energy: -145.736485 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -44.588 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: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -524.161278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.161278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.656126 (E_RNA) where: Base-Base interactions energy: -382.216 where: short stacking energy: -151.413 Base-Backbone interact. energy: -0.017 local terms energy: -142.423250 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -45.892 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -519.534479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.534479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.737510 (E_RNA) where: Base-Base interactions energy: -376.441 where: short stacking energy: -147.039 Base-Backbone interact. energy: -0.321 local terms energy: -142.975650 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -514.115592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.115592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.675443 (E_RNA) where: Base-Base interactions energy: -363.839 where: short stacking energy: -134.663 Base-Backbone interact. energy: -0.025 local terms energy: -150.811291 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -504.684989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.684989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.894540 (E_RNA) where: Base-Base interactions energy: -376.365 where: short stacking energy: -146.671 Base-Backbone interact. energy: -0.009 local terms energy: -128.520535 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -569.730732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.730732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.003726 (E_RNA) where: Base-Base interactions energy: -409.008 where: short stacking energy: -159.887 Base-Backbone interact. energy: 1.270 local terms energy: -162.265333 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -569.093271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.093271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.163414 (E_RNA) where: Base-Base interactions energy: -406.232 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.002 local terms energy: -162.929124 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -46.934 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: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -565.065707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.065707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.468280 (E_RNA) where: Base-Base interactions energy: -400.462 where: short stacking energy: -160.648 Base-Backbone interact. energy: -1.183 local terms energy: -163.822642 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -47.916 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: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -551.643456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.643456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.164430 (E_RNA) where: Base-Base interactions energy: -391.625 where: short stacking energy: -148.643 Base-Backbone interact. energy: -0.010 local terms energy: -160.529937 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -540.602100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.602100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.887972 (E_RNA) where: Base-Base interactions energy: -391.748 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.004 local terms energy: -149.136217 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -51.030 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: 6, replica: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -528.022069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.022069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.343680 (E_RNA) where: Base-Base interactions energy: -385.242 where: short stacking energy: -147.575 Base-Backbone interact. energy: -0.275 local terms energy: -142.826315 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -44.264 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: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -528.112627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.112627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.401897 (E_RNA) where: Base-Base interactions energy: -384.959 where: short stacking energy: -151.721 Base-Backbone interact. energy: -0.027 local terms energy: -143.415627 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -46.504 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: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -520.444304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.444304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.602925 (E_RNA) where: Base-Base interactions energy: -392.180 where: short stacking energy: -150.548 Base-Backbone interact. energy: -0.491 local terms energy: -127.932424 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -517.781115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.781115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.916209 (E_RNA) where: Base-Base interactions energy: -384.363 where: short stacking energy: -138.550 Base-Backbone interact. energy: -0.033 local terms energy: -133.519781 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -44.858 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: 102 Temperature: 1.350000 Total energy: -514.027629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.027629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.259254 (E_RNA) where: Base-Base interactions energy: -374.551 where: short stacking energy: -143.615 Base-Backbone interact. energy: -0.091 local terms energy: -139.617015 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -43.660 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: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -579.663005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.663005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.834546 (E_RNA) where: Base-Base interactions energy: -412.413 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.002 local terms energy: -167.419691 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -35.885 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -47.497 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -565.193282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.193282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.433874 (E_RNA) where: Base-Base interactions energy: -406.135 where: short stacking energy: -158.056 Base-Backbone interact. energy: -0.004 local terms energy: -159.294445 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -49.033 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: 4 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -554.535355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.535355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.751342 (E_RNA) where: Base-Base interactions energy: -396.554 where: short stacking energy: -152.126 Base-Backbone interact. energy: -0.007 local terms energy: -158.190629 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -546.811076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.811076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.276893 (E_RNA) where: Base-Base interactions energy: -401.189 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.356 local terms energy: -145.732272 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -546.308498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.308498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.553082 (E_RNA) where: Base-Base interactions energy: -385.545 where: short stacking energy: -145.049 Base-Backbone interact. energy: -0.056 local terms energy: -160.952142 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -48.122 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: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -542.681336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.681336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.048039 (E_RNA) where: Base-Base interactions energy: -388.803 where: short stacking energy: -155.589 Base-Backbone interact. energy: -0.013 local terms energy: -154.231896 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -49.092 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: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -529.053571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.053571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.435191 (E_RNA) where: Base-Base interactions energy: -381.617 where: short stacking energy: -148.416 Base-Backbone interact. energy: -0.298 local terms energy: -147.519764 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -47.242 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: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -525.503599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.503599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.629601 (E_RNA) where: Base-Base interactions energy: -378.164 where: short stacking energy: -142.689 Base-Backbone interact. energy: -0.028 local terms energy: -147.437704 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -46.276 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: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -520.434079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.434079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.965236 (E_RNA) where: Base-Base interactions energy: -373.888 where: short stacking energy: -140.568 Base-Backbone interact. energy: -0.029 local terms energy: -147.048003 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -517.923675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.923675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.441986 (E_RNA) where: Base-Base interactions energy: -373.959 where: short stacking energy: -142.089 Base-Backbone interact. energy: -0.023 local terms energy: -144.460148 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -46.294 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: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -564.141380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.141380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.175484 (E_RNA) where: Base-Base interactions energy: -402.237 where: short stacking energy: -159.906 Base-Backbone interact. energy: -0.076 local terms energy: -161.862158 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -48.332 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: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -565.365778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.365778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.407745 (E_RNA) where: Base-Base interactions energy: -401.760 where: short stacking energy: -162.685 Base-Backbone interact. energy: -0.174 local terms energy: -163.473450 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -48.472 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: 4 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -562.342013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.342013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.342013 (E_RNA) where: Base-Base interactions energy: -406.574 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.009 local terms energy: -155.759798 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -551.034723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.034723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.151066 (E_RNA) where: Base-Base interactions energy: -384.671 where: short stacking energy: -150.519 Base-Backbone interact. energy: -0.091 local terms energy: -166.388579 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -556.392921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.392921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.437554 (E_RNA) where: Base-Base interactions energy: -393.581 where: short stacking energy: -155.758 Base-Backbone interact. energy: 0.409 local terms energy: -163.265760 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -47.440 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: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -532.068414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.068414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.453016 (E_RNA) where: Base-Base interactions energy: -385.881 where: short stacking energy: -148.447 Base-Backbone interact. energy: -0.285 local terms energy: -146.286604 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -44.455 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: 7, replica: 10 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -523.802917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.802917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.140743 (E_RNA) where: Base-Base interactions energy: -387.845 where: short stacking energy: -153.149 Base-Backbone interact. energy: -0.020 local terms energy: -136.275277 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -526.209685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.209685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.478959 (E_RNA) where: Base-Base interactions energy: -376.344 where: short stacking energy: -141.236 Base-Backbone interact. energy: -0.223 local terms energy: -149.912480 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -518.519454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.519454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.933267 (E_RNA) where: Base-Base interactions energy: -379.539 where: short stacking energy: -145.192 Base-Backbone interact. energy: -0.294 local terms energy: -139.100301 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -45.331 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: 10, replica: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -516.839567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.839567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.006128 (E_RNA) where: Base-Base interactions energy: -371.494 where: short stacking energy: -140.315 Base-Backbone interact. energy: -0.014 local terms energy: -145.498312 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -44.872 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -572.031665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.031665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.093584 (E_RNA) where: Base-Base interactions energy: -401.721 where: short stacking energy: -149.339 Base-Backbone interact. energy: -0.186 local terms energy: -170.186214 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -46.559 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -565.794509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.794509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.026272 (E_RNA) where: Base-Base interactions energy: -401.965 where: short stacking energy: -160.681 Base-Backbone interact. energy: -0.099 local terms energy: -163.962097 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -555.158076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.158076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.307071 (E_RNA) where: Base-Base interactions energy: -405.413 where: short stacking energy: -160.180 Base-Backbone interact. energy: -0.045 local terms energy: -149.849175 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -45.819 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: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -549.944186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.944186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.080069 (E_RNA) where: Base-Base interactions energy: -397.693 where: short stacking energy: -156.621 Base-Backbone interact. energy: 0.852 local terms energy: -153.238766 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -540.911783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.911783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.119756 (E_RNA) where: Base-Base interactions energy: -396.168 where: short stacking energy: -157.905 Base-Backbone interact. energy: -0.012 local terms energy: -144.940103 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -46.091 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -541.394678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.394678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.775232 (E_RNA) where: Base-Base interactions energy: -384.930 where: short stacking energy: -147.716 Base-Backbone interact. energy: -0.131 local terms energy: -156.714114 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -534.601663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.601663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.214336 (E_RNA) where: Base-Base interactions energy: -385.998 where: short stacking energy: -146.580 Base-Backbone interact. energy: 0.063 local terms energy: -149.279515 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -44.274 Dist. restrs. and SS energy: 0.613 (S_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: 105 Temperature: 1.250000 Total energy: -531.922079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.922079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.699309 (E_RNA) where: Base-Base interactions energy: -376.810 where: short stacking energy: -152.474 Base-Backbone interact. energy: -0.018 local terms energy: -155.870822 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -516.546019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.546019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.973403 (E_RNA) where: Base-Base interactions energy: -377.141 where: short stacking energy: -145.394 Base-Backbone interact. energy: 0.216 local terms energy: -140.049200 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -47.358 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: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -507.833242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.833242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.328258 (E_RNA) where: Base-Base interactions energy: -362.423 where: short stacking energy: -143.129 Base-Backbone interact. energy: 0.325 local terms energy: -146.230092 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -43.873 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -563.305275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.305275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.423814 (E_RNA) where: Base-Base interactions energy: -395.398 where: short stacking energy: -151.937 Base-Backbone interact. energy: -0.130 local terms energy: -167.895158 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -565.870236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.870236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.417290 (E_RNA) where: Base-Base interactions energy: -398.712 where: short stacking energy: -159.021 Base-Backbone interact. energy: -0.184 local terms energy: -167.520557 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -34.582 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -552.884188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.884188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.609994 (E_RNA) where: Base-Base interactions energy: -405.051 where: short stacking energy: -156.847 Base-Backbone interact. energy: 0.370 local terms energy: -148.928932 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.726 (S_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: 106 Temperature: 1.050000 Total energy: -548.697140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.697140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.029731 (E_RNA) where: Base-Base interactions energy: -394.844 where: short stacking energy: -156.939 Base-Backbone interact. energy: -0.001 local terms energy: -154.185433 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -44.936 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -536.206109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.206109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.443153 (E_RNA) where: Base-Base interactions energy: -389.920 where: short stacking energy: -144.850 Base-Backbone interact. energy: -0.265 local terms energy: -146.258137 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -42.510 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: 106 Temperature: 1.150000 Total energy: -536.267989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.267989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.661481 (E_RNA) where: Base-Base interactions energy: -390.696 where: short stacking energy: -152.740 Base-Backbone interact. energy: -0.148 local terms energy: -145.817654 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -47.635 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: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -536.474058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.474058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.835025 (E_RNA) where: Base-Base interactions energy: -381.776 where: short stacking energy: -147.851 Base-Backbone interact. energy: -0.090 local terms energy: -154.969575 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -45.422 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: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -524.726983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.726983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.071427 (E_RNA) where: Base-Base interactions energy: -383.059 where: short stacking energy: -148.878 Base-Backbone interact. energy: -0.054 local terms energy: -141.958874 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -45.325 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: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -532.134682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.134682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.366574 (E_RNA) where: Base-Base interactions energy: -387.181 where: short stacking energy: -144.987 Base-Backbone interact. energy: -0.071 local terms energy: -145.114974 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -47.150 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: 5 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -506.104485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.104485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.613771 (E_RNA) where: Base-Base interactions energy: -367.378 where: short stacking energy: -139.254 Base-Backbone interact. energy: -0.029 local terms energy: -139.206729 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -574.254161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.254161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.685699 (E_RNA) where: Base-Base interactions energy: -406.607 where: short stacking energy: -161.662 Base-Backbone interact. energy: -0.000 local terms energy: -168.078273 where: bonds (distance) C4'-P energy: -29.322 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -50.989 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -567.337991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.337991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.544457 (E_RNA) where: Base-Base interactions energy: -407.222 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.170 local terms energy: -160.153200 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -49.404 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: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -558.478619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.478619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.760790 (E_RNA) where: Base-Base interactions energy: -401.937 where: short stacking energy: -158.442 Base-Backbone interact. energy: -0.005 local terms energy: -156.819067 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -49.313 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: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -542.078336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.078336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.597192 (E_RNA) where: Base-Base interactions energy: -389.639 where: short stacking energy: -155.153 Base-Backbone interact. energy: 0.517 local terms energy: -153.475258 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -537.405057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.405057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.742187 (E_RNA) where: Base-Base interactions energy: -383.320 where: short stacking energy: -144.546 Base-Backbone interact. energy: -0.210 local terms energy: -154.211601 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -41.424 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: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -536.405425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.405425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.745381 (E_RNA) where: Base-Base interactions energy: -390.667 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.037 local terms energy: -146.040923 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -520.224153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.224153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.557099 (E_RNA) where: Base-Base interactions energy: -395.339 where: short stacking energy: -156.491 Base-Backbone interact. energy: -0.229 local terms energy: -124.989099 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -12.322 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -46.407 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: 107 Temperature: 1.250000 Total energy: -520.273749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.273749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.929254 (E_RNA) where: Base-Base interactions energy: -385.245 where: short stacking energy: -145.231 Base-Backbone interact. energy: -0.086 local terms energy: -135.598389 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -22.973 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -43.988 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -512.607868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.607868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.032321 (E_RNA) where: Base-Base interactions energy: -363.088 where: short stacking energy: -132.220 Base-Backbone interact. energy: -0.702 local terms energy: -149.242079 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -511.675813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.675813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.848795 (E_RNA) where: Base-Base interactions energy: -382.162 where: short stacking energy: -147.062 Base-Backbone interact. energy: 0.273 local terms energy: -129.959824 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -11.980 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -43.067 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: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -568.644964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.644964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.781781 (E_RNA) where: Base-Base interactions energy: -405.050 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.124 local terms energy: -163.608248 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -27.074 tors. eta vs tors. theta energy: -47.126 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: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -572.279569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.279569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.407596 (E_RNA) where: Base-Base interactions energy: -407.665 where: short stacking energy: -156.775 Base-Backbone interact. energy: -0.001 local terms energy: -164.741783 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -26.466 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -564.092030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.092030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.270108 (E_RNA) where: Base-Base interactions energy: -405.439 where: short stacking energy: -162.492 Base-Backbone interact. energy: -0.044 local terms energy: -158.787458 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -50.469 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -554.714165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.714165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.016775 (E_RNA) where: Base-Base interactions energy: -399.353 where: short stacking energy: -154.645 Base-Backbone interact. energy: -0.121 local terms energy: -155.542437 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -545.232030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.232030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.788948 (E_RNA) where: Base-Base interactions energy: -397.778 where: short stacking energy: -159.903 Base-Backbone interact. energy: -0.093 local terms energy: -147.917659 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -538.073737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.073737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.235955 (E_RNA) where: Base-Base interactions energy: -384.103 where: short stacking energy: -155.954 Base-Backbone interact. energy: -0.001 local terms energy: -154.131109 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -48.844 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: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -530.137523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.137523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.247496 (E_RNA) where: Base-Base interactions energy: -392.268 where: short stacking energy: -154.637 Base-Backbone interact. energy: -1.116 local terms energy: -136.863101 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -45.334 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: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -527.771607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.771607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.079319 (E_RNA) where: Base-Base interactions energy: -379.230 where: short stacking energy: -147.304 Base-Backbone interact. energy: -0.003 local terms energy: -148.846839 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -43.021 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: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -531.131508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.131508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.566160 (E_RNA) where: Base-Base interactions energy: -392.421 where: short stacking energy: -153.195 Base-Backbone interact. energy: -0.270 local terms energy: -138.875242 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -504.183467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.183467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.499878 (E_RNA) where: Base-Base interactions energy: -373.277 where: short stacking energy: -144.553 Base-Backbone interact. energy: 0.236 local terms energy: -131.459455 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -571.726324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.726324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.012882 (E_RNA) where: Base-Base interactions energy: -409.974 where: short stacking energy: -161.187 Base-Backbone interact. energy: -0.788 local terms energy: -161.251017 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -47.569 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: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -572.645427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.645427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.900709 (E_RNA) where: Base-Base interactions energy: -411.857 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.006 local terms energy: -161.037029 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -566.406006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.406006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.574428 (E_RNA) where: Base-Base interactions energy: -414.220 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.277 local terms energy: -152.077256 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -49.799 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: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -552.374890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.374890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.466930 (E_RNA) where: Base-Base interactions energy: -404.903 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.372 local terms energy: -147.192103 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -45.997 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: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -545.914018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.914018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.566125 (E_RNA) where: Base-Base interactions energy: -385.570 where: short stacking energy: -145.978 Base-Backbone interact. energy: -0.011 local terms energy: -160.984744 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 0.652 (S_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: 109 Temperature: 1.150000 Total energy: -535.937382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.937382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.557206 (E_RNA) where: Base-Base interactions energy: -382.796 where: short stacking energy: -150.348 Base-Backbone interact. energy: -0.067 local terms energy: -153.693879 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -48.927 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -542.703535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.703535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.167423 (E_RNA) where: Base-Base interactions energy: -393.723 where: short stacking energy: -156.672 Base-Backbone interact. energy: -0.092 local terms energy: -149.353270 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -34.443 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -46.397 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: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -520.682799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.682799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.341349 (E_RNA) where: Base-Base interactions energy: -370.642 where: short stacking energy: -146.080 Base-Backbone interact. energy: 0.449 local terms energy: -151.147720 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -522.775294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.775294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.152168 (E_RNA) where: Base-Base interactions energy: -371.488 where: short stacking energy: -136.568 Base-Backbone interact. energy: -0.274 local terms energy: -151.389856 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -514.258940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.258940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.611378 (E_RNA) where: Base-Base interactions energy: -376.271 where: short stacking energy: -147.947 Base-Backbone interact. energy: -1.184 local terms energy: -137.155706 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -44.179 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -567.687906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.687906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.860519 (E_RNA) where: Base-Base interactions energy: -403.438 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.070 local terms energy: -164.352974 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -48.287 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: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -561.694902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.694902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.746411 (E_RNA) where: Base-Base interactions energy: -405.572 where: short stacking energy: -160.635 Base-Backbone interact. energy: -0.175 local terms energy: -155.999951 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -554.254338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.254338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.334175 (E_RNA) where: Base-Base interactions energy: -401.624 where: short stacking energy: -156.246 Base-Backbone interact. energy: -0.008 local terms energy: -152.703060 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -555.292144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.292144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.725850 (E_RNA) where: Base-Base interactions energy: -388.532 where: short stacking energy: -149.604 Base-Backbone interact. energy: -0.015 local terms energy: -167.178785 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -35.637 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -44.629 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: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -534.424315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.424315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.833127 (E_RNA) where: Base-Base interactions energy: -386.908 where: short stacking energy: -152.426 Base-Backbone interact. energy: -0.377 local terms energy: -147.548071 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -45.302 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: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -537.957579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.957579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.146607 (E_RNA) where: Base-Base interactions energy: -384.206 where: short stacking energy: -143.386 Base-Backbone interact. energy: -0.118 local terms energy: -153.822283 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -45.629 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: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -528.961082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.961082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.289795 (E_RNA) where: Base-Base interactions energy: -382.265 where: short stacking energy: -147.554 Base-Backbone interact. energy: -0.101 local terms energy: -146.923767 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -519.040036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.040036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.872025 (E_RNA) where: Base-Base interactions energy: -367.496 where: short stacking energy: -145.366 Base-Backbone interact. energy: -0.058 local terms energy: -152.317606 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -519.778523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.778523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.308641 (E_RNA) where: Base-Base interactions energy: -382.322 where: short stacking energy: -152.433 Base-Backbone interact. energy: -0.355 local terms energy: -137.630942 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -46.006 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: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -506.424171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.424171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.838877 (E_RNA) where: Base-Base interactions energy: -364.450 where: short stacking energy: -147.333 Base-Backbone interact. energy: -0.208 local terms energy: -142.180551 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -570.866314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.866314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.991017 (E_RNA) where: Base-Base interactions energy: -408.252 where: short stacking energy: -163.416 Base-Backbone interact. energy: -0.103 local terms energy: -162.636018 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -568.401561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.401561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.506230 (E_RNA) where: Base-Base interactions energy: -408.169 where: short stacking energy: -160.747 Base-Backbone interact. energy: -0.295 local terms energy: -160.041822 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -47.401 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: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -549.699202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.699202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.986166 (E_RNA) where: Base-Base interactions energy: -395.886 where: short stacking energy: -154.331 Base-Backbone interact. energy: 2.511 local terms energy: -156.611432 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -46.002 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: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -552.056980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.056980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.390507 (E_RNA) where: Base-Base interactions energy: -395.206 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.052 local terms energy: -157.132470 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -47.733 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: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -544.085192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.085192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.167404 (E_RNA) where: Base-Base interactions energy: -398.098 where: short stacking energy: -156.106 Base-Backbone interact. energy: -0.137 local terms energy: -145.932386 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -45.398 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: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -536.970966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.970966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.276594 (E_RNA) where: Base-Base interactions energy: -386.138 where: short stacking energy: -148.708 Base-Backbone interact. energy: -0.003 local terms energy: -151.135063 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -45.269 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: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -519.168371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.168371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.677623 (E_RNA) where: Base-Base interactions energy: -384.046 where: short stacking energy: -140.907 Base-Backbone interact. energy: -0.091 local terms energy: -135.540377 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -526.499191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.499191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.740570 (E_RNA) where: Base-Base interactions energy: -386.203 where: short stacking energy: -149.657 Base-Backbone interact. energy: -0.170 local terms energy: -140.367553 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -27.833 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -44.193 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: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -513.173289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.173289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.485101 (E_RNA) where: Base-Base interactions energy: -370.831 where: short stacking energy: -132.133 Base-Backbone interact. energy: -0.030 local terms energy: -142.624307 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -46.767 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: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -503.650238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.650238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.244166 (E_RNA) where: Base-Base interactions energy: -369.641 where: short stacking energy: -140.498 Base-Backbone interact. energy: -0.057 local terms energy: -135.545542 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -44.580 Dist. restrs. and SS energy: 1.594 (S_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: 112 Temperature: 0.900000 Total energy: -571.100449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.100449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.546024 (E_RNA) where: Base-Base interactions energy: -413.030 where: short stacking energy: -161.377 Base-Backbone interact. energy: -0.002 local terms energy: -158.513285 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -563.204533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.204533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.296314 (E_RNA) where: Base-Base interactions energy: -407.978 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.158 local terms energy: -155.159921 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -46.570 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: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -548.052416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.052416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.169475 (E_RNA) where: Base-Base interactions energy: -396.082 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.010 local terms energy: -152.077523 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -44.053 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: 112 Temperature: 1.050000 Total energy: -550.983367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.983367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.601429 (E_RNA) where: Base-Base interactions energy: -389.970 where: short stacking energy: -152.908 Base-Backbone interact. energy: -0.001 local terms energy: -161.630666 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -545.908426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.908426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.172086 (E_RNA) where: Base-Base interactions energy: -392.888 where: short stacking energy: -151.544 Base-Backbone interact. energy: -1.925 local terms energy: -151.359633 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -541.191463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.191463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.385620 (E_RNA) where: Base-Base interactions energy: -381.817 where: short stacking energy: -154.578 Base-Backbone interact. energy: -0.610 local terms energy: -158.958150 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -47.252 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: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -525.772829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.772829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.881947 (E_RNA) where: Base-Base interactions energy: -378.140 where: short stacking energy: -142.688 Base-Backbone interact. energy: -0.110 local terms energy: -147.631908 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -29.985 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -519.405466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.405466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.144578 (E_RNA) where: Base-Base interactions energy: -378.722 where: short stacking energy: -145.768 Base-Backbone interact. energy: -0.284 local terms energy: -141.138776 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -43.794 Dist. restrs. and SS energy: 0.739 (S_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: 112 Temperature: 1.300000 Total energy: -522.931600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.931600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.262851 (E_RNA) where: Base-Base interactions energy: -379.081 where: short stacking energy: -148.379 Base-Backbone interact. energy: -0.009 local terms energy: -144.172945 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -44.925 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -511.970984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.970984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.121411 (E_RNA) where: Base-Base interactions energy: -369.542 where: short stacking energy: -140.099 Base-Backbone interact. energy: -0.007 local terms energy: -142.572596 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -49.452 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: 113 Temperature: 0.900000 Total energy: -582.499954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.499954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.788458 (E_RNA) where: Base-Base interactions energy: -420.443 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.107 local terms energy: -162.238550 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -35.324 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -561.644211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.644211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.742075 (E_RNA) where: Base-Base interactions energy: -405.311 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.035 local terms energy: -156.395994 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -50.220 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: 3 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -553.099563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.099563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.308348 (E_RNA) where: Base-Base interactions energy: -394.824 where: short stacking energy: -154.153 Base-Backbone interact. energy: -0.111 local terms energy: -158.373781 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -557.261033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.261033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.114816 (E_RNA) where: Base-Base interactions energy: -392.878 where: short stacking energy: -154.178 Base-Backbone interact. energy: -0.044 local terms energy: -165.193421 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -542.622874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.622874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.071843 (E_RNA) where: Base-Base interactions energy: -389.780 where: short stacking energy: -152.233 Base-Backbone interact. energy: -0.150 local terms energy: -153.141947 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -539.475417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.475417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.652314 (E_RNA) where: Base-Base interactions energy: -397.616 where: short stacking energy: -158.545 Base-Backbone interact. energy: -0.127 local terms energy: -141.909384 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -531.519222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.519222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.226075 (E_RNA) where: Base-Base interactions energy: -383.759 where: short stacking energy: -146.338 Base-Backbone interact. energy: -0.445 local terms energy: -148.022203 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -43.026 Dist. restrs. and SS energy: 0.707 (S_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: 113 Temperature: 1.250000 Total energy: -532.758737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.758737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.294427 (E_RNA) where: Base-Base interactions energy: -384.166 where: short stacking energy: -150.126 Base-Backbone interact. energy: -0.113 local terms energy: -149.015688 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -44.819 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -513.030619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.030619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.056547 (E_RNA) where: Base-Base interactions energy: -383.950 where: short stacking energy: -146.125 Base-Backbone interact. energy: -0.018 local terms energy: -129.089192 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -43.523 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: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -519.148819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.148819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.555156 (E_RNA) where: Base-Base interactions energy: -383.025 where: short stacking energy: -148.657 Base-Backbone interact. energy: -0.127 local terms energy: -136.402916 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -47.901 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: 6 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -575.257047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.257047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.619334 (E_RNA) where: Base-Base interactions energy: -410.198 where: short stacking energy: -165.291 Base-Backbone interact. energy: -0.047 local terms energy: -165.375019 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -49.356 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: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -569.067935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.067935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.411861 (E_RNA) where: Base-Base interactions energy: -403.509 where: short stacking energy: -157.303 Base-Backbone interact. energy: -0.277 local terms energy: -165.626462 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -49.036 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: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -555.083908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.083908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.383727 (E_RNA) where: Base-Base interactions energy: -404.198 where: short stacking energy: -154.563 Base-Backbone interact. energy: -0.112 local terms energy: -151.074111 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -48.287 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: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -552.792727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.792727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.186803 (E_RNA) where: Base-Base interactions energy: -396.325 where: short stacking energy: -153.675 Base-Backbone interact. energy: 0.513 local terms energy: -157.374662 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -537.428875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.428875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.771106 (E_RNA) where: Base-Base interactions energy: -395.155 where: short stacking energy: -152.167 Base-Backbone interact. energy: -0.066 local terms energy: -142.550197 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -44.183 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: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -534.428093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.428093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.579382 (E_RNA) where: Base-Base interactions energy: -388.108 where: short stacking energy: -144.552 Base-Backbone interact. energy: -0.189 local terms energy: -146.282113 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -47.713 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: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -532.045840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.045840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.530950 (E_RNA) where: Base-Base interactions energy: -381.299 where: short stacking energy: -149.306 Base-Backbone interact. energy: -0.012 local terms energy: -151.220305 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -45.824 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: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -521.630156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.630156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.075845 (E_RNA) where: Base-Base interactions energy: -382.025 where: short stacking energy: -146.299 Base-Backbone interact. energy: 0.492 local terms energy: -140.543520 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -513.658861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.658861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.220452 (E_RNA) where: Base-Base interactions energy: -365.649 where: short stacking energy: -151.189 Base-Backbone interact. energy: -0.042 local terms energy: -148.529213 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -510.049958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.049958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.385302 (E_RNA) where: Base-Base interactions energy: -371.683 where: short stacking energy: -142.865 Base-Backbone interact. energy: -0.131 local terms energy: -138.571045 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -40.924 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: 115 Temperature: 0.900000 Total energy: -575.537024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.537024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.737525 (E_RNA) where: Base-Base interactions energy: -410.683 where: short stacking energy: -160.490 Base-Backbone interact. energy: -0.102 local terms energy: -164.952463 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -50.884 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: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -571.865449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.865449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.157153 (E_RNA) where: Base-Base interactions energy: -407.299 where: short stacking energy: -158.182 Base-Backbone interact. energy: -0.060 local terms energy: -164.797768 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -49.655 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: 3, replica: 2 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -557.560151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.560151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.625613 (E_RNA) where: Base-Base interactions energy: -395.014 where: short stacking energy: -159.274 Base-Backbone interact. energy: -0.414 local terms energy: -162.198202 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -47.448 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: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -553.123285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.123285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.792148 (E_RNA) where: Base-Base interactions energy: -394.094 where: short stacking energy: -147.552 Base-Backbone interact. energy: -0.040 local terms energy: -159.658243 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -540.120436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.120436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.232673 (E_RNA) where: Base-Base interactions energy: -385.463 where: short stacking energy: -153.496 Base-Backbone interact. energy: -0.091 local terms energy: -154.678482 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -534.758368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.758368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.988963 (E_RNA) where: Base-Base interactions energy: -384.000 where: short stacking energy: -141.590 Base-Backbone interact. energy: -0.005 local terms energy: -150.983419 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -45.927 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: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -540.303732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.303732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.585088 (E_RNA) where: Base-Base interactions energy: -399.058 where: short stacking energy: -158.312 Base-Backbone interact. energy: -0.003 local terms energy: -141.524568 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -45.998 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: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -519.627382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.627382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.772203 (E_RNA) where: Base-Base interactions energy: -388.969 where: short stacking energy: -154.611 Base-Backbone interact. energy: -0.072 local terms energy: -130.731129 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -46.124 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: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -510.093994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.093994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.629899 (E_RNA) where: Base-Base interactions energy: -367.133 where: short stacking energy: -137.754 Base-Backbone interact. energy: -0.215 local terms energy: -143.282544 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -44.166 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: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -515.485295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.485295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.019771 (E_RNA) where: Base-Base interactions energy: -375.001 where: short stacking energy: -146.185 Base-Backbone interact. energy: -0.164 local terms energy: -140.855138 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -568.937711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.937711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.109895 (E_RNA) where: Base-Base interactions energy: -410.055 where: short stacking energy: -163.636 Base-Backbone interact. energy: 0.083 local terms energy: -159.138280 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -565.264815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.264815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.411669 (E_RNA) where: Base-Base interactions energy: -403.352 where: short stacking energy: -161.962 Base-Backbone interact. energy: -0.055 local terms energy: -162.004075 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -558.355176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.355176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.448780 (E_RNA) where: Base-Base interactions energy: -405.093 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.018 local terms energy: -153.338412 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -46.717 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: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -546.738757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.738757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.270633 (E_RNA) where: Base-Base interactions energy: -390.951 where: short stacking energy: -155.105 Base-Backbone interact. energy: -0.663 local terms energy: -155.655818 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -47.409 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: 5, replica: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -542.211411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.211411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.619078 (E_RNA) where: Base-Base interactions energy: -384.398 where: short stacking energy: -154.925 Base-Backbone interact. energy: -0.241 local terms energy: -157.980769 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -49.758 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: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -541.925105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.925105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.333657 (E_RNA) where: Base-Base interactions energy: -393.042 where: short stacking energy: -157.487 Base-Backbone interact. energy: -0.018 local terms energy: -149.274162 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -47.387 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: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -534.478931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.478931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.256194 (E_RNA) where: Base-Base interactions energy: -381.054 where: short stacking energy: -153.703 Base-Backbone interact. energy: -0.270 local terms energy: -153.931529 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -48.107 Dist. restrs. and SS energy: 0.777 (S_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: -522.620547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.620547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.944174 (E_RNA) where: Base-Base interactions energy: -379.060 where: short stacking energy: -149.382 Base-Backbone interact. energy: -0.008 local terms energy: -143.875608 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -45.693 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: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -519.573824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.573824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.762238 (E_RNA) where: Base-Base interactions energy: -382.765 where: short stacking energy: -145.433 Base-Backbone interact. energy: 1.830 local terms energy: -138.827018 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -42.956 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: 10, replica: 7 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -512.598279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.598279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.040880 (E_RNA) where: Base-Base interactions energy: -374.942 where: short stacking energy: -144.244 Base-Backbone interact. energy: -0.061 local terms energy: -138.037674 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -43.729 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: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -572.710099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.710099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.102057 (E_RNA) where: Base-Base interactions energy: -409.248 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.089 local terms energy: -163.765258 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -26.126 tors. eta vs tors. theta energy: -49.933 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: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -565.140449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.140449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.320259 (E_RNA) where: Base-Base interactions energy: -398.122 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.056 local terms energy: -167.142031 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -50.307 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: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -557.315682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.315682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.667720 (E_RNA) where: Base-Base interactions energy: -389.883 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.624 local terms energy: -167.160951 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -30.312 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -545.227729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.227729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.578297 (E_RNA) where: Base-Base interactions energy: -394.301 where: short stacking energy: -151.553 Base-Backbone interact. energy: -0.152 local terms energy: -151.124945 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -44.414 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: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -546.102146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.102146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.434702 (E_RNA) where: Base-Base interactions energy: -382.969 where: short stacking energy: -148.037 Base-Backbone interact. energy: -0.027 local terms energy: -163.438815 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -47.508 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: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -533.925554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.925554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.177833 (E_RNA) where: Base-Base interactions energy: -387.166 where: short stacking energy: -146.520 Base-Backbone interact. energy: -0.007 local terms energy: -147.004169 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -45.572 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: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -531.790971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.790971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.063880 (E_RNA) where: Base-Base interactions energy: -382.290 where: short stacking energy: -149.615 Base-Backbone interact. energy: -0.004 local terms energy: -149.770242 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -510.715051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.715051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.899726 (E_RNA) where: Base-Base interactions energy: -373.923 where: short stacking energy: -136.025 Base-Backbone interact. energy: -1.112 local terms energy: -135.865596 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -517.350889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.350889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.994323 (E_RNA) where: Base-Base interactions energy: -384.213 where: short stacking energy: -147.029 Base-Backbone interact. energy: -0.085 local terms energy: -133.695977 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -506.482403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.482403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.925351 (E_RNA) where: Base-Base interactions energy: -362.155 where: short stacking energy: -141.501 Base-Backbone interact. energy: -0.010 local terms energy: -144.760635 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -43.156 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: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -572.135996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.135996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.440762 (E_RNA) where: Base-Base interactions energy: -417.916 where: short stacking energy: -163.776 Base-Backbone interact. energy: -0.009 local terms energy: -154.515549 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -44.279 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: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -561.390185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.390185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.570784 (E_RNA) where: Base-Base interactions energy: -405.690 where: short stacking energy: -161.001 Base-Backbone interact. energy: 0.795 local terms energy: -156.675584 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -49.327 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: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -556.611595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.611595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.067812 (E_RNA) where: Base-Base interactions energy: -395.064 where: short stacking energy: -148.237 Base-Backbone interact. energy: -0.297 local terms energy: -161.706536 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -48.361 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -545.472320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.472320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.064427 (E_RNA) where: Base-Base interactions energy: -392.955 where: short stacking energy: -154.258 Base-Backbone interact. energy: -0.020 local terms energy: -153.089828 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -43.689 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: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -546.644132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.644132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.214775 (E_RNA) where: Base-Base interactions energy: -389.001 where: short stacking energy: -153.442 Base-Backbone interact. energy: -0.242 local terms energy: -157.971686 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. 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: -536.462874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.462874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.706346 (E_RNA) where: Base-Base interactions energy: -400.591 where: short stacking energy: -154.717 Base-Backbone interact. energy: -0.001 local terms energy: -136.114485 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -546.177695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.177695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.507628 (E_RNA) where: Base-Base interactions energy: -396.844 where: short stacking energy: -150.256 Base-Backbone interact. energy: -0.122 local terms energy: -149.541612 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -44.024 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: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -528.239571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.239571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.568868 (E_RNA) where: Base-Base interactions energy: -383.867 where: short stacking energy: -146.331 Base-Backbone interact. energy: -0.302 local terms energy: -144.399901 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -524.982716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.982716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.252535 (E_RNA) where: Base-Base interactions energy: -385.105 where: short stacking energy: -146.564 Base-Backbone interact. energy: -0.101 local terms energy: -140.047351 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -45.230 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: 8 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -510.336255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.336255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.540987 (E_RNA) where: Base-Base interactions energy: -387.855 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.003 local terms energy: -122.683077 where: bonds (distance) C4'-P energy: -10.951 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -47.688 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: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -570.876302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.876302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.178522 (E_RNA) where: Base-Base interactions energy: -410.560 where: short stacking energy: -166.003 Base-Backbone interact. energy: -0.080 local terms energy: -160.537936 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -48.066 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: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -562.542521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.542521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.840461 (E_RNA) where: Base-Base interactions energy: -402.232 where: short stacking energy: -157.319 Base-Backbone interact. energy: -0.429 local terms energy: -160.178921 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -48.941 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: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -555.975478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.975478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.085774 (E_RNA) where: Base-Base interactions energy: -383.296 where: short stacking energy: -148.623 Base-Backbone interact. energy: -0.004 local terms energy: -172.785192 where: bonds (distance) C4'-P energy: -34.359 bonds (distance) P-C4' energy: -31.813 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -551.090049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.090049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.255861 (E_RNA) where: Base-Base interactions energy: -388.614 where: short stacking energy: -154.076 Base-Backbone interact. energy: -0.663 local terms energy: -161.978771 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -48.485 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: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -544.390759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.390759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.465122 (E_RNA) where: Base-Base interactions energy: -394.763 where: short stacking energy: -151.641 Base-Backbone interact. energy: -0.292 local terms energy: -149.409743 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -42.717 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: 119 Temperature: 1.150000 Total energy: -553.614858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.614858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.695941 (E_RNA) where: Base-Base interactions energy: -395.248 where: short stacking energy: -152.169 Base-Backbone interact. energy: -0.069 local terms energy: -158.378769 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -531.840450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.840450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.060157 (E_RNA) where: Base-Base interactions energy: -387.288 where: short stacking energy: -154.804 Base-Backbone interact. energy: 1.940 local terms energy: -146.712164 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -20.790 tors. eta vs tors. theta energy: -43.045 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: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -529.209815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.209815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.652309 (E_RNA) where: Base-Base interactions energy: -386.147 where: short stacking energy: -154.260 Base-Backbone interact. energy: -0.335 local terms energy: -143.169922 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -46.629 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: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -514.262843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.262843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.431188 (E_RNA) where: Base-Base interactions energy: -372.218 where: short stacking energy: -151.115 Base-Backbone interact. energy: -0.038 local terms energy: -142.175016 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -509.900699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.900699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.215384 (E_RNA) where: Base-Base interactions energy: -363.086 where: short stacking energy: -143.662 Base-Backbone interact. energy: -0.074 local terms energy: -147.055744 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -47.090 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: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -572.776795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.776795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.057034 (E_RNA) where: Base-Base interactions energy: -411.099 where: short stacking energy: -165.756 Base-Backbone interact. energy: -0.059 local terms energy: -161.898701 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -36.758 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -49.993 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: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -562.426974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.426974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.532698 (E_RNA) where: Base-Base interactions energy: -405.988 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.500 local terms energy: -156.045383 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -557.066656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.066656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.141883 (E_RNA) where: Base-Base interactions energy: -406.748 where: short stacking energy: -158.942 Base-Backbone interact. energy: 0.687 local terms energy: -151.080663 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -34.275 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -553.944454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.944454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.404623 (E_RNA) where: Base-Base interactions energy: -401.061 where: short stacking energy: -158.606 Base-Backbone interact. energy: -0.002 local terms energy: -153.341433 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -48.870 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -539.623912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.623912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.895636 (E_RNA) where: Base-Base interactions energy: -388.653 where: short stacking energy: -148.326 Base-Backbone interact. energy: -0.047 local terms energy: -151.195255 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -49.655 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: 6, replica: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -536.675760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.675760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.195059 (E_RNA) where: Base-Base interactions energy: -386.280 where: short stacking energy: -150.007 Base-Backbone interact. energy: -0.102 local terms energy: -150.813295 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -521.296920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.296920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.496075 (E_RNA) where: Base-Base interactions energy: -378.531 where: short stacking energy: -150.263 Base-Backbone interact. energy: -0.041 local terms energy: -142.923766 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -516.273110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.273110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.691948 (E_RNA) where: Base-Base interactions energy: -371.867 where: short stacking energy: -144.214 Base-Backbone interact. energy: -0.360 local terms energy: -144.464718 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -518.128475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.128475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.312459 (E_RNA) where: Base-Base interactions energy: -369.128 where: short stacking energy: -141.539 Base-Backbone interact. energy: -0.138 local terms energy: -149.046401 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -44.144 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -508.411020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.411020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.368516 (E_RNA) where: Base-Base interactions energy: -378.402 where: short stacking energy: -153.373 Base-Backbone interact. energy: -0.109 local terms energy: -130.857321 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -8.293 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -45.090 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -575.768006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.768006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.852929 (E_RNA) where: Base-Base interactions energy: -413.822 where: short stacking energy: -160.794 Base-Backbone interact. energy: 1.835 local terms energy: -163.865768 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -47.402 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: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -563.956723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.956723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.216985 (E_RNA) where: Base-Base interactions energy: -406.863 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.091 local terms energy: -157.263110 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -553.606604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.606604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.773497 (E_RNA) where: Base-Base interactions energy: -402.710 where: short stacking energy: -158.223 Base-Backbone interact. energy: -0.098 local terms energy: -150.965245 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -48.566 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: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -546.697270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.697270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.890493 (E_RNA) where: Base-Base interactions energy: -392.146 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.246 local terms energy: -154.498468 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -35.162 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -555.071879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.071879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.349066 (E_RNA) where: Base-Base interactions energy: -403.951 where: short stacking energy: -160.213 Base-Backbone interact. energy: -0.018 local terms energy: -151.380628 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -546.317662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.317662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.466430 (E_RNA) where: Base-Base interactions energy: -391.231 where: short stacking energy: -156.571 Base-Backbone interact. energy: -0.012 local terms energy: -155.222970 where: bonds (distance) C4'-P energy: -26.828 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -46.415 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: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -543.244331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.244331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.465119 (E_RNA) where: Base-Base interactions energy: -400.484 where: short stacking energy: -156.240 Base-Backbone interact. energy: -0.019 local terms energy: -142.961656 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -529.939105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.939105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.282232 (E_RNA) where: Base-Base interactions energy: -382.019 where: short stacking energy: -143.086 Base-Backbone interact. energy: -0.001 local terms energy: -148.262326 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -45.541 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: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -510.365241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.365241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.842864 (E_RNA) where: Base-Base interactions energy: -380.577 where: short stacking energy: -147.607 Base-Backbone interact. energy: -0.220 local terms energy: -130.045884 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -45.262 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: 3 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -513.453610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.453610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.748556 (E_RNA) where: Base-Base interactions energy: -376.138 where: short stacking energy: -148.658 Base-Backbone interact. energy: -0.042 local terms energy: -137.568429 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -49.668 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: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -573.155519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.155519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.321383 (E_RNA) where: Base-Base interactions energy: -405.165 where: short stacking energy: -161.728 Base-Backbone interact. energy: -0.128 local terms energy: -168.028264 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -31.881 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -51.367 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: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -564.892683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.892683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.992661 (E_RNA) where: Base-Base interactions energy: -404.804 where: short stacking energy: -156.122 Base-Backbone interact. energy: -0.057 local terms energy: -160.131626 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -49.249 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: 122 Temperature: 1.000000 Total energy: -557.629223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.629223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.723074 (E_RNA) where: Base-Base interactions energy: -399.526 where: short stacking energy: -155.676 Base-Backbone interact. energy: -0.064 local terms energy: -158.133242 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -45.528 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: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -554.801261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.801261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.878430 (E_RNA) where: Base-Base interactions energy: -398.780 where: short stacking energy: -156.613 Base-Backbone interact. energy: -0.021 local terms energy: -156.077952 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -48.248 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: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -552.449514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.449514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.680001 (E_RNA) where: Base-Base interactions energy: -398.919 where: short stacking energy: -158.718 Base-Backbone interact. energy: -0.200 local terms energy: -153.560985 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -48.299 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: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -529.691673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.691673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.138334 (E_RNA) where: Base-Base interactions energy: -378.889 where: short stacking energy: -147.053 Base-Backbone interact. energy: -0.003 local terms energy: -151.246288 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -535.459263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.459263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.582879 (E_RNA) where: Base-Base interactions energy: -385.228 where: short stacking energy: -151.261 Base-Backbone interact. energy: -0.005 local terms energy: -150.349949 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -49.212 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: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -518.317100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.317100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.568352 (E_RNA) where: Base-Base interactions energy: -389.541 where: short stacking energy: -145.920 Base-Backbone interact. energy: -0.199 local terms energy: -128.827853 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -12.830 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -42.303 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: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -509.791427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.791427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.272206 (E_RNA) where: Base-Base interactions energy: -368.066 where: short stacking energy: -146.373 Base-Backbone interact. energy: -0.272 local terms energy: -141.933587 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -46.035 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: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -504.680361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.680361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.888605 (E_RNA) where: Base-Base interactions energy: -379.927 where: short stacking energy: -147.186 Base-Backbone interact. energy: -0.005 local terms energy: -124.956709 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -567.784803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.784803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.086948 (E_RNA) where: Base-Base interactions energy: -411.411 where: short stacking energy: -159.713 Base-Backbone interact. energy: -0.020 local terms energy: -156.656578 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -47.952 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: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -561.996187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.996187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.322065 (E_RNA) where: Base-Base interactions energy: -397.701 where: short stacking energy: -153.458 Base-Backbone interact. energy: -0.113 local terms energy: -164.508220 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -47.359 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: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -555.539270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.539270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.021714 (E_RNA) where: Base-Base interactions energy: -394.291 where: short stacking energy: -152.245 Base-Backbone interact. energy: -0.015 local terms energy: -161.715994 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -542.245345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.245345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.211086 (E_RNA) where: Base-Base interactions energy: -396.280 where: short stacking energy: -152.035 Base-Backbone interact. energy: -0.013 local terms energy: -146.917785 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -43.665 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -548.503199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.503199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.625384 (E_RNA) where: Base-Base interactions energy: -399.362 where: short stacking energy: -156.239 Base-Backbone interact. energy: -0.030 local terms energy: -149.233881 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -47.598 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: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -535.631702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.631702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.925339 (E_RNA) where: Base-Base interactions energy: -381.783 where: short stacking energy: -143.815 Base-Backbone interact. energy: -0.108 local terms energy: -154.034287 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -45.849 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: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -532.998891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.998891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.405571 (E_RNA) where: Base-Base interactions energy: -374.526 where: short stacking energy: -143.272 Base-Backbone interact. energy: -0.272 local terms energy: -158.607109 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -519.763217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.763217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.979677 (E_RNA) where: Base-Base interactions energy: -379.755 where: short stacking energy: -146.491 Base-Backbone interact. energy: 2.092 local terms energy: -142.316706 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -43.965 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -512.957866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.957866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.471275 (E_RNA) where: Base-Base interactions energy: -381.944 where: short stacking energy: -150.761 Base-Backbone interact. energy: -0.003 local terms energy: -131.524967 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -12.147 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 0.513 (S_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: 123 Temperature: 1.350000 Total energy: -519.200335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.200335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.561517 (E_RNA) where: Base-Base interactions energy: -385.594 where: short stacking energy: -149.383 Base-Backbone interact. energy: -0.257 local terms energy: -133.709916 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -570.427300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.427300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.892024 (E_RNA) where: Base-Base interactions energy: -411.893 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.236 local terms energy: -158.763428 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -50.968 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: 2, replica: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -560.357345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.357345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.556280 (E_RNA) where: Base-Base interactions energy: -398.531 where: short stacking energy: -157.003 Base-Backbone interact. energy: -2.381 local terms energy: -159.643939 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -48.161 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: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -554.056326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.056326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.267099 (E_RNA) where: Base-Base interactions energy: -400.163 where: short stacking energy: -149.463 Base-Backbone interact. energy: -0.284 local terms energy: -153.820094 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -552.118638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.118638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.525531 (E_RNA) where: Base-Base interactions energy: -400.007 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.059 local terms energy: -152.458807 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -543.196880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.196880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.652487 (E_RNA) where: Base-Base interactions energy: -388.182 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.549 local terms energy: -154.921650 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -529.449491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.449491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.796256 (E_RNA) where: Base-Base interactions energy: -383.349 where: short stacking energy: -156.384 Base-Backbone interact. energy: -0.007 local terms energy: -146.440181 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -47.729 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: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -533.740100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.740100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.291824 (E_RNA) where: Base-Base interactions energy: -388.066 where: short stacking energy: -154.823 Base-Backbone interact. energy: -0.007 local terms energy: -146.218816 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.552 (S_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: 124 Temperature: 1.250000 Total energy: -516.969432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.969432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.572088 (E_RNA) where: Base-Base interactions energy: -376.713 where: short stacking energy: -142.045 Base-Backbone interact. energy: -0.057 local terms energy: -140.802459 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: 0.603 (S_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: 124 Temperature: 1.300000 Total energy: -509.994403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.994403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.919099 (E_RNA) where: Base-Base interactions energy: -372.595 where: short stacking energy: -143.961 Base-Backbone interact. energy: -0.170 local terms energy: -138.153650 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -507.422929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.422929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.745008 (E_RNA) where: Base-Base interactions energy: -370.962 where: short stacking energy: -147.775 Base-Backbone interact. energy: -0.001 local terms energy: -136.781754 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -44.560 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: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -567.798822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.798822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.059395 (E_RNA) where: Base-Base interactions energy: -405.082 where: short stacking energy: -157.010 Base-Backbone interact. energy: -0.141 local terms energy: -162.836670 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -48.680 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: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -564.207358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.207358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.879204 (E_RNA) where: Base-Base interactions energy: -405.458 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.001 local terms energy: -159.420125 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -548.553302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.553302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.821823 (E_RNA) where: Base-Base interactions energy: -395.980 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.058 local terms energy: -152.783744 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -25.719 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -551.628406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.628406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.908731 (E_RNA) where: Base-Base interactions energy: -403.016 where: short stacking energy: -160.309 Base-Backbone interact. energy: -0.051 local terms energy: -148.841532 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -50.149 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: 5, replica: 6 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -546.420239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.420239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.723437 (E_RNA) where: Base-Base interactions energy: -390.835 where: short stacking energy: -153.345 Base-Backbone interact. energy: 1.012 local terms energy: -156.899855 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -542.888844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.888844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.167160 (E_RNA) where: Base-Base interactions energy: -388.410 where: short stacking energy: -149.296 Base-Backbone interact. energy: -0.005 local terms energy: -154.752439 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -529.629426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.629426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.103552 (E_RNA) where: Base-Base interactions energy: -377.986 where: short stacking energy: -151.374 Base-Backbone interact. energy: -0.001 local terms energy: -152.116927 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -46.495 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: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -528.616223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.616223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.203436 (E_RNA) where: Base-Base interactions energy: -379.973 where: short stacking energy: -148.889 Base-Backbone interact. energy: -0.012 local terms energy: -149.218821 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -505.463727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.463727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.082424 (E_RNA) where: Base-Base interactions energy: -373.438 where: short stacking energy: -139.705 Base-Backbone interact. energy: 0.665 local terms energy: -133.309499 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 0.619 (S_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: 125 Temperature: 1.350000 Total energy: -509.663223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.663223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.859714 (E_RNA) where: Base-Base interactions energy: -373.789 where: short stacking energy: -138.737 Base-Backbone interact. energy: -0.746 local terms energy: -135.324085 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -45.356 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: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -564.697045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.697045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.002499 (E_RNA) where: Base-Base interactions energy: -406.744 where: short stacking energy: -153.888 Base-Backbone interact. energy: -0.172 local terms energy: -158.087107 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -45.704 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: 2, replica: 2 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -560.670354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.670354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.964587 (E_RNA) where: Base-Base interactions energy: -398.796 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.487 local terms energy: -161.681456 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -32.822 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -556.137248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.137248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.233250 (E_RNA) where: Base-Base interactions energy: -401.876 where: short stacking energy: -158.026 Base-Backbone interact. energy: -0.171 local terms energy: -154.186528 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -548.274447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.274447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.962986 (E_RNA) where: Base-Base interactions energy: -401.186 where: short stacking energy: -152.527 Base-Backbone interact. energy: 1.081 local terms energy: -148.857446 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -539.559797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.559797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.785563 (E_RNA) where: Base-Base interactions energy: -385.991 where: short stacking energy: -155.040 Base-Backbone interact. energy: -0.145 local terms energy: -153.649523 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -527.993678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.993678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.660737 (E_RNA) where: Base-Base interactions energy: -381.881 where: short stacking energy: -151.849 Base-Backbone interact. energy: -0.103 local terms energy: -146.676757 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -532.717886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.717886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.837750 (E_RNA) where: Base-Base interactions energy: -386.391 where: short stacking energy: -150.054 Base-Backbone interact. energy: -0.058 local terms energy: -146.388152 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -43.554 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: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -513.720427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.720427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.162841 (E_RNA) where: Base-Base interactions energy: -377.130 where: short stacking energy: -145.437 Base-Backbone interact. energy: -0.153 local terms energy: -136.879581 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -46.005 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: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -507.077434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.077434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.613225 (E_RNA) where: Base-Base interactions energy: -362.061 where: short stacking energy: -141.541 Base-Backbone interact. energy: -0.091 local terms energy: -145.460903 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -43.295 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: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -511.130938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.130938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.510670 (E_RNA) where: Base-Base interactions energy: -376.865 where: short stacking energy: -148.512 Base-Backbone interact. energy: -0.063 local terms energy: -134.582978 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -43.945 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -573.395631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.395631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.546082 (E_RNA) where: Base-Base interactions energy: -414.015 where: short stacking energy: -156.171 Base-Backbone interact. energy: -0.104 local terms energy: -159.426527 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -46.355 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: 127 Temperature: 0.950000 Total energy: -566.402397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.402397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.468781 (E_RNA) where: Base-Base interactions energy: -408.029 where: short stacking energy: -159.070 Base-Backbone interact. energy: -0.002 local terms energy: -158.437633 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -32.348 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -45.735 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: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -555.579183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.579183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.778791 (E_RNA) where: Base-Base interactions energy: -405.803 where: short stacking energy: -162.421 Base-Backbone interact. energy: -0.009 local terms energy: -149.966753 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -50.005 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: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -548.535244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.535244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.020126 (E_RNA) where: Base-Base interactions energy: -386.067 where: short stacking energy: -150.474 Base-Backbone interact. energy: -0.005 local terms energy: -162.948095 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -46.787 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: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -540.999162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.999162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.035202 (E_RNA) where: Base-Base interactions energy: -386.120 where: short stacking energy: -149.176 Base-Backbone interact. energy: -0.024 local terms energy: -154.891163 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -28.009 tors. eta vs tors. theta energy: -47.112 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: 127 Temperature: 1.150000 Total energy: -536.350321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.350321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.015647 (E_RNA) where: Base-Base interactions energy: -382.333 where: short stacking energy: -149.066 Base-Backbone interact. energy: -0.082 local terms energy: -154.600441 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -518.154885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.154885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.750347 (E_RNA) where: Base-Base interactions energy: -377.525 where: short stacking energy: -139.657 Base-Backbone interact. energy: -0.090 local terms energy: -141.135597 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -41.681 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: 127 Temperature: 1.250000 Total energy: -524.203422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.203422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.411147 (E_RNA) where: Base-Base interactions energy: -376.976 where: short stacking energy: -143.911 Base-Backbone interact. energy: -0.669 local terms energy: -146.766357 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -512.427406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.427406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.713962 (E_RNA) where: Base-Base interactions energy: -372.737 where: short stacking energy: -146.782 Base-Backbone interact. energy: -0.044 local terms energy: -140.933214 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 1.287 (S_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: 127 Temperature: 1.350000 Total energy: -510.532090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.532090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.025331 (E_RNA) where: Base-Base interactions energy: -380.071 where: short stacking energy: -149.976 Base-Backbone interact. energy: -0.009 local terms energy: -130.945284 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -44.358 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: 1, replica: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -575.773189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.773189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.005021 (E_RNA) where: Base-Base interactions energy: -410.344 where: short stacking energy: -155.886 Base-Backbone interact. energy: -0.125 local terms energy: -165.536289 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -48.684 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: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -569.335095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.335095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.527721 (E_RNA) where: Base-Base interactions energy: -405.369 where: short stacking energy: -163.414 Base-Backbone interact. energy: -0.024 local terms energy: -164.134370 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -50.108 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: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -555.014228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.014228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.196002 (E_RNA) where: Base-Base interactions energy: -399.382 where: short stacking energy: -151.847 Base-Backbone interact. energy: -0.102 local terms energy: -155.711766 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -557.162342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.162342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.443977 (E_RNA) where: Base-Base interactions energy: -410.472 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.009 local terms energy: -146.963866 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -545.263438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.263438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.781703 (E_RNA) where: Base-Base interactions energy: -396.792 where: short stacking energy: -154.011 Base-Backbone interact. energy: -0.652 local terms energy: -148.337876 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -47.156 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: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -533.521141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.521141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.739049 (E_RNA) where: Base-Base interactions energy: -385.264 where: short stacking energy: -146.855 Base-Backbone interact. energy: -0.046 local terms energy: -148.429527 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -46.218 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: 7, replica: 9 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -527.349999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.349999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.482687 (E_RNA) where: Base-Base interactions energy: -383.282 where: short stacking energy: -144.568 Base-Backbone interact. energy: -0.196 local terms energy: -144.005242 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -522.047080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.047080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.477919 (E_RNA) where: Base-Base interactions energy: -373.652 where: short stacking energy: -143.102 Base-Backbone interact. energy: 0.314 local terms energy: -149.140584 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -24.654 tors. eta vs tors. theta energy: -44.821 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: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -513.350957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.350957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.595379 (E_RNA) where: Base-Base interactions energy: -389.736 where: short stacking energy: -153.181 Base-Backbone interact. energy: -0.040 local terms energy: -123.819077 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -510.272335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.272335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.789749 (E_RNA) where: Base-Base interactions energy: -372.350 where: short stacking energy: -147.153 Base-Backbone interact. energy: -0.051 local terms energy: -138.389223 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.517 (S_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: -575.092415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.092415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.233406 (E_RNA) where: Base-Base interactions energy: -408.071 where: short stacking energy: -162.304 Base-Backbone interact. energy: -0.091 local terms energy: -167.070844 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -557.361656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.361656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.472343 (E_RNA) where: Base-Base interactions energy: -404.045 where: short stacking energy: -155.770 Base-Backbone interact. energy: -0.098 local terms energy: -153.328942 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -49.707 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: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -553.787286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.787286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.242420 (E_RNA) where: Base-Base interactions energy: -394.201 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.023 local terms energy: -160.018941 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -47.716 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: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -550.812614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.812614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.229163 (E_RNA) where: Base-Base interactions energy: -396.276 where: short stacking energy: -159.475 Base-Backbone interact. energy: -0.128 local terms energy: -154.825525 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -47.598 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: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -544.069159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.069159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.226093 (E_RNA) where: Base-Base interactions energy: -396.118 where: short stacking energy: -155.358 Base-Backbone interact. energy: -0.103 local terms energy: -148.005725 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -49.186 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: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -524.662035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.662035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.131964 (E_RNA) where: Base-Base interactions energy: -375.827 where: short stacking energy: -143.801 Base-Backbone interact. energy: -0.030 local terms energy: -149.274480 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -527.618677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.618677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.142169 (E_RNA) where: Base-Base interactions energy: -384.437 where: short stacking energy: -151.586 Base-Backbone interact. energy: -0.013 local terms energy: -143.692883 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -531.289819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.289819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.762861 (E_RNA) where: Base-Base interactions energy: -380.930 where: short stacking energy: -149.179 Base-Backbone interact. energy: -0.683 local terms energy: -150.149914 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -518.851992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.851992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.289130 (E_RNA) where: Base-Base interactions energy: -375.799 where: short stacking energy: -146.532 Base-Backbone interact. energy: -0.050 local terms energy: -143.439467 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -511.665162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.665162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.861733 (E_RNA) where: Base-Base interactions energy: -370.052 where: short stacking energy: -142.877 Base-Backbone interact. energy: -0.185 local terms energy: -141.623999 where: bonds (distance) C4'-P energy: -24.348 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -43.780 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: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -575.808057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.808057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.021630 (E_RNA) where: Base-Base interactions energy: -412.460 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.118 local terms energy: -163.444415 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -49.807 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: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -558.626535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.626535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.976110 (E_RNA) where: Base-Base interactions energy: -396.259 where: short stacking energy: -153.214 Base-Backbone interact. energy: -0.034 local terms energy: -162.683272 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -49.906 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: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -550.923542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.923542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.041138 (E_RNA) where: Base-Base interactions energy: -396.367 where: short stacking energy: -154.003 Base-Backbone interact. energy: -0.081 local terms energy: -154.592954 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -47.327 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: 1 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -551.623537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.623537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.900958 (E_RNA) where: Base-Base interactions energy: -393.625 where: short stacking energy: -155.380 Base-Backbone interact. energy: -0.012 local terms energy: -158.263817 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -545.612063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.612063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.732833 (E_RNA) where: Base-Base interactions energy: -396.969 where: short stacking energy: -159.173 Base-Backbone interact. energy: -0.513 local terms energy: -148.250601 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -50.201 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: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -526.853288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.853288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.219779 (E_RNA) where: Base-Base interactions energy: -385.623 where: short stacking energy: -149.509 Base-Backbone interact. energy: -0.008 local terms energy: -141.588036 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -45.076 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -523.333620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.333620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.672990 (E_RNA) where: Base-Base interactions energy: -378.397 where: short stacking energy: -147.843 Base-Backbone interact. energy: -0.021 local terms energy: -145.255358 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -41.261 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: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -524.723464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.723464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.853109 (E_RNA) where: Base-Base interactions energy: -379.280 where: short stacking energy: -146.317 Base-Backbone interact. energy: -0.034 local terms energy: -145.538854 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -28.303 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -47.890 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: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -520.900901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.900901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.443904 (E_RNA) where: Base-Base interactions energy: -379.558 where: short stacking energy: -148.213 Base-Backbone interact. energy: 0.098 local terms energy: -141.983689 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -497.940166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.940166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.143148 (E_RNA) where: Base-Base interactions energy: -378.550 where: short stacking energy: -147.399 Base-Backbone interact. energy: 0.516 local terms energy: -120.109566 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -22.417 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -43.773 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: 131 Temperature: 0.900000 Total energy: -575.386575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.386575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.655343 (E_RNA) where: Base-Base interactions energy: -418.046 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.003 local terms energy: -157.605988 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -50.180 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: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -555.989196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.989196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.093014 (E_RNA) where: Base-Base interactions energy: -400.350 where: short stacking energy: -157.881 Base-Backbone interact. energy: -1.038 local terms energy: -154.704420 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -47.113 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: 131 Temperature: 1.000000 Total energy: -563.378101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.378101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.642082 (E_RNA) where: Base-Base interactions energy: -401.251 where: short stacking energy: -157.897 Base-Backbone interact. energy: -0.003 local terms energy: -162.388100 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -48.753 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -538.751643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.751643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.110842 (E_RNA) where: Base-Base interactions energy: -386.482 where: short stacking energy: -152.208 Base-Backbone interact. energy: -0.081 local terms energy: -152.548624 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -42.844 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -551.304067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.304067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.440580 (E_RNA) where: Base-Base interactions energy: -396.467 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.002 local terms energy: -154.971159 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -47.876 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: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -537.310500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.310500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.654090 (E_RNA) where: Base-Base interactions energy: -390.254 where: short stacking energy: -147.982 Base-Backbone interact. energy: -0.052 local terms energy: -147.347179 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -544.507458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.507458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.871038 (E_RNA) where: Base-Base interactions energy: -393.025 where: short stacking energy: -152.791 Base-Backbone interact. energy: -0.077 local terms energy: -151.768906 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -523.220750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.220750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.534342 (E_RNA) where: Base-Base interactions energy: -372.523 where: short stacking energy: -143.729 Base-Backbone interact. energy: -0.053 local terms energy: -150.958126 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -45.707 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: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -520.214803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.214803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.619567 (E_RNA) where: Base-Base interactions energy: -378.711 where: short stacking energy: -142.767 Base-Backbone interact. energy: -0.500 local terms energy: -141.408508 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -47.012 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: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -504.136091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.136091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.498859 (E_RNA) where: Base-Base interactions energy: -368.247 where: short stacking energy: -144.795 Base-Backbone interact. energy: -0.221 local terms energy: -136.031066 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -581.512935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.512935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.703860 (E_RNA) where: Base-Base interactions energy: -416.972 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.002 local terms energy: -164.730457 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -50.262 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -568.452679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.452679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.826719 (E_RNA) where: Base-Base interactions energy: -405.031 where: short stacking energy: -164.869 Base-Backbone interact. energy: -0.110 local terms energy: -163.686009 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -48.418 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: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -559.495849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.495849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.691419 (E_RNA) where: Base-Base interactions energy: -402.095 where: short stacking energy: -154.517 Base-Backbone interact. energy: -0.245 local terms energy: -157.350741 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -48.813 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: 132 Temperature: 1.050000 Total energy: -541.541203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.541203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.901618 (E_RNA) where: Base-Base interactions energy: -392.653 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.003 local terms energy: -149.246082 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -44.849 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: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -545.179966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.179966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.363749 (E_RNA) where: Base-Base interactions energy: -394.393 where: short stacking energy: -157.058 Base-Backbone interact. energy: -0.044 local terms energy: -150.926224 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -47.161 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: 132 Temperature: 1.150000 Total energy: -531.140653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.140653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.211494 (E_RNA) where: Base-Base interactions energy: -378.572 where: short stacking energy: -141.639 Base-Backbone interact. energy: -0.013 local terms energy: -152.626873 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -44.810 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: 132 Temperature: 1.200000 Total energy: -529.985914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.985914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.627404 (E_RNA) where: Base-Base interactions energy: -385.444 where: short stacking energy: -155.781 Base-Backbone interact. energy: -0.006 local terms energy: -145.177601 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.641 (S_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: 132 Temperature: 1.250000 Total energy: -527.016316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.016316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.367852 (E_RNA) where: Base-Base interactions energy: -384.954 where: short stacking energy: -152.528 Base-Backbone interact. energy: -0.046 local terms energy: -142.368324 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -507.277495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.277495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.898989 (E_RNA) where: Base-Base interactions energy: -369.928 where: short stacking energy: -149.918 Base-Backbone interact. energy: -0.957 local terms energy: -137.013943 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -513.228633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.228633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.577660 (E_RNA) where: Base-Base interactions energy: -366.786 where: short stacking energy: -138.959 Base-Backbone interact. energy: -0.035 local terms energy: -146.756911 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -45.387 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: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -573.846550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.846550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.114361 (E_RNA) where: Base-Base interactions energy: -414.863 where: short stacking energy: -164.289 Base-Backbone interact. energy: -0.001 local terms energy: -159.250670 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -557.719508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.719508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.795725 (E_RNA) where: Base-Base interactions energy: -402.166 where: short stacking energy: -157.183 Base-Backbone interact. energy: -0.104 local terms energy: -155.526343 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -555.557481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.557481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.912764 (E_RNA) where: Base-Base interactions energy: -399.931 where: short stacking energy: -157.162 Base-Backbone interact. energy: -0.003 local terms energy: -155.978307 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -44.899 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: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -562.652648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.652648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.815308 (E_RNA) where: Base-Base interactions energy: -397.964 where: short stacking energy: -156.580 Base-Backbone interact. energy: -0.013 local terms energy: -164.838601 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -49.352 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: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -541.935772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.935772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.200428 (E_RNA) where: Base-Base interactions energy: -393.504 where: short stacking energy: -159.359 Base-Backbone interact. energy: -0.008 local terms energy: -148.688446 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -48.961 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: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -536.572179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.572179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.036202 (E_RNA) where: Base-Base interactions energy: -382.515 where: short stacking energy: -148.499 Base-Backbone interact. energy: -0.037 local terms energy: -154.484462 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -48.183 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: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -523.087135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.087135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.147861 (E_RNA) where: Base-Base interactions energy: -381.934 where: short stacking energy: -148.559 Base-Backbone interact. energy: -0.279 local terms energy: -140.934242 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -44.588 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: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -521.983183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.983183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.474408 (E_RNA) where: Base-Base interactions energy: -366.282 where: short stacking energy: -141.127 Base-Backbone interact. energy: -0.011 local terms energy: -156.181490 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -514.623122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.623122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.123743 (E_RNA) where: Base-Base interactions energy: -378.216 where: short stacking energy: -138.513 Base-Backbone interact. energy: -0.028 local terms energy: -136.879170 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -42.559 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: 10, replica: 3 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -522.067697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.067697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.482951 (E_RNA) where: Base-Base interactions energy: -384.118 where: short stacking energy: -144.592 Base-Backbone interact. energy: -0.066 local terms energy: -138.298902 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -563.311562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.311562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.592302 (E_RNA) where: Base-Base interactions energy: -404.238 where: short stacking energy: -161.081 Base-Backbone interact. energy: -0.157 local terms energy: -159.196740 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -48.715 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: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -570.428243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.428243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.764477 (E_RNA) where: Base-Base interactions energy: -404.007 where: short stacking energy: -159.843 Base-Backbone interact. energy: -0.087 local terms energy: -166.670662 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -47.453 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -556.340275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.340275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.626106 (E_RNA) where: Base-Base interactions energy: -397.543 where: short stacking energy: -154.205 Base-Backbone interact. energy: -0.071 local terms energy: -159.012130 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -48.751 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: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -548.202695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.202695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.599533 (E_RNA) where: Base-Base interactions energy: -389.317 where: short stacking energy: -154.083 Base-Backbone interact. energy: -0.200 local terms energy: -159.082361 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -545.931014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.931014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.097227 (E_RNA) where: Base-Base interactions energy: -397.051 where: short stacking energy: -154.269 Base-Backbone interact. energy: -0.027 local terms energy: -149.019582 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -45.882 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: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -549.303006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.303006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.394789 (E_RNA) where: Base-Base interactions energy: -398.541 where: short stacking energy: -152.348 Base-Backbone interact. energy: -0.211 local terms energy: -150.642703 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -42.204 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: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -526.574395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.574395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.634684 (E_RNA) where: Base-Base interactions energy: -377.387 where: short stacking energy: -142.697 Base-Backbone interact. energy: -0.100 local terms energy: -149.147775 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -527.313811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.313811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.538467 (E_RNA) where: Base-Base interactions energy: -387.673 where: short stacking energy: -150.980 Base-Backbone interact. energy: -0.073 local terms energy: -139.792239 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -45.270 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: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -519.340970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.340970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.460764 (E_RNA) where: Base-Base interactions energy: -382.865 where: short stacking energy: -153.235 Base-Backbone interact. energy: -0.010 local terms energy: -137.585669 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -48.594 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -511.114361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.114361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.768566 (E_RNA) where: Base-Base interactions energy: -373.855 where: short stacking energy: -141.801 Base-Backbone interact. energy: -0.003 local terms energy: -137.910716 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 0.654 (S_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: 135 Temperature: 0.900000 Total energy: -569.492895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.492895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.650615 (E_RNA) where: Base-Base interactions energy: -400.737 where: short stacking energy: -155.982 Base-Backbone interact. energy: 1.662 local terms energy: -170.576209 where: bonds (distance) C4'-P energy: -34.796 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -48.047 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: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -562.897370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.897370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.170730 (E_RNA) where: Base-Base interactions energy: -404.637 where: short stacking energy: -156.725 Base-Backbone interact. energy: -0.018 local terms energy: -158.515662 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -46.548 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -552.610818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.610818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.762548 (E_RNA) where: Base-Base interactions energy: -400.262 where: short stacking energy: -158.148 Base-Backbone interact. energy: -0.759 local terms energy: -151.742053 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -49.397 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: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -549.806542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.806542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.099030 (E_RNA) where: Base-Base interactions energy: -393.579 where: short stacking energy: -162.551 Base-Backbone interact. energy: 1.197 local terms energy: -157.717251 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -543.158133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.158133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.900311 (E_RNA) where: Base-Base interactions energy: -384.472 where: short stacking energy: -153.104 Base-Backbone interact. energy: -0.063 local terms energy: -159.364626 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -47.938 Dist. restrs. and SS energy: 0.742 (S_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: 135 Temperature: 1.150000 Total energy: -532.890152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.890152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.338425 (E_RNA) where: Base-Base interactions energy: -392.493 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.303 local terms energy: -140.542471 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -530.590398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.590398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.442991 (E_RNA) where: Base-Base interactions energy: -389.020 where: short stacking energy: -153.514 Base-Backbone interact. energy: -0.050 local terms energy: -142.373354 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -50.538 Dist. restrs. and SS energy: 0.853 (S_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: 135 Temperature: 1.250000 Total energy: -528.792562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.792562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.705065 (E_RNA) where: Base-Base interactions energy: -389.786 where: short stacking energy: -151.684 Base-Backbone interact. energy: -0.051 local terms energy: -139.867478 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -45.508 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -524.819923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.819923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.284329 (E_RNA) where: Base-Base interactions energy: -378.402 where: short stacking energy: -150.439 Base-Backbone interact. energy: -0.003 local terms energy: -146.879036 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -50.287 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: 10, replica: 3 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -508.551478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.551478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.876923 (E_RNA) where: Base-Base interactions energy: -370.614 where: short stacking energy: -141.409 Base-Backbone interact. energy: -0.127 local terms energy: -138.135890 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -44.988 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: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -564.936725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.936725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.042862 (E_RNA) where: Base-Base interactions energy: -407.474 where: short stacking energy: -163.621 Base-Backbone interact. energy: -0.070 local terms energy: -157.498798 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -48.096 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: 136 Temperature: 0.950000 Total energy: -564.277987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.277987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.489887 (E_RNA) where: Base-Base interactions energy: -414.061 where: short stacking energy: -157.765 Base-Backbone interact. energy: -0.002 local terms energy: -150.426748 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -50.353 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: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -557.458828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.458828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.711833 (E_RNA) where: Base-Base interactions energy: -399.394 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.208 local terms energy: -158.109456 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -48.318 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: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -554.355357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.355357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.748240 (E_RNA) where: Base-Base interactions energy: -400.440 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.101 local terms energy: -154.208210 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -27.895 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -46.979 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: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -541.484088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.484088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.634898 (E_RNA) where: Base-Base interactions energy: -402.833 where: short stacking energy: -154.443 Base-Backbone interact. energy: -0.098 local terms energy: -138.704421 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -41.971 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: 136 Temperature: 1.150000 Total energy: -528.445588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.445588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.566735 (E_RNA) where: Base-Base interactions energy: -382.180 where: short stacking energy: -146.599 Base-Backbone interact. energy: -0.600 local terms energy: -145.786721 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -46.584 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: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -520.492360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.492360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.728808 (E_RNA) where: Base-Base interactions energy: -378.450 where: short stacking energy: -146.400 Base-Backbone interact. energy: 1.212 local terms energy: -143.490715 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -45.248 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: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -514.919437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.919437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.476856 (E_RNA) where: Base-Base interactions energy: -380.179 where: short stacking energy: -148.018 Base-Backbone interact. energy: -0.073 local terms energy: -135.225083 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -42.132 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -526.468731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.468731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.871836 (E_RNA) where: Base-Base interactions energy: -387.257 where: short stacking energy: -157.610 Base-Backbone interact. energy: -0.131 local terms energy: -139.483326 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -521.750558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.750558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.046667 (E_RNA) where: Base-Base interactions energy: -374.698 where: short stacking energy: -143.952 Base-Backbone interact. energy: -0.116 local terms energy: -147.232162 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -44.182 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: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -571.968291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.968291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.203656 (E_RNA) where: Base-Base interactions energy: -407.697 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.082 local terms energy: -164.424672 where: bonds (distance) C4'-P energy: -27.571 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -51.675 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: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -564.051824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.051824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.234258 (E_RNA) where: Base-Base interactions energy: -401.289 where: short stacking energy: -160.435 Base-Backbone interact. energy: -0.044 local terms energy: -162.901479 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -27.602 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -571.049997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.049997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.123278 (E_RNA) where: Base-Base interactions energy: -413.017 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.014 local terms energy: -158.091916 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -555.758740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.758740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.888480 (E_RNA) where: Base-Base interactions energy: -402.985 where: short stacking energy: -156.986 Base-Backbone interact. energy: -0.008 local terms energy: -152.896151 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -48.803 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: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -553.647685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.647685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.806105 (E_RNA) where: Base-Base interactions energy: -399.052 where: short stacking energy: -159.498 Base-Backbone interact. energy: -0.243 local terms energy: -154.511201 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -46.518 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: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -544.601888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.601888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.875457 (E_RNA) where: Base-Base interactions energy: -390.749 where: short stacking energy: -148.082 Base-Backbone interact. energy: -0.353 local terms energy: -153.772710 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -20.380 tors. eta vs tors. theta energy: -47.548 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: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -516.744439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.744439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.024058 (E_RNA) where: Base-Base interactions energy: -373.383 where: short stacking energy: -145.622 Base-Backbone interact. energy: -0.003 local terms energy: -143.638075 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -44.666 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: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -517.300472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.300472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.008640 (E_RNA) where: Base-Base interactions energy: -381.304 where: short stacking energy: -148.965 Base-Backbone interact. energy: -0.243 local terms energy: -136.461026 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -19.590 tors. eta vs tors. theta energy: -41.710 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -518.232167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.232167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.632536 (E_RNA) where: Base-Base interactions energy: -371.077 where: short stacking energy: -143.974 Base-Backbone interact. energy: -0.013 local terms energy: -147.542920 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -45.121 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: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -508.212881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.212881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.596314 (E_RNA) where: Base-Base interactions energy: -368.914 where: short stacking energy: -143.044 Base-Backbone interact. energy: -0.138 local terms energy: -139.544188 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -42.319 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -576.772446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.772446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.879792 (E_RNA) where: Base-Base interactions energy: -414.349 where: short stacking energy: -156.650 Base-Backbone interact. energy: -0.072 local terms energy: -162.458519 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -49.993 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: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -561.312359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.312359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.662837 (E_RNA) where: Base-Base interactions energy: -400.840 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.008 local terms energy: -160.814761 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -49.433 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: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -558.938093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.938093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.294222 (E_RNA) where: Base-Base interactions energy: -405.869 where: short stacking energy: -159.829 Base-Backbone interact. energy: -0.355 local terms energy: -153.069792 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -50.532 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: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -551.989226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.989226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.091609 (E_RNA) where: Base-Base interactions energy: -396.197 where: short stacking energy: -157.841 Base-Backbone interact. energy: -0.083 local terms energy: -155.811623 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -47.852 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: 138 Temperature: 1.100000 Total energy: -543.578697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.578697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.963297 (E_RNA) where: Base-Base interactions energy: -389.077 where: short stacking energy: -153.325 Base-Backbone interact. energy: -0.214 local terms energy: -154.673185 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -49.058 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: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -539.369835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.369835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.614824 (E_RNA) where: Base-Base interactions energy: -394.915 where: short stacking energy: -149.256 Base-Backbone interact. energy: 0.844 local terms energy: -145.544193 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -44.248 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: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -528.449983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.449983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.937740 (E_RNA) where: Base-Base interactions energy: -385.743 where: short stacking energy: -150.561 Base-Backbone interact. energy: -0.026 local terms energy: -143.169269 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -524.636785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.636785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.938768 (E_RNA) where: Base-Base interactions energy: -377.606 where: short stacking energy: -143.527 Base-Backbone interact. energy: -0.077 local terms energy: -147.255440 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -45.760 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: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -515.845886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.845886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.412556 (E_RNA) where: Base-Base interactions energy: -372.737 where: short stacking energy: -146.688 Base-Backbone interact. energy: -0.052 local terms energy: -143.622909 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -45.367 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -497.103443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.103443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.466598 (E_RNA) where: Base-Base interactions energy: -364.281 where: short stacking energy: -138.729 Base-Backbone interact. energy: -0.108 local terms energy: -133.078304 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -567.912790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.912790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.251454 (E_RNA) where: Base-Base interactions energy: -401.983 where: short stacking energy: -158.589 Base-Backbone interact. energy: -0.097 local terms energy: -166.171429 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -51.980 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: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -557.732175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.732175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.845103 (E_RNA) where: Base-Base interactions energy: -398.635 where: short stacking energy: -153.971 Base-Backbone interact. energy: -0.048 local terms energy: -159.161724 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -46.860 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: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -564.117499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.117499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.200347 (E_RNA) where: Base-Base interactions energy: -403.271 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.054 local terms energy: -160.875272 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -48.374 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: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -546.554915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.554915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.634752 (E_RNA) where: Base-Base interactions energy: -397.740 where: short stacking energy: -150.888 Base-Backbone interact. energy: -0.013 local terms energy: -148.882193 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -48.663 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: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -540.536208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.536208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.326403 (E_RNA) where: Base-Base interactions energy: -390.419 where: short stacking energy: -152.371 Base-Backbone interact. energy: -0.407 local terms energy: -150.500552 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -546.987416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.987416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.202180 (E_RNA) where: Base-Base interactions energy: -388.441 where: short stacking energy: -160.154 Base-Backbone interact. energy: -0.098 local terms energy: -158.663848 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -46.473 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: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -524.237339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.237339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.517789 (E_RNA) where: Base-Base interactions energy: -385.643 where: short stacking energy: -146.131 Base-Backbone interact. energy: -0.007 local terms energy: -138.867853 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -42.090 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: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -521.283456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.283456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.785710 (E_RNA) where: Base-Base interactions energy: -383.379 where: short stacking energy: -148.621 Base-Backbone interact. energy: -0.171 local terms energy: -138.236044 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -44.523 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -518.950173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.950173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.827344 (E_RNA) where: Base-Base interactions energy: -372.492 where: short stacking energy: -146.225 Base-Backbone interact. energy: 0.063 local terms energy: -147.398503 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.877 (S_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: 139 Temperature: 1.350000 Total energy: -510.524596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.524596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.778549 (E_RNA) where: Base-Base interactions energy: -368.263 where: short stacking energy: -146.093 Base-Backbone interact. energy: -0.080 local terms energy: -142.435252 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -49.492 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: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -570.089994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.089994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.293173 (E_RNA) where: Base-Base interactions energy: -408.025 where: short stacking energy: -160.698 Base-Backbone interact. energy: -0.009 local terms energy: -162.259852 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -48.369 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: 2, replica: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -560.717432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.717432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.088613 (E_RNA) where: Base-Base interactions energy: -401.977 where: short stacking energy: -165.261 Base-Backbone interact. energy: -0.065 local terms energy: -159.046866 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -51.100 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: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -552.996712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.996712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.542465 (E_RNA) where: Base-Base interactions energy: -398.773 where: short stacking energy: -158.492 Base-Backbone interact. energy: -0.041 local terms energy: -154.728987 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -48.096 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -546.649412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.649412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.772386 (E_RNA) where: Base-Base interactions energy: -392.119 where: short stacking energy: -154.912 Base-Backbone interact. energy: -0.100 local terms energy: -154.553596 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -46.113 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: 140 Temperature: 1.100000 Total energy: -547.257007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.257007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.042770 (E_RNA) where: Base-Base interactions energy: -395.886 where: short stacking energy: -153.306 Base-Backbone interact. energy: -0.097 local terms energy: -152.059015 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -535.370252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.370252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.496912 (E_RNA) where: Base-Base interactions energy: -389.117 where: short stacking energy: -157.186 Base-Backbone interact. energy: 0.021 local terms energy: -146.401718 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -47.498 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: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -522.314594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.314594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.608272 (E_RNA) where: Base-Base interactions energy: -372.047 where: short stacking energy: -143.037 Base-Backbone interact. energy: 0.326 local terms energy: -150.887074 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -532.595413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.595413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.903491 (E_RNA) where: Base-Base interactions energy: -387.833 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.032 local terms energy: -145.038744 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.294 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: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -514.395527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.395527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.709845 (E_RNA) where: Base-Base interactions energy: -357.801 where: short stacking energy: -137.434 Base-Backbone interact. energy: 0.755 local terms energy: -157.663693 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -32.209 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -42.807 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: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -516.686547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.686547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.322901 (E_RNA) where: Base-Base interactions energy: -372.536 where: short stacking energy: -147.896 Base-Backbone interact. energy: -0.073 local terms energy: -144.714195 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -565.049932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.049932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.313596 (E_RNA) where: Base-Base interactions energy: -414.360 where: short stacking energy: -160.129 Base-Backbone interact. energy: -0.069 local terms energy: -150.885214 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -49.835 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: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -561.854086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.854086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.168518 (E_RNA) where: Base-Base interactions energy: -403.574 where: short stacking energy: -161.989 Base-Backbone interact. energy: -0.123 local terms energy: -158.472208 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -49.043 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: 3, replica: 10 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -558.816926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.816926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.905807 (E_RNA) where: Base-Base interactions energy: -400.054 where: short stacking energy: -154.336 Base-Backbone interact. energy: -0.040 local terms energy: -158.811807 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -48.279 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: 141 Temperature: 1.050000 Total energy: -549.252813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.252813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.555778 (E_RNA) where: Base-Base interactions energy: -395.250 where: short stacking energy: -149.630 Base-Backbone interact. energy: -0.273 local terms energy: -154.033512 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -548.465285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.465285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.561776 (E_RNA) where: Base-Base interactions energy: -394.132 where: short stacking energy: -157.952 Base-Backbone interact. energy: -0.001 local terms energy: -154.428275 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -540.085835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.085835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.445031 (E_RNA) where: Base-Base interactions energy: -388.852 where: short stacking energy: -154.970 Base-Backbone interact. energy: -0.101 local terms energy: -151.491490 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -23.812 tors. eta vs tors. theta energy: -45.794 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: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -524.430385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.430385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.875572 (E_RNA) where: Base-Base interactions energy: -389.648 where: short stacking energy: -143.560 Base-Backbone interact. energy: -0.200 local terms energy: -135.027296 where: bonds (distance) C4'-P energy: -29.472 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -527.572873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.572873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.908461 (E_RNA) where: Base-Base interactions energy: -377.285 where: short stacking energy: -148.298 Base-Backbone interact. energy: -0.659 local terms energy: -149.963723 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -48.357 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: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -517.035163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.035163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.570457 (E_RNA) where: Base-Base interactions energy: -376.189 where: short stacking energy: -148.533 Base-Backbone interact. energy: -0.143 local terms energy: -141.237637 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -43.868 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -504.744378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.744378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.156633 (E_RNA) where: Base-Base interactions energy: -369.501 where: short stacking energy: -138.580 Base-Backbone interact. energy: -0.044 local terms energy: -135.611800 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -43.039 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: 142 Temperature: 0.900000 Total energy: -563.580729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.580729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.640125 (E_RNA) where: Base-Base interactions energy: -406.837 where: short stacking energy: -158.474 Base-Backbone interact. energy: 1.257 local terms energy: -158.059986 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -47.650 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: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -570.532672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.532672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.675331 (E_RNA) where: Base-Base interactions energy: -413.255 where: short stacking energy: -161.891 Base-Backbone interact. energy: -0.048 local terms energy: -157.372060 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -47.382 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: 3, replica: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -552.645648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.645648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.171372 (E_RNA) where: Base-Base interactions energy: -397.273 where: short stacking energy: -151.576 Base-Backbone interact. energy: -0.159 local terms energy: -155.739547 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -45.702 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -552.632735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.632735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.228655 (E_RNA) where: Base-Base interactions energy: -394.728 where: short stacking energy: -161.932 Base-Backbone interact. energy: -1.279 local terms energy: -157.221869 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.596 (S_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: 142 Temperature: 1.100000 Total energy: -539.429051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.429051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.694527 (E_RNA) where: Base-Base interactions energy: -389.185 where: short stacking energy: -151.583 Base-Backbone interact. energy: -1.023 local terms energy: -149.486435 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -26.069 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -48.322 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: 6, replica: 2 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -532.397052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.397052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.876042 (E_RNA) where: Base-Base interactions energy: -388.621 where: short stacking energy: -147.238 Base-Backbone interact. energy: -0.048 local terms energy: -144.206088 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -46.766 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: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -526.367406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.367406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.645910 (E_RNA) where: Base-Base interactions energy: -383.844 where: short stacking energy: -148.077 Base-Backbone interact. energy: -0.418 local terms energy: -142.384675 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -47.489 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: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -528.796688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.796688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.355602 (E_RNA) where: Base-Base interactions energy: -380.539 where: short stacking energy: -152.259 Base-Backbone interact. energy: -0.140 local terms energy: -148.676351 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -29.953 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -42.147 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. 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: -511.883396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.883396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.318394 (E_RNA) where: Base-Base interactions energy: -378.441 where: short stacking energy: -143.014 Base-Backbone interact. energy: -0.215 local terms energy: -133.662719 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -40.538 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -512.809188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.809188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.279047 (E_RNA) where: Base-Base interactions energy: -379.357 where: short stacking energy: -149.382 Base-Backbone interact. energy: 1.168 local terms energy: -135.089061 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -43.691 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: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -576.220720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.220720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.406617 (E_RNA) where: Base-Base interactions energy: -411.168 where: short stacking energy: -161.624 Base-Backbone interact. energy: -0.128 local terms energy: -165.110628 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -32.771 flat angles C4'-P-C4' energy: -37.049 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -48.981 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: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -561.682768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.682768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.814137 (E_RNA) where: Base-Base interactions energy: -399.323 where: short stacking energy: -162.401 Base-Backbone interact. energy: -0.008 local terms energy: -162.482860 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -48.302 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: 143 Temperature: 1.000000 Total energy: -554.331696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.331696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.508426 (E_RNA) where: Base-Base interactions energy: -406.061 where: short stacking energy: -152.067 Base-Backbone interact. energy: -0.041 local terms energy: -148.406364 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -45.877 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: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -551.944329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.944329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.165733 (E_RNA) where: Base-Base interactions energy: -391.965 where: short stacking energy: -147.768 Base-Backbone interact. energy: -0.003 local terms energy: -160.198299 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -46.780 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: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -550.211758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.211758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.594922 (E_RNA) where: Base-Base interactions energy: -410.237 where: short stacking energy: -161.471 Base-Backbone interact. energy: -0.074 local terms energy: -140.283898 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -46.890 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: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -532.310847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.310847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.849963 (E_RNA) where: Base-Base interactions energy: -389.097 where: short stacking energy: -151.490 Base-Backbone interact. energy: -0.012 local terms energy: -143.740630 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -45.984 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -530.741101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.741101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.473972 (E_RNA) where: Base-Base interactions energy: -386.748 where: short stacking energy: -155.223 Base-Backbone interact. energy: -0.054 local terms energy: -144.672737 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -33.094 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -513.319540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.319540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.680040 (E_RNA) where: Base-Base interactions energy: -375.310 where: short stacking energy: -145.575 Base-Backbone interact. energy: -0.116 local terms energy: -138.253762 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -26.484 tors. eta vs tors. theta energy: -43.991 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -517.557987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.557987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.938483 (E_RNA) where: Base-Base interactions energy: -376.450 where: short stacking energy: -148.254 Base-Backbone interact. energy: -0.119 local terms energy: -141.369372 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -48.868 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -519.965034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.965034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.260517 (E_RNA) where: Base-Base interactions energy: -379.594 where: short stacking energy: -148.374 Base-Backbone interact. energy: -0.006 local terms energy: -140.660287 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -46.719 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: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -573.234547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.234547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.443973 (E_RNA) where: Base-Base interactions energy: -416.248 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.017 local terms energy: -157.178813 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -47.088 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: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -564.844858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.844858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.178140 (E_RNA) where: Base-Base interactions energy: -401.500 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.038 local terms energy: -163.640762 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -47.356 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: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -550.682434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.682434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.859259 (E_RNA) where: Base-Base interactions energy: -394.503 where: short stacking energy: -151.253 Base-Backbone interact. energy: -0.132 local terms energy: -156.224383 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -47.267 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: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -552.690489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.690489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.140200 (E_RNA) where: Base-Base interactions energy: -396.343 where: short stacking energy: -155.231 Base-Backbone interact. energy: -0.104 local terms energy: -156.692644 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -47.254 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: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -539.590568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.590568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.847978 (E_RNA) where: Base-Base interactions energy: -379.458 where: short stacking energy: -149.226 Base-Backbone interact. energy: -0.042 local terms energy: -160.348236 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -42.132 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: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -533.474400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.474400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.764438 (E_RNA) where: Base-Base interactions energy: -390.220 where: short stacking energy: -153.410 Base-Backbone interact. energy: -0.003 local terms energy: -143.541609 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -43.705 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: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -538.647586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.647586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.965433 (E_RNA) where: Base-Base interactions energy: -385.846 where: short stacking energy: -149.052 Base-Backbone interact. energy: -0.100 local terms energy: -153.019780 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -518.317978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.317978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.610027 (E_RNA) where: Base-Base interactions energy: -376.599 where: short stacking energy: -143.774 Base-Backbone interact. energy: 1.049 local terms energy: -143.059748 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -42.374 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -512.043093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.043093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.603671 (E_RNA) where: Base-Base interactions energy: -379.187 where: short stacking energy: -146.075 Base-Backbone interact. energy: -0.267 local terms energy: -133.149547 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -510.884829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.884829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.236747 (E_RNA) where: Base-Base interactions energy: -379.679 where: short stacking energy: -146.578 Base-Backbone interact. energy: -0.060 local terms energy: -131.497710 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -13.848 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -23.454 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -565.984557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.984557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.182215 (E_RNA) where: Base-Base interactions energy: -411.189 where: short stacking energy: -160.044 Base-Backbone interact. energy: 0.087 local terms energy: -155.080334 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -578.075364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.075364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.566934 (E_RNA) where: Base-Base interactions energy: -414.301 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.160 local terms energy: -164.105873 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -559.665115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.665115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.810186 (E_RNA) where: Base-Base interactions energy: -393.336 where: short stacking energy: -152.014 Base-Backbone interact. energy: -0.085 local terms energy: -166.389554 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -44.796 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: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -547.172448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.172448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.464788 (E_RNA) where: Base-Base interactions energy: -392.854 where: short stacking energy: -151.815 Base-Backbone interact. energy: -0.473 local terms energy: -154.138176 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -47.726 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -546.313456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.313456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.364629 (E_RNA) where: Base-Base interactions energy: -394.170 where: short stacking energy: -153.273 Base-Backbone interact. energy: -0.220 local terms energy: -151.974678 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -49.023 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: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -536.752396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.752396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.989322 (E_RNA) where: Base-Base interactions energy: -399.115 where: short stacking energy: -155.452 Base-Backbone interact. energy: -0.032 local terms energy: -137.842278 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -48.304 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: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -535.631430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.631430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.964614 (E_RNA) where: Base-Base interactions energy: -381.089 where: short stacking energy: -142.769 Base-Backbone interact. energy: -0.097 local terms energy: -154.778816 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -43.868 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: 145 Temperature: 1.250000 Total energy: -532.672385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.672385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.859240 (E_RNA) where: Base-Base interactions energy: -387.141 where: short stacking energy: -153.048 Base-Backbone interact. energy: -0.046 local terms energy: -145.673118 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -48.053 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -502.787041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.787041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.136786 (E_RNA) where: Base-Base interactions energy: -369.867 where: short stacking energy: -142.075 Base-Backbone interact. energy: -0.314 local terms energy: -132.955902 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -45.306 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: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -523.675480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.675480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.308280 (E_RNA) where: Base-Base interactions energy: -367.141 where: short stacking energy: -145.211 Base-Backbone interact. energy: -0.011 local terms energy: -157.156371 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -46.157 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -570.343415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.343415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.677293 (E_RNA) where: Base-Base interactions energy: -413.527 where: short stacking energy: -162.265 Base-Backbone interact. energy: -0.009 local terms energy: -157.141870 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -19.079 tors. eta vs tors. theta energy: -50.038 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: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -552.835574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.835574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.035204 (E_RNA) where: Base-Base interactions energy: -398.342 where: short stacking energy: -159.207 Base-Backbone interact. energy: -0.046 local terms energy: -154.646556 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -34.945 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -46.283 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: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -545.124693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.124693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.515639 (E_RNA) where: Base-Base interactions energy: -400.163 where: short stacking energy: -150.269 Base-Backbone interact. energy: -0.092 local terms energy: -145.260243 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -44.548 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: 4, replica: 1 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -546.293941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.293941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.441520 (E_RNA) where: Base-Base interactions energy: -398.339 where: short stacking energy: -157.053 Base-Backbone interact. energy: -0.084 local terms energy: -148.018613 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -548.149774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.149774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.542627 (E_RNA) where: Base-Base interactions energy: -398.824 where: short stacking energy: -157.379 Base-Backbone interact. energy: -0.098 local terms energy: -149.621365 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -48.657 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: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -541.841563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.841563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.113800 (E_RNA) where: Base-Base interactions energy: -396.155 where: short stacking energy: -156.764 Base-Backbone interact. energy: -0.045 local terms energy: -145.913785 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -47.040 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: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -533.796155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.796155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.978390 (E_RNA) where: Base-Base interactions energy: -389.317 where: short stacking energy: -152.775 Base-Backbone interact. energy: -0.137 local terms energy: -144.524445 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -44.397 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: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -519.051704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.051704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.148181 (E_RNA) where: Base-Base interactions energy: -383.811 where: short stacking energy: -148.401 Base-Backbone interact. energy: 0.889 local terms energy: -136.226432 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -46.239 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: 146 Temperature: 1.300000 Total energy: -512.817257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.817257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.344163 (E_RNA) where: Base-Base interactions energy: -378.841 where: short stacking energy: -143.550 Base-Backbone interact. energy: -0.015 local terms energy: -134.487573 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -511.024007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.024007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.676563 (E_RNA) where: Base-Base interactions energy: -369.763 where: short stacking energy: -141.168 Base-Backbone interact. energy: -0.714 local terms energy: -141.199687 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -562.712964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.712964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.205267 (E_RNA) where: Base-Base interactions energy: -403.070 where: short stacking energy: -158.668 Base-Backbone interact. energy: -0.008 local terms energy: -160.127457 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -559.851986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.851986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.242395 (E_RNA) where: Base-Base interactions energy: -404.616 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.051 local terms energy: -155.575091 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -48.084 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: 3, replica: 4 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -556.370263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.370263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.718466 (E_RNA) where: Base-Base interactions energy: -403.637 where: short stacking energy: -160.693 Base-Backbone interact. energy: -0.419 local terms energy: -152.662495 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -50.809 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: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -555.301851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.301851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.500824 (E_RNA) where: Base-Base interactions energy: -407.700 where: short stacking energy: -155.327 Base-Backbone interact. energy: -0.007 local terms energy: -147.793614 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -31.506 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -45.512 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: 1 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -553.165672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.165672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.323765 (E_RNA) where: Base-Base interactions energy: -397.846 where: short stacking energy: -155.717 Base-Backbone interact. energy: -0.013 local terms energy: -155.464010 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -47.451 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: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -534.909998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.909998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.621710 (E_RNA) where: Base-Base interactions energy: -387.476 where: short stacking energy: -147.888 Base-Backbone interact. energy: 1.193 local terms energy: -149.338833 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -33.288 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -536.407561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.407561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.797285 (E_RNA) where: Base-Base interactions energy: -383.629 where: short stacking energy: -154.116 Base-Backbone interact. energy: -0.513 local terms energy: -152.654579 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -49.571 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: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -522.175974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.175974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.500687 (E_RNA) where: Base-Base interactions energy: -380.883 where: short stacking energy: -145.798 Base-Backbone interact. energy: -0.104 local terms energy: -141.513619 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -43.765 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: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -514.402415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.402415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.815582 (E_RNA) where: Base-Base interactions energy: -377.968 where: short stacking energy: -149.348 Base-Backbone interact. energy: -0.016 local terms energy: -136.831848 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -42.620 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -512.303618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.303618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.491591 (E_RNA) where: Base-Base interactions energy: -375.756 where: short stacking energy: -147.063 Base-Backbone interact. energy: -0.095 local terms energy: -136.640011 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -42.657 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: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -569.232545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.232545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.379836 (E_RNA) where: Base-Base interactions energy: -407.788 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.717 local terms energy: -160.875519 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -50.015 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: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -553.437320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.437320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.562796 (E_RNA) where: Base-Base interactions energy: -400.927 where: short stacking energy: -152.938 Base-Backbone interact. energy: -0.188 local terms energy: -152.447049 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -47.292 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: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -553.262060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.262060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.953203 (E_RNA) where: Base-Base interactions energy: -397.323 where: short stacking energy: -149.472 Base-Backbone interact. energy: -0.161 local terms energy: -156.469610 where: bonds (distance) C4'-P energy: -31.264 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 0.691 (S_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: 148 Temperature: 1.050000 Total energy: -541.177113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.177113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.489593 (E_RNA) where: Base-Base interactions energy: -398.417 where: short stacking energy: -154.278 Base-Backbone interact. energy: -1.300 local terms energy: -141.772104 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -46.474 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -537.826652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.826652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.492683 (E_RNA) where: Base-Base interactions energy: -388.527 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.006 local terms energy: -149.960029 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -536.013481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.013481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.307273 (E_RNA) where: Base-Base interactions energy: -396.325 where: short stacking energy: -154.749 Base-Backbone interact. energy: -0.103 local terms energy: -139.879603 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -48.447 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: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -525.133474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.133474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.615911 (E_RNA) where: Base-Base interactions energy: -373.388 where: short stacking energy: -146.636 Base-Backbone interact. energy: -0.005 local terms energy: -152.223210 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -512.983362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.983362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.656825 (E_RNA) where: Base-Base interactions energy: -377.056 where: short stacking energy: -147.081 Base-Backbone interact. energy: 1.908 local terms energy: -138.508367 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -518.060877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.060877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.659860 (E_RNA) where: Base-Base interactions energy: -369.541 where: short stacking energy: -140.317 Base-Backbone interact. energy: -0.320 local terms energy: -148.798345 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -506.282220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.282220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.978449 (E_RNA) where: Base-Base interactions energy: -361.352 where: short stacking energy: -135.251 Base-Backbone interact. energy: -0.006 local terms energy: -145.620418 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -573.382058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.382058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.644969 (E_RNA) where: Base-Base interactions energy: -410.424 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.028 local terms energy: -163.192714 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -49.216 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: 2, replica: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -564.754892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.754892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.404651 (E_RNA) where: Base-Base interactions energy: -402.422 where: short stacking energy: -159.181 Base-Backbone interact. energy: -0.289 local terms energy: -162.693142 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -30.240 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -565.060516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.060516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.213111 (E_RNA) where: Base-Base interactions energy: -400.892 where: short stacking energy: -155.625 Base-Backbone interact. energy: -0.387 local terms energy: -163.933914 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -50.079 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: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -548.884913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.884913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.421807 (E_RNA) where: Base-Base interactions energy: -400.360 where: short stacking energy: -158.453 Base-Backbone interact. energy: -0.296 local terms energy: -148.765630 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -538.034064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.034064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.723409 (E_RNA) where: Base-Base interactions energy: -384.417 where: short stacking energy: -149.921 Base-Backbone interact. energy: -0.181 local terms energy: -154.125955 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -537.139367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.139367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.752467 (E_RNA) where: Base-Base interactions energy: -389.929 where: short stacking energy: -154.595 Base-Backbone interact. energy: -0.004 local terms energy: -147.819810 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.613 (S_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: 149 Temperature: 1.200000 Total energy: -523.067132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.067132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.157773 (E_RNA) where: Base-Base interactions energy: -385.529 where: short stacking energy: -146.203 Base-Backbone interact. energy: -0.029 local terms energy: -137.600555 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -43.714 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: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -518.921282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.921282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.990073 (E_RNA) where: Base-Base interactions energy: -370.972 where: short stacking energy: -148.131 Base-Backbone interact. energy: -0.063 local terms energy: -148.954373 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 1.069 (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: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -516.085020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.085020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.292356 (E_RNA) where: Base-Base interactions energy: -380.128 where: short stacking energy: -146.743 Base-Backbone interact. energy: -0.119 local terms energy: -136.045245 where: bonds (distance) C4'-P energy: -23.793 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -43.829 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: 149 Temperature: 1.350000 Total energy: -517.991950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.991950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.260210 (E_RNA) where: Base-Base interactions energy: -378.804 where: short stacking energy: -149.976 Base-Backbone interact. energy: -0.105 local terms energy: -139.350801 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -45.640 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: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -565.712000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.712000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.795636 (E_RNA) where: Base-Base interactions energy: -403.978 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.041 local terms energy: -161.776571 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -48.489 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: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -571.255010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.255010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.754198 (E_RNA) where: Base-Base interactions energy: -414.642 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.099 local terms energy: -157.013033 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -556.830282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.830282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.293458 (E_RNA) where: Base-Base interactions energy: -396.157 where: short stacking energy: -154.363 Base-Backbone interact. energy: -0.033 local terms energy: -161.102909 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -560.495746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.495746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.663198 (E_RNA) where: Base-Base interactions energy: -400.630 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.335 local terms energy: -159.698896 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -51.610 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -544.226104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.226104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.537982 (E_RNA) where: Base-Base interactions energy: -391.234 where: short stacking energy: -152.512 Base-Backbone interact. energy: -0.010 local terms energy: -153.294088 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -44.513 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: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -537.808371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.808371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.007303 (E_RNA) where: Base-Base interactions energy: -389.990 where: short stacking energy: -146.865 Base-Backbone interact. energy: -0.618 local terms energy: -147.399338 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -44.761 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: 150 Temperature: 1.200000 Total energy: -532.105826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.105826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.332969 (E_RNA) where: Base-Base interactions energy: -389.335 where: short stacking energy: -149.676 Base-Backbone interact. energy: -0.104 local terms energy: -142.893750 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -44.349 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: 8, replica: 8 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -514.351855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.351855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.768661 (E_RNA) where: Base-Base interactions energy: -376.557 where: short stacking energy: -146.037 Base-Backbone interact. energy: -0.123 local terms energy: -138.089290 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -27.978 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -40.586 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: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -513.331717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.331717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.463027 (E_RNA) where: Base-Base interactions energy: -367.590 where: short stacking energy: -136.852 Base-Backbone interact. energy: -0.168 local terms energy: -145.705569 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -45.668 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: 150 Temperature: 1.350000 Total energy: -512.218952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.218952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.495125 (E_RNA) where: Base-Base interactions energy: -376.502 where: short stacking energy: -150.500 Base-Backbone interact. energy: -0.444 local terms energy: -135.548801 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -567.947044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.947044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.237470 (E_RNA) where: Base-Base interactions energy: -401.630 where: short stacking energy: -155.584 Base-Backbone interact. energy: -0.022 local terms energy: -166.585265 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -26.432 tors. eta vs tors. theta energy: -48.008 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: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -568.512968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.512968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.723227 (E_RNA) where: Base-Base interactions energy: -405.988 where: short stacking energy: -161.775 Base-Backbone interact. energy: -0.036 local terms energy: -162.699160 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -558.719984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.719984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.925221 (E_RNA) where: Base-Base interactions energy: -401.126 where: short stacking energy: -155.447 Base-Backbone interact. energy: -0.014 local terms energy: -157.785968 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -48.180 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: 151 Temperature: 1.050000 Total energy: -549.517385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.517385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.735734 (E_RNA) where: Base-Base interactions energy: -397.285 where: short stacking energy: -156.681 Base-Backbone interact. energy: 0.474 local terms energy: -152.924531 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -45.261 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: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -554.007897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.007897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.183470 (E_RNA) where: Base-Base interactions energy: -397.444 where: short stacking energy: -157.698 Base-Backbone interact. energy: -0.169 local terms energy: -156.571299 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -537.566144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.566144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.993206 (E_RNA) where: Base-Base interactions energy: -386.477 where: short stacking energy: -147.634 Base-Backbone interact. energy: -0.024 local terms energy: -151.492255 where: bonds (distance) C4'-P energy: -24.945 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -47.323 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: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -531.090736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.090736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.578511 (E_RNA) where: Base-Base interactions energy: -376.050 where: short stacking energy: -144.059 Base-Backbone interact. energy: -0.017 local terms energy: -155.510655 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -520.944449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.944449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.572261 (E_RNA) where: Base-Base interactions energy: -367.051 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.886 local terms energy: -153.635094 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -527.680199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.680199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.046477 (E_RNA) where: Base-Base interactions energy: -385.817 where: short stacking energy: -155.865 Base-Backbone interact. energy: 3.116 local terms energy: -145.345184 where: bonds (distance) C4'-P energy: -15.023 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -508.406418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.406418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.675179 (E_RNA) where: Base-Base interactions energy: -366.995 where: short stacking energy: -145.029 Base-Backbone interact. energy: -0.095 local terms energy: -141.585441 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -49.722 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: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -578.261719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.261719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.478346 (E_RNA) where: Base-Base interactions energy: -412.417 where: short stacking energy: -164.430 Base-Backbone interact. energy: -0.084 local terms energy: -165.976994 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -565.227468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.227468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.437974 (E_RNA) where: Base-Base interactions energy: -404.254 where: short stacking energy: -163.207 Base-Backbone interact. energy: -0.142 local terms energy: -161.042180 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -557.612767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.612767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.704735 (E_RNA) where: Base-Base interactions energy: -403.505 where: short stacking energy: -161.134 Base-Backbone interact. energy: -0.004 local terms energy: -154.196081 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -35.140 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -49.253 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: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -549.592109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.592109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.802331 (E_RNA) where: Base-Base interactions energy: -386.962 where: short stacking energy: -156.713 Base-Backbone interact. energy: -0.002 local terms energy: -162.838958 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -49.455 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: 6 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -546.317004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.317004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.759912 (E_RNA) where: Base-Base interactions energy: -394.299 where: short stacking energy: -150.792 Base-Backbone interact. energy: -0.159 local terms energy: -152.301946 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -45.489 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: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -546.525852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.525852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.623869 (E_RNA) where: Base-Base interactions energy: -391.022 where: short stacking energy: -154.881 Base-Backbone interact. energy: -0.012 local terms energy: -155.589877 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -24.343 tors. eta vs tors. theta energy: -47.986 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: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -529.627749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.627749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.832165 (E_RNA) where: Base-Base interactions energy: -377.395 where: short stacking energy: -149.033 Base-Backbone interact. energy: 0.185 local terms energy: -153.622309 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -47.462 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -521.849072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.849072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.289024 (E_RNA) where: Base-Base interactions energy: -375.074 where: short stacking energy: -137.552 Base-Backbone interact. energy: -0.162 local terms energy: -147.053701 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -41.432 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: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -518.180160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.180160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.460167 (E_RNA) where: Base-Base interactions energy: -380.795 where: short stacking energy: -148.587 Base-Backbone interact. energy: -0.021 local terms energy: -137.643926 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -44.993 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -505.989329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.989329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.474985 (E_RNA) where: Base-Base interactions energy: -363.587 where: short stacking energy: -137.671 Base-Backbone interact. energy: -0.423 local terms energy: -142.464984 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -42.083 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: 153 Temperature: 0.900000 Total energy: -572.817537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.817537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.048562 (E_RNA) where: Base-Base interactions energy: -410.288 where: short stacking energy: -161.700 Base-Backbone interact. energy: -0.069 local terms energy: -162.692224 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -564.561028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.561028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.722736 (E_RNA) where: Base-Base interactions energy: -404.670 where: short stacking energy: -160.355 Base-Backbone interact. energy: 0.057 local terms energy: -160.109961 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -48.536 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: 1 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -556.004903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.004903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.549149 (E_RNA) where: Base-Base interactions energy: -394.314 where: short stacking energy: -153.032 Base-Backbone interact. energy: -0.022 local terms energy: -162.212402 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -560.707581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.707581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.110151 (E_RNA) where: Base-Base interactions energy: -407.528 where: short stacking energy: -159.890 Base-Backbone interact. energy: -0.298 local terms energy: -153.284525 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -46.731 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: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -537.353758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.353758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.685459 (E_RNA) where: Base-Base interactions energy: -381.736 where: short stacking energy: -149.937 Base-Backbone interact. energy: -0.117 local terms energy: -155.832773 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -45.389 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: 6, replica: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -539.977140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.977140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.493062 (E_RNA) where: Base-Base interactions energy: -388.510 where: short stacking energy: -152.085 Base-Backbone interact. energy: -0.008 local terms energy: -151.974985 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -535.785941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.785941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.166800 (E_RNA) where: Base-Base interactions energy: -396.323 where: short stacking energy: -154.171 Base-Backbone interact. energy: 1.874 local terms energy: -141.717281 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -43.596 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -516.602955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.602955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.348838 (E_RNA) where: Base-Base interactions energy: -370.777 where: short stacking energy: -136.801 Base-Backbone interact. energy: -0.724 local terms energy: -145.847111 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -47.920 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: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -520.345816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.345816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.489937 (E_RNA) where: Base-Base interactions energy: -380.579 where: short stacking energy: -146.077 Base-Backbone interact. energy: -0.060 local terms energy: -139.850527 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -47.632 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: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -511.482650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.482650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.060717 (E_RNA) where: Base-Base interactions energy: -360.320 where: short stacking energy: -140.040 Base-Backbone interact. energy: -0.272 local terms energy: -151.468781 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -45.008 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -575.679975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.679975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.888792 (E_RNA) where: Base-Base interactions energy: -409.166 where: short stacking energy: -158.496 Base-Backbone interact. energy: -0.157 local terms energy: -166.565361 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -26.564 tors. eta vs tors. theta energy: -49.394 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: 154 Temperature: 0.950000 Total energy: -565.996904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.996904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.207865 (E_RNA) where: Base-Base interactions energy: -404.536 where: short stacking energy: -162.624 Base-Backbone interact. energy: 1.025 local terms energy: -162.696186 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -35.944 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -553.877908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.877908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.152818 (E_RNA) where: Base-Base interactions energy: -396.794 where: short stacking energy: -151.347 Base-Backbone interact. energy: -0.095 local terms energy: -157.263743 where: bonds (distance) C4'-P energy: -31.705 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -44.860 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: 4, replica: 6 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -557.410106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.410106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.512987 (E_RNA) where: Base-Base interactions energy: -402.349 where: short stacking energy: -157.906 Base-Backbone interact. energy: -0.026 local terms energy: -155.138028 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -50.487 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: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -541.693893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.693893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.025406 (E_RNA) where: Base-Base interactions energy: -387.177 where: short stacking energy: -153.239 Base-Backbone interact. energy: -0.458 local terms energy: -154.390131 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -43.771 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: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -539.308827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.308827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.559672 (E_RNA) where: Base-Base interactions energy: -396.562 where: short stacking energy: -149.160 Base-Backbone interact. energy: -0.106 local terms energy: -142.892057 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -44.026 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -529.974208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.974208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.414608 (E_RNA) where: Base-Base interactions energy: -385.849 where: short stacking energy: -153.733 Base-Backbone interact. energy: -0.091 local terms energy: -144.474129 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -48.753 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: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -521.025029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.025029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.748897 (E_RNA) where: Base-Base interactions energy: -365.079 where: short stacking energy: -140.966 Base-Backbone interact. energy: -0.006 local terms energy: -156.663122 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -514.507206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.507206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.657994 (E_RNA) where: Base-Base interactions energy: -369.632 where: short stacking energy: -135.114 Base-Backbone interact. energy: -0.006 local terms energy: -145.019814 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -45.505 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: 154 Temperature: 1.350000 Total energy: -501.770899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.770899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.289592 (E_RNA) where: Base-Base interactions energy: -367.393 where: short stacking energy: -146.481 Base-Backbone interact. energy: -0.047 local terms energy: -134.849286 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -568.414492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.414492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.638808 (E_RNA) where: Base-Base interactions energy: -413.536 where: short stacking energy: -162.993 Base-Backbone interact. energy: -0.078 local terms energy: -155.025074 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -32.069 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -47.178 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: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -560.045517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.045517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.098785 (E_RNA) where: Base-Base interactions energy: -406.205 where: short stacking energy: -154.381 Base-Backbone interact. energy: 1.433 local terms energy: -155.326592 where: bonds (distance) C4'-P energy: -30.886 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -45.701 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: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -552.715761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.715761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.101965 (E_RNA) where: Base-Base interactions energy: -396.476 where: short stacking energy: -161.258 Base-Backbone interact. energy: -0.167 local terms energy: -156.458675 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -48.381 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: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -547.700626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.700626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.544637 (E_RNA) where: Base-Base interactions energy: -385.871 where: short stacking energy: -156.282 Base-Backbone interact. energy: -0.006 local terms energy: -162.667886 where: bonds (distance) C4'-P energy: -31.819 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -31.075 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -46.436 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -542.337907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.337907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.745028 (E_RNA) where: Base-Base interactions energy: -389.203 where: short stacking energy: -149.664 Base-Backbone interact. energy: 0.373 local terms energy: -153.915060 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -46.647 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -541.352255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.352255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.881229 (E_RNA) where: Base-Base interactions energy: -398.329 where: short stacking energy: -155.136 Base-Backbone interact. energy: 0.232 local terms energy: -143.784551 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: 0.529 (S_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: 155 Temperature: 1.200000 Total energy: -523.244402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.244402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.638694 (E_RNA) where: Base-Base interactions energy: -388.933 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.177 local terms energy: -134.529097 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -522.871192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.871192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.515567 (E_RNA) where: Base-Base interactions energy: -378.524 where: short stacking energy: -145.952 Base-Backbone interact. energy: -0.245 local terms energy: -144.746985 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -524.189350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.189350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.186241 (E_RNA) where: Base-Base interactions energy: -374.949 where: short stacking energy: -146.245 Base-Backbone interact. energy: -0.003 local terms energy: -150.234212 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 0.997 (S_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: 155 Temperature: 1.350000 Total energy: -514.052259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.052259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.274211 (E_RNA) where: Base-Base interactions energy: -383.378 where: short stacking energy: -147.138 Base-Backbone interact. energy: -0.197 local terms energy: -130.698953 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -42.264 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: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -580.110322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.110322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.331360 (E_RNA) where: Base-Base interactions energy: -412.441 where: short stacking energy: -161.179 Base-Backbone interact. energy: 0.134 local terms energy: -168.024130 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -49.530 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: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -568.446482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.446482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.527774 (E_RNA) where: Base-Base interactions energy: -413.842 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.034 local terms energy: -154.651399 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -49.486 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: 156 Temperature: 1.000000 Total energy: -552.700352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.700352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.791750 (E_RNA) where: Base-Base interactions energy: -400.236 where: short stacking energy: -153.884 Base-Backbone interact. energy: -0.156 local terms energy: -152.400395 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -49.293 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: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -546.868738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.868738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.105873 (E_RNA) where: Base-Base interactions energy: -394.121 where: short stacking energy: -153.135 Base-Backbone interact. energy: -0.004 local terms energy: -152.981148 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -47.922 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: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -546.275112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.275112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.356728 (E_RNA) where: Base-Base interactions energy: -393.832 where: short stacking energy: -152.311 Base-Backbone interact. energy: -0.009 local terms energy: -152.516411 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -48.602 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: 6 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -544.496466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.496466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.785213 (E_RNA) where: Base-Base interactions energy: -390.276 where: short stacking energy: -150.366 Base-Backbone interact. energy: -0.667 local terms energy: -153.842148 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -46.057 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: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -533.153553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.153553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.590598 (E_RNA) where: Base-Base interactions energy: -387.981 where: short stacking energy: -153.308 Base-Backbone interact. energy: -0.108 local terms energy: -145.501265 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -516.690350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.690350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.973470 (E_RNA) where: Base-Base interactions energy: -368.969 where: short stacking energy: -151.578 Base-Backbone interact. energy: -0.619 local terms energy: -147.385616 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -45.322 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: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -511.399386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.399386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.153643 (E_RNA) where: Base-Base interactions energy: -376.897 where: short stacking energy: -146.949 Base-Backbone interact. energy: -0.437 local terms energy: -134.819433 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -507.358445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.358445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.781148 (E_RNA) where: Base-Base interactions energy: -372.938 where: short stacking energy: -148.076 Base-Backbone interact. energy: -0.112 local terms energy: -134.731115 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -571.853980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.853980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.949313 (E_RNA) where: Base-Base interactions energy: -411.342 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.118 local terms energy: -160.489622 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -46.911 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: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -568.261597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.261597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.486547 (E_RNA) where: Base-Base interactions energy: -401.757 where: short stacking energy: -157.097 Base-Backbone interact. energy: -0.074 local terms energy: -166.655894 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -553.055411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.055411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.362739 (E_RNA) where: Base-Base interactions energy: -398.615 where: short stacking energy: -152.669 Base-Backbone interact. energy: 0.431 local terms energy: -155.179013 where: bonds (distance) C4'-P energy: -27.148 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -45.745 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: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -557.646180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.646180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.117580 (E_RNA) where: Base-Base interactions energy: -406.245 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.103 local terms energy: -151.769429 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -545.624805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.624805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.836592 (E_RNA) where: Base-Base interactions energy: -392.925 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.015 local terms energy: -152.896474 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -48.305 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: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -531.485883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.485883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.813488 (E_RNA) where: Base-Base interactions energy: -389.351 where: short stacking energy: -148.633 Base-Backbone interact. energy: -0.920 local terms energy: -141.542474 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -43.822 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: 7, replica: 6 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -528.630214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.630214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.872713 (E_RNA) where: Base-Base interactions energy: -389.705 where: short stacking energy: -151.574 Base-Backbone interact. energy: -0.012 local terms energy: -139.156201 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -47.418 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: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -528.493069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.493069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.782074 (E_RNA) where: Base-Base interactions energy: -386.008 where: short stacking energy: -149.473 Base-Backbone interact. energy: -0.011 local terms energy: -142.762847 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -44.984 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: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -520.714757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.714757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.349577 (E_RNA) where: Base-Base interactions energy: -387.999 where: short stacking energy: -150.574 Base-Backbone interact. energy: -0.267 local terms energy: -133.083741 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -43.488 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -507.700807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.700807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.844662 (E_RNA) where: Base-Base interactions energy: -369.476 where: short stacking energy: -137.909 Base-Backbone interact. energy: -0.209 local terms energy: -138.159322 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -44.019 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: 158 Temperature: 0.900000 Total energy: -577.473813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.473813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.572174 (E_RNA) where: Base-Base interactions energy: -415.362 where: short stacking energy: -162.592 Base-Backbone interact. energy: -0.282 local terms energy: -161.928071 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -47.898 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: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -566.438809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.438809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.519670 (E_RNA) where: Base-Base interactions energy: -400.783 where: short stacking energy: -157.454 Base-Backbone interact. energy: -0.105 local terms energy: -165.631501 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -50.604 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: 3 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -552.620259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.620259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.960677 (E_RNA) where: Base-Base interactions energy: -401.894 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.911 local terms energy: -150.155833 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -546.346693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.346693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.773062 (E_RNA) where: Base-Base interactions energy: -393.463 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.048 local terms energy: -153.261709 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -47.326 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: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -542.974600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.974600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.006373 (E_RNA) where: Base-Base interactions energy: -391.814 where: short stacking energy: -152.288 Base-Backbone interact. energy: -0.069 local terms energy: -151.123573 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -44.671 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: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -537.480653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.480653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.073605 (E_RNA) where: Base-Base interactions energy: -393.160 where: short stacking energy: -151.493 Base-Backbone interact. energy: -0.001 local terms energy: -144.912694 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.593 (S_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: 158 Temperature: 1.200000 Total energy: -525.802504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.802504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.511168 (E_RNA) where: Base-Base interactions energy: -379.442 where: short stacking energy: -149.142 Base-Backbone interact. energy: -0.101 local terms energy: -146.968017 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -523.077877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.077877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.334904 (E_RNA) where: Base-Base interactions energy: -380.097 where: short stacking energy: -146.224 Base-Backbone interact. energy: 2.311 local terms energy: -145.548745 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -44.146 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: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -519.537415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.537415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.821548 (E_RNA) where: Base-Base interactions energy: -371.573 where: short stacking energy: -142.442 Base-Backbone interact. energy: -0.094 local terms energy: -148.154734 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -46.757 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: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -516.965873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.965873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.116214 (E_RNA) where: Base-Base interactions energy: -392.321 where: short stacking energy: -151.643 Base-Backbone interact. energy: -0.020 local terms energy: -124.775351 where: bonds (distance) C4'-P energy: -12.842 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -47.645 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: 5 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -569.196320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.196320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.237438 (E_RNA) where: Base-Base interactions energy: -408.252 where: short stacking energy: -161.584 Base-Backbone interact. energy: -0.220 local terms energy: -160.765891 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -49.351 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: 159 Temperature: 0.950000 Total energy: -562.395456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.395456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.453535 (E_RNA) where: Base-Base interactions energy: -405.310 where: short stacking energy: -155.934 Base-Backbone interact. energy: -0.059 local terms energy: -157.085002 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -45.871 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: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -560.163816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.163816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.372439 (E_RNA) where: Base-Base interactions energy: -405.516 where: short stacking energy: -160.171 Base-Backbone interact. energy: 0.595 local terms energy: -155.451392 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -554.700832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.700832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.936136 (E_RNA) where: Base-Base interactions energy: -406.259 where: short stacking energy: -157.235 Base-Backbone interact. energy: -0.084 local terms energy: -148.593727 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -47.640 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: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -546.892707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.892707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.952848 (E_RNA) where: Base-Base interactions energy: -401.698 where: short stacking energy: -156.139 Base-Backbone interact. energy: -0.020 local terms energy: -145.234737 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -48.577 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: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -526.691295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.691295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.036882 (E_RNA) where: Base-Base interactions energy: -380.401 where: short stacking energy: -145.923 Base-Backbone interact. energy: -0.515 local terms energy: -146.121032 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -539.538598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.538598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.696928 (E_RNA) where: Base-Base interactions energy: -389.418 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.001 local terms energy: -150.277867 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -46.165 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: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -527.873893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.873893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.452438 (E_RNA) where: Base-Base interactions energy: -381.582 where: short stacking energy: -148.697 Base-Backbone interact. energy: 2.065 local terms energy: -148.935550 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -45.502 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -513.321421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.321421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.704923 (E_RNA) where: Base-Base interactions energy: -371.638 where: short stacking energy: -142.632 Base-Backbone interact. energy: -0.284 local terms energy: -141.783339 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -45.206 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: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -512.403617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.403617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.545220 (E_RNA) where: Base-Base interactions energy: -371.202 where: short stacking energy: -147.272 Base-Backbone interact. energy: -0.572 local terms energy: -140.771218 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -45.221 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: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -572.027673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.027673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.545641 (E_RNA) where: Base-Base interactions energy: -400.816 where: short stacking energy: -158.962 Base-Backbone interact. energy: -0.013 local terms energy: -171.716283 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -48.711 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: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -567.123412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.123412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.351776 (E_RNA) where: Base-Base interactions energy: -411.444 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.001 local terms energy: -155.907241 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -50.325 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: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -560.774333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.774333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.869438 (E_RNA) where: Base-Base interactions energy: -401.380 where: short stacking energy: -156.681 Base-Backbone interact. energy: -0.037 local terms energy: -159.451693 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -48.793 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: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -551.978999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.978999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.253718 (E_RNA) where: Base-Base interactions energy: -397.349 where: short stacking energy: -153.925 Base-Backbone interact. energy: -0.042 local terms energy: -154.863179 where: bonds (distance) C4'-P energy: -26.614 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -48.237 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: 1 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -543.112139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.112139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.426223 (E_RNA) where: Base-Base interactions energy: -388.228 where: short stacking energy: -150.041 Base-Backbone interact. energy: -0.787 local terms energy: -154.411139 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -26.507 tors. eta vs tors. theta energy: -48.454 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: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -547.022994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.022994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.394306 (E_RNA) where: Base-Base interactions energy: -390.492 where: short stacking energy: -148.709 Base-Backbone interact. energy: -0.073 local terms energy: -156.829553 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -520.639383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.639383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.904609 (E_RNA) where: Base-Base interactions energy: -378.419 where: short stacking energy: -152.107 Base-Backbone interact. energy: -0.118 local terms energy: -142.367315 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -48.404 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: 160 Temperature: 1.250000 Total energy: -529.235357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.235357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.426396 (E_RNA) where: Base-Base interactions energy: -378.415 where: short stacking energy: -149.135 Base-Backbone interact. energy: -0.002 local terms energy: -151.010065 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -47.357 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: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -517.447636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.447636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.078236 (E_RNA) where: Base-Base interactions energy: -366.166 where: short stacking energy: -140.586 Base-Backbone interact. energy: -0.056 local terms energy: -151.856320 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -501.759375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.759375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.477767 (E_RNA) where: Base-Base interactions energy: -358.539 where: short stacking energy: -136.524 Base-Backbone interact. energy: -0.171 local terms energy: -143.768017 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -570.759960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.759960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.161738 (E_RNA) where: Base-Base interactions energy: -404.985 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.052 local terms energy: -166.124409 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -49.841 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: 2, replica: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -570.734833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.734833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.104520 (E_RNA) where: Base-Base interactions energy: -409.628 where: short stacking energy: -160.494 Base-Backbone interact. energy: -0.000 local terms energy: -161.476492 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -46.683 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: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -563.080265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.080265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.212573 (E_RNA) where: Base-Base interactions energy: -400.192 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.011 local terms energy: -163.008828 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -36.247 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -48.436 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: 9 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -545.560914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.560914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.588782 (E_RNA) where: Base-Base interactions energy: -402.940 where: short stacking energy: -152.628 Base-Backbone interact. energy: 0.216 local terms energy: -142.865553 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -43.058 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: 161 Temperature: 1.100000 Total energy: -543.981158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.981158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.216196 (E_RNA) where: Base-Base interactions energy: -392.221 where: short stacking energy: -155.658 Base-Backbone interact. energy: -0.025 local terms energy: -151.971148 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -44.530 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: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -539.907177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.907177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.258608 (E_RNA) where: Base-Base interactions energy: -393.446 where: short stacking energy: -154.887 Base-Backbone interact. energy: -0.167 local terms energy: -146.645918 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -46.257 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: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -526.482039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.482039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.961183 (E_RNA) where: Base-Base interactions energy: -383.374 where: short stacking energy: -148.511 Base-Backbone interact. energy: -0.472 local terms energy: -143.115394 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -46.140 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: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -524.443542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.443542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.989816 (E_RNA) where: Base-Base interactions energy: -386.061 where: short stacking energy: -150.502 Base-Backbone interact. energy: -0.088 local terms energy: -138.840818 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 0.546 (S_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: 161 Temperature: 1.300000 Total energy: -519.319820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.319820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.188233 (E_RNA) where: Base-Base interactions energy: -378.669 where: short stacking energy: -147.369 Base-Backbone interact. energy: -0.003 local terms energy: -141.515950 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -528.506754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.506754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.033866 (E_RNA) where: Base-Base interactions energy: -377.580 where: short stacking energy: -139.622 Base-Backbone interact. energy: -0.072 local terms energy: -151.381407 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -44.355 Dist. restrs. and SS energy: 0.527 (S_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: 162 Temperature: 0.900000 Total energy: -573.128960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.128960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.427992 (E_RNA) where: Base-Base interactions energy: -404.283 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.003 local terms energy: -169.141573 where: bonds (distance) C4'-P energy: -33.753 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -563.240352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.240352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.579490 (E_RNA) where: Base-Base interactions energy: -401.019 where: short stacking energy: -152.195 Base-Backbone interact. energy: -1.028 local terms energy: -161.532711 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -557.327325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.327325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.869364 (E_RNA) where: Base-Base interactions energy: -400.442 where: short stacking energy: -159.459 Base-Backbone interact. energy: -0.158 local terms energy: -157.269785 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -542.512576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.512576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.832635 (E_RNA) where: Base-Base interactions energy: -391.126 where: short stacking energy: -148.508 Base-Backbone interact. energy: 0.380 local terms energy: -152.087089 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -47.281 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: 162 Temperature: 1.100000 Total energy: -547.981896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.981896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.060881 (E_RNA) where: Base-Base interactions energy: -393.193 where: short stacking energy: -158.073 Base-Backbone interact. energy: 1.563 local terms energy: -156.430822 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -525.580136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.580136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.808196 (E_RNA) where: Base-Base interactions energy: -377.465 where: short stacking energy: -140.106 Base-Backbone interact. energy: -0.527 local terms energy: -147.816374 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -532.196533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.196533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.438235 (E_RNA) where: Base-Base interactions energy: -384.353 where: short stacking energy: -144.438 Base-Backbone interact. energy: -0.158 local terms energy: -147.927039 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -44.005 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -528.591022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.591022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.908017 (E_RNA) where: Base-Base interactions energy: -384.351 where: short stacking energy: -150.903 Base-Backbone interact. energy: -0.002 local terms energy: -144.555605 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -48.987 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: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -521.941511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.941511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.233691 (E_RNA) where: Base-Base interactions energy: -375.606 where: short stacking energy: -139.993 Base-Backbone interact. energy: -0.122 local terms energy: -146.505840 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -41.516 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: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -505.893585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.893585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.464731 (E_RNA) where: Base-Base interactions energy: -369.186 where: short stacking energy: -140.834 Base-Backbone interact. energy: -0.038 local terms energy: -137.240511 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -44.766 Dist. restrs. and SS energy: 0.571 (S_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: 163 Temperature: 0.900000 Total energy: -569.663916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.663916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.828100 (E_RNA) where: Base-Base interactions energy: -407.374 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.892 local terms energy: -161.562213 where: bonds (distance) C4'-P energy: -30.503 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -45.475 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: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -564.263999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.263999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.465086 (E_RNA) where: Base-Base interactions energy: -400.886 where: short stacking energy: -156.361 Base-Backbone interact. energy: -0.026 local terms energy: -163.553044 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -556.472854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.472854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.485418 (E_RNA) where: Base-Base interactions energy: -407.859 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.076 local terms energy: -149.551081 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -546.389600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.389600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.715597 (E_RNA) where: Base-Base interactions energy: -389.673 where: short stacking energy: -154.365 Base-Backbone interact. energy: -0.056 local terms energy: -156.986616 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -47.063 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: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -543.779950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.779950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.771568 (E_RNA) where: Base-Base interactions energy: -377.657 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.007 local terms energy: -167.107161 where: bonds (distance) C4'-P energy: -34.109 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -527.542735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.542735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.063103 (E_RNA) where: Base-Base interactions energy: -376.228 where: short stacking energy: -146.193 Base-Backbone interact. energy: -0.488 local terms energy: -151.347376 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -44.646 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -525.863068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.863068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.036386 (E_RNA) where: Base-Base interactions energy: -387.147 where: short stacking energy: -153.232 Base-Backbone interact. energy: -0.103 local terms energy: -138.786075 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -526.999005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.999005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.325900 (E_RNA) where: Base-Base interactions energy: -379.148 where: short stacking energy: -140.848 Base-Backbone interact. energy: -0.390 local terms energy: -147.788424 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -44.283 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -509.073274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.073274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.702344 (E_RNA) where: Base-Base interactions energy: -373.362 where: short stacking energy: -144.843 Base-Backbone interact. energy: -0.754 local terms energy: -135.586075 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -504.117214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.117214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.895292 (E_RNA) where: Base-Base interactions energy: -367.972 where: short stacking energy: -140.536 Base-Backbone interact. energy: -0.233 local terms energy: -136.690618 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -575.472681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.472681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.563007 (E_RNA) where: Base-Base interactions energy: -413.212 where: short stacking energy: -163.124 Base-Backbone interact. energy: -0.008 local terms energy: -162.343415 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -48.930 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: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -563.680585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.680585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.857812 (E_RNA) where: Base-Base interactions energy: -402.079 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.099 local terms energy: -161.679639 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -49.141 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: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -563.180647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.180647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.209804 (E_RNA) where: Base-Base interactions energy: -416.625 where: short stacking energy: -163.172 Base-Backbone interact. energy: -0.548 local terms energy: -146.036600 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -47.859 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: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -554.016896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.016896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.182045 (E_RNA) where: Base-Base interactions energy: -394.402 where: short stacking energy: -154.577 Base-Backbone interact. energy: -0.254 local terms energy: -159.526195 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -50.109 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: 6 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -541.456953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.456953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.663599 (E_RNA) where: Base-Base interactions energy: -396.183 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.064 local terms energy: -145.416283 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -525.007638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.007638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.144323 (E_RNA) where: Base-Base interactions energy: -389.898 where: short stacking energy: -150.714 Base-Backbone interact. energy: -0.273 local terms energy: -134.973756 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -46.529 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: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -528.337755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.337755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.128689 (E_RNA) where: Base-Base interactions energy: -381.143 where: short stacking energy: -150.043 Base-Backbone interact. energy: -0.101 local terms energy: -147.885245 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -533.320582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.320582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.550761 (E_RNA) where: Base-Base interactions energy: -387.233 where: short stacking energy: -152.917 Base-Backbone interact. energy: 0.265 local terms energy: -146.582839 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -47.029 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: 7 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -514.411292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.411292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.851376 (E_RNA) where: Base-Base interactions energy: -369.898 where: short stacking energy: -144.719 Base-Backbone interact. energy: -0.022 local terms energy: -144.931333 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -45.731 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: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -492.786966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.786966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.186068 (E_RNA) where: Base-Base interactions energy: -352.045 where: short stacking energy: -140.642 Base-Backbone interact. energy: -0.316 local terms energy: -140.825255 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -573.870815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.870815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.960465 (E_RNA) where: Base-Base interactions energy: -414.117 where: short stacking energy: -157.615 Base-Backbone interact. energy: -0.197 local terms energy: -159.646057 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -46.921 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: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -567.933237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.933237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.061425 (E_RNA) where: Base-Base interactions energy: -412.206 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.183 local terms energy: -155.672822 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -35.160 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -550.018438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.018438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.296128 (E_RNA) where: Base-Base interactions energy: -394.560 where: short stacking energy: -154.756 Base-Backbone interact. energy: -0.008 local terms energy: -155.727460 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -551.488765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.488765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.691054 (E_RNA) where: Base-Base interactions energy: -400.897 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.058 local terms energy: -150.735597 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -551.311154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.311154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.570335 (E_RNA) where: Base-Base interactions energy: -392.730 where: short stacking energy: -155.727 Base-Backbone interact. energy: -0.287 local terms energy: -158.552539 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -47.669 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: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -531.434159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.434159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.923355 (E_RNA) where: Base-Base interactions energy: -374.432 where: short stacking energy: -147.848 Base-Backbone interact. energy: -0.022 local terms energy: -157.469379 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -537.909132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.909132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.031832 (E_RNA) where: Base-Base interactions energy: -387.838 where: short stacking energy: -152.356 Base-Backbone interact. energy: -0.060 local terms energy: -150.133993 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -518.317707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.317707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.728507 (E_RNA) where: Base-Base interactions energy: -373.978 where: short stacking energy: -145.048 Base-Backbone interact. energy: -0.202 local terms energy: -144.548000 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -44.365 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -520.961334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.961334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.479741 (E_RNA) where: Base-Base interactions energy: -383.019 where: short stacking energy: -151.852 Base-Backbone interact. energy: -0.156 local terms energy: -138.304883 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -46.279 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: 10, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -504.392737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.392737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.866913 (E_RNA) where: Base-Base interactions energy: -368.770 where: short stacking energy: -146.849 Base-Backbone interact. energy: -0.010 local terms energy: -136.086787 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -570.447527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.447527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.755214 (E_RNA) where: Base-Base interactions energy: -411.594 where: short stacking energy: -164.153 Base-Backbone interact. energy: -0.049 local terms energy: -159.111801 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -48.733 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: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -563.982341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.982341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.092313 (E_RNA) where: Base-Base interactions energy: -404.822 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.005 local terms energy: -159.265397 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -561.401671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.401671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.621371 (E_RNA) where: Base-Base interactions energy: -404.495 where: short stacking energy: -154.531 Base-Backbone interact. energy: -0.978 local terms energy: -156.148853 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -550.490591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.490591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.544157 (E_RNA) where: Base-Base interactions energy: -399.370 where: short stacking energy: -151.741 Base-Backbone interact. energy: -0.866 local terms energy: -150.308562 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -21.746 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -540.333244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.333244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.803029 (E_RNA) where: Base-Base interactions energy: -394.460 where: short stacking energy: -163.779 Base-Backbone interact. energy: 0.434 local terms energy: -146.776166 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -46.421 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: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -534.550449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.550449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.017205 (E_RNA) where: Base-Base interactions energy: -388.508 where: short stacking energy: -152.986 Base-Backbone interact. energy: -0.234 local terms energy: -146.274912 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -43.012 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: 7, replica: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -531.129271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.129271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.239428 (E_RNA) where: Base-Base interactions energy: -389.290 where: short stacking energy: -155.668 Base-Backbone interact. energy: 0.191 local terms energy: -142.139946 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -43.032 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: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -549.186310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.186310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.336008 (E_RNA) where: Base-Base interactions energy: -395.937 where: short stacking energy: -153.831 Base-Backbone interact. energy: 0.491 local terms energy: -153.889420 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -46.459 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: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -504.401999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.401999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.883503 (E_RNA) where: Base-Base interactions energy: -366.114 where: short stacking energy: -140.823 Base-Backbone interact. energy: -0.462 local terms energy: -138.307446 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -42.088 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -505.184773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.184773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.842302 (E_RNA) where: Base-Base interactions energy: -369.338 where: short stacking energy: -137.791 Base-Backbone interact. energy: -0.005 local terms energy: -136.499441 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.658 (S_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: 167 Temperature: 0.900000 Total energy: -569.525840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.525840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.609739 (E_RNA) where: Base-Base interactions energy: -405.455 where: short stacking energy: -158.698 Base-Backbone interact. energy: -0.117 local terms energy: -164.037063 where: bonds (distance) C4'-P energy: -29.255 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -47.767 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: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -564.634948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.634948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.788582 (E_RNA) where: Base-Base interactions energy: -415.487 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.001 local terms energy: -149.301121 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -46.505 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: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -552.113490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.113490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.772177 (E_RNA) where: Base-Base interactions energy: -390.338 where: short stacking energy: -153.968 Base-Backbone interact. energy: -0.331 local terms energy: -162.103406 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -548.497819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.497819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.608622 (E_RNA) where: Base-Base interactions energy: -395.776 where: short stacking energy: -145.879 Base-Backbone interact. energy: -0.259 local terms energy: -152.574174 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -42.815 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: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -542.648095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.648095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.287425 (E_RNA) where: Base-Base interactions energy: -389.884 where: short stacking energy: -155.156 Base-Backbone interact. energy: -0.023 local terms energy: -153.380285 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -45.319 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: 6, replica: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -544.733638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.733638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.122622 (E_RNA) where: Base-Base interactions energy: -393.961 where: short stacking energy: -152.380 Base-Backbone interact. energy: -0.098 local terms energy: -151.063933 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -48.728 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: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -528.365811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.365811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.971385 (E_RNA) where: Base-Base interactions energy: -376.431 where: short stacking energy: -147.560 Base-Backbone interact. energy: -0.523 local terms energy: -152.017447 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -44.533 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -522.800169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.800169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.917016 (E_RNA) where: Base-Base interactions energy: -387.424 where: short stacking energy: -147.758 Base-Backbone interact. energy: -0.114 local terms energy: -135.379046 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -41.113 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: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -511.279366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.279366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.846557 (E_RNA) where: Base-Base interactions energy: -375.627 where: short stacking energy: -143.459 Base-Backbone interact. energy: -0.589 local terms energy: -135.630789 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -41.919 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -505.499499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.499499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.693276 (E_RNA) where: Base-Base interactions energy: -366.623 where: short stacking energy: -142.405 Base-Backbone interact. energy: -0.039 local terms energy: -139.031186 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -45.506 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: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -568.610371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.610371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.693933 (E_RNA) where: Base-Base interactions energy: -408.683 where: short stacking energy: -157.678 Base-Backbone interact. energy: -0.162 local terms energy: -159.848731 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -48.093 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: 10 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -564.913804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.913804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.361245 (E_RNA) where: Base-Base interactions energy: -404.865 where: short stacking energy: -158.519 Base-Backbone interact. energy: -0.098 local terms energy: -160.397990 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -46.418 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: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -555.242417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.242417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.434489 (E_RNA) where: Base-Base interactions energy: -403.125 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.057 local terms energy: -152.252693 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -547.848483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.848483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.969884 (E_RNA) where: Base-Base interactions energy: -393.529 where: short stacking energy: -152.872 Base-Backbone interact. energy: -0.938 local terms energy: -153.503401 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -556.409035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.409035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.582203 (E_RNA) where: Base-Base interactions energy: -399.329 where: short stacking energy: -160.215 Base-Backbone interact. energy: -0.096 local terms energy: -157.156354 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -545.982747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.982747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.145439 (E_RNA) where: Base-Base interactions energy: -398.756 where: short stacking energy: -152.596 Base-Backbone interact. energy: -0.740 local terms energy: -146.648961 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -48.828 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: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -537.590701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.590701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.277786 (E_RNA) where: Base-Base interactions energy: -393.606 where: short stacking energy: -154.531 Base-Backbone interact. energy: -0.006 local terms energy: -144.666296 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -23.803 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -522.289625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.289625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.699240 (E_RNA) where: Base-Base interactions energy: -374.210 where: short stacking energy: -145.374 Base-Backbone interact. energy: -0.390 local terms energy: -148.098939 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -43.126 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: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -517.319835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.319835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.779088 (E_RNA) where: Base-Base interactions energy: -378.486 where: short stacking energy: -148.591 Base-Backbone interact. energy: -0.108 local terms energy: -139.185955 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -48.619 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: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -516.408898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.408898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.668000 (E_RNA) where: Base-Base interactions energy: -375.035 where: short stacking energy: -146.163 Base-Backbone interact. energy: -0.056 local terms energy: -141.577462 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -41.264 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: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -563.884862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.884862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.103478 (E_RNA) where: Base-Base interactions energy: -404.258 where: short stacking energy: -158.171 Base-Backbone interact. energy: -0.109 local terms energy: -159.736777 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -49.725 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: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -563.037586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.037586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.219473 (E_RNA) where: Base-Base interactions energy: -394.499 where: short stacking energy: -159.435 Base-Backbone interact. energy: -1.201 local terms energy: -167.519411 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -30.838 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -557.759349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.759349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.188938 (E_RNA) where: Base-Base interactions energy: -395.438 where: short stacking energy: -145.538 Base-Backbone interact. energy: -0.261 local terms energy: -162.489614 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -547.534213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.534213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.754471 (E_RNA) where: Base-Base interactions energy: -390.845 where: short stacking energy: -150.441 Base-Backbone interact. energy: -0.163 local terms energy: -156.746436 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -552.527097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.527097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.829722 (E_RNA) where: Base-Base interactions energy: -399.995 where: short stacking energy: -147.886 Base-Backbone interact. energy: -0.074 local terms energy: -152.760789 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -535.696180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.696180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.947963 (E_RNA) where: Base-Base interactions energy: -388.019 where: short stacking energy: -156.584 Base-Backbone interact. energy: -0.243 local terms energy: -147.685433 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -47.748 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: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -524.241019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.241019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.504812 (E_RNA) where: Base-Base interactions energy: -373.590 where: short stacking energy: -148.881 Base-Backbone interact. energy: -0.030 local terms energy: -150.884087 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -522.828498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.828498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.540216 (E_RNA) where: Base-Base interactions energy: -379.230 where: short stacking energy: -148.028 Base-Backbone interact. energy: 2.617 local terms energy: -146.926630 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -530.475628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.475628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.727113 (E_RNA) where: Base-Base interactions energy: -389.823 where: short stacking energy: -149.413 Base-Backbone interact. energy: -0.151 local terms energy: -140.752958 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -46.366 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: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -510.701873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.701873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.901446 (E_RNA) where: Base-Base interactions energy: -368.069 where: short stacking energy: -142.748 Base-Backbone interact. energy: -0.009 local terms energy: -142.822756 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -45.733 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: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -572.370831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.370831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.417568 (E_RNA) where: Base-Base interactions energy: -416.156 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.002 local terms energy: -156.259161 where: bonds (distance) C4'-P energy: -27.774 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -51.839 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: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -566.389223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.389223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.796389 (E_RNA) where: Base-Base interactions energy: -406.070 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.022 local terms energy: -160.704367 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -549.370277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.370277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.578691 (E_RNA) where: Base-Base interactions energy: -401.492 where: short stacking energy: -155.303 Base-Backbone interact. energy: -0.006 local terms energy: -148.080123 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -547.731382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.731382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.947611 (E_RNA) where: Base-Base interactions energy: -391.428 where: short stacking energy: -152.797 Base-Backbone interact. energy: -0.004 local terms energy: -156.516147 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -28.218 tors. eta vs tors. theta energy: -49.904 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: 5, replica: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -550.527702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.527702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.723938 (E_RNA) where: Base-Base interactions energy: -393.880 where: short stacking energy: -155.666 Base-Backbone interact. energy: -0.961 local terms energy: -155.882871 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -48.775 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: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -532.290985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.290985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.662410 (E_RNA) where: Base-Base interactions energy: -394.233 where: short stacking energy: -148.382 Base-Backbone interact. energy: -0.097 local terms energy: -138.333131 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -541.996626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.996626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.387439 (E_RNA) where: Base-Base interactions energy: -392.347 where: short stacking energy: -150.274 Base-Backbone interact. energy: -0.208 local terms energy: -149.832801 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -529.425181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.425181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.525733 (E_RNA) where: Base-Base interactions energy: -382.996 where: short stacking energy: -144.163 Base-Backbone interact. energy: -0.619 local terms energy: -145.910565 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -42.619 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: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -510.566584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.566584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.960138 (E_RNA) where: Base-Base interactions energy: -362.541 where: short stacking energy: -139.677 Base-Backbone interact. energy: -0.054 local terms energy: -148.365593 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -504.107095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.107095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.339802 (E_RNA) where: Base-Base interactions energy: -371.095 where: short stacking energy: -139.952 Base-Backbone interact. energy: -0.054 local terms energy: -133.191280 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -26.752 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -45.604 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: 171 Temperature: 0.900000 Total energy: -574.423796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.423796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.508424 (E_RNA) where: Base-Base interactions energy: -406.688 where: short stacking energy: -157.249 Base-Backbone interact. energy: -1.183 local terms energy: -166.637527 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -48.185 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: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -570.780576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.780576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.901877 (E_RNA) where: Base-Base interactions energy: -410.952 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.052 local terms energy: -159.898461 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -48.978 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: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -560.682821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.682821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.831120 (E_RNA) where: Base-Base interactions energy: -397.448 where: short stacking energy: -152.200 Base-Backbone interact. energy: -0.089 local terms energy: -163.294574 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -45.334 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: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -542.844632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.844632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.981921 (E_RNA) where: Base-Base interactions energy: -390.103 where: short stacking energy: -148.220 Base-Backbone interact. energy: 1.849 local terms energy: -154.727534 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -46.032 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: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -541.663606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.663606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.769700 (E_RNA) where: Base-Base interactions energy: -400.256 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.004 local terms energy: -141.509654 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -44.835 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: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -535.107737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.107737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.653413 (E_RNA) where: Base-Base interactions energy: -378.808 where: short stacking energy: -154.184 Base-Backbone interact. energy: -0.332 local terms energy: -156.514051 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -49.379 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -526.098010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.098010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.559447 (E_RNA) where: Base-Base interactions energy: -384.730 where: short stacking energy: -147.079 Base-Backbone interact. energy: -0.265 local terms energy: -141.564756 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -48.241 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -517.496077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.496077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.748033 (E_RNA) where: Base-Base interactions energy: -372.690 where: short stacking energy: -140.316 Base-Backbone interact. energy: -0.055 local terms energy: -145.003036 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -25.087 tors. eta vs tors. theta energy: -41.339 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: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -521.984534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.984534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.352500 (E_RNA) where: Base-Base interactions energy: -375.840 where: short stacking energy: -150.897 Base-Backbone interact. energy: -0.157 local terms energy: -146.355972 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -47.827 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: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -503.599440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.599440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.886667 (E_RNA) where: Base-Base interactions energy: -358.953 where: short stacking energy: -143.751 Base-Backbone interact. energy: -0.489 local terms energy: -144.445545 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -48.446 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: 172 Temperature: 0.900000 Total energy: -574.395677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.395677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.439680 (E_RNA) where: Base-Base interactions energy: -399.746 where: short stacking energy: -158.444 Base-Backbone interact. energy: -0.020 local terms energy: -174.673538 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -29.513 tors. eta vs tors. theta energy: -48.773 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: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -560.680423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.680423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.039737 (E_RNA) where: Base-Base interactions energy: -397.945 where: short stacking energy: -155.063 Base-Backbone interact. energy: -0.002 local terms energy: -163.092821 where: bonds (distance) C4'-P energy: -30.675 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -49.490 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: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -557.275061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.275061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.630368 (E_RNA) where: Base-Base interactions energy: -394.229 where: short stacking energy: -147.276 Base-Backbone interact. energy: -0.428 local terms energy: -162.972871 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -47.413 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: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -553.752655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.752655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.944600 (E_RNA) where: Base-Base interactions energy: -394.249 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.010 local terms energy: -159.685500 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -47.197 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: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -546.993592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.993592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.042687 (E_RNA) where: Base-Base interactions energy: -400.604 where: short stacking energy: -162.123 Base-Backbone interact. energy: -0.002 local terms energy: -146.437051 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -47.665 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: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -536.186101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.186101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.531316 (E_RNA) where: Base-Base interactions energy: -385.697 where: short stacking energy: -152.453 Base-Backbone interact. energy: -0.150 local terms energy: -150.684437 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -43.523 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: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -531.981374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.981374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.253549 (E_RNA) where: Base-Base interactions energy: -381.235 where: short stacking energy: -146.834 Base-Backbone interact. energy: -0.006 local terms energy: -151.013142 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -46.258 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: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -523.362789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.362789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.999277 (E_RNA) where: Base-Base interactions energy: -378.293 where: short stacking energy: -148.625 Base-Backbone interact. energy: -0.066 local terms energy: -145.639457 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -47.544 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: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -523.170694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.170694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.643808 (E_RNA) where: Base-Base interactions energy: -377.028 where: short stacking energy: -142.468 Base-Backbone interact. energy: -0.210 local terms energy: -146.406330 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -25.154 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -47.612 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: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -515.553806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.553806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.770296 (E_RNA) where: Base-Base interactions energy: -373.366 where: short stacking energy: -143.587 Base-Backbone interact. energy: -0.329 local terms energy: -142.075720 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -43.016 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: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -568.489278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.489278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.704098 (E_RNA) where: Base-Base interactions energy: -409.539 where: short stacking energy: -162.773 Base-Backbone interact. energy: -0.111 local terms energy: -159.054874 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -564.277628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.277628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.569370 (E_RNA) where: Base-Base interactions energy: -414.718 where: short stacking energy: -161.808 Base-Backbone interact. energy: -0.173 local terms energy: -149.679233 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -48.497 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: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -557.019876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.019876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.596114 (E_RNA) where: Base-Base interactions energy: -390.421 where: short stacking energy: -156.653 Base-Backbone interact. energy: 0.238 local terms energy: -167.413125 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -47.200 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: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -550.152259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.152259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.414269 (E_RNA) where: Base-Base interactions energy: -396.915 where: short stacking energy: -155.968 Base-Backbone interact. energy: -0.022 local terms energy: -153.476865 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -48.244 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: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -543.958748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.958748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.688050 (E_RNA) where: Base-Base interactions energy: -393.810 where: short stacking energy: -153.214 Base-Backbone interact. energy: -1.343 local terms energy: -149.534949 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -532.456303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.456303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.589611 (E_RNA) where: Base-Base interactions energy: -388.138 where: short stacking energy: -148.212 Base-Backbone interact. energy: -0.016 local terms energy: -144.435400 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -45.219 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: 173 Temperature: 1.200000 Total energy: -530.147274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.147274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.520528 (E_RNA) where: Base-Base interactions energy: -383.493 where: short stacking energy: -147.693 Base-Backbone interact. energy: 0.422 local terms energy: -147.449356 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -525.347635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.347635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.567925 (E_RNA) where: Base-Base interactions energy: -376.288 where: short stacking energy: -147.541 Base-Backbone interact. energy: -0.061 local terms energy: -149.218617 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -518.740293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.740293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.896653 (E_RNA) where: Base-Base interactions energy: -378.697 where: short stacking energy: -152.698 Base-Backbone interact. energy: -0.040 local terms energy: -140.159097 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -49.403 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: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -506.112637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.112637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.374929 (E_RNA) where: Base-Base interactions energy: -385.516 where: short stacking energy: -146.867 Base-Backbone interact. energy: -0.058 local terms energy: -120.800412 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -27.582 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -44.691 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: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -571.628884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.628884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.791046 (E_RNA) where: Base-Base interactions energy: -407.862 where: short stacking energy: -157.000 Base-Backbone interact. energy: -0.103 local terms energy: -163.825433 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -35.177 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -564.829374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.829374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.360431 (E_RNA) where: Base-Base interactions energy: -415.896 where: short stacking energy: -165.840 Base-Backbone interact. energy: -0.022 local terms energy: -149.442860 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -48.660 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -558.370387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.370387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.682217 (E_RNA) where: Base-Base interactions energy: -400.091 where: short stacking energy: -159.955 Base-Backbone interact. energy: -0.095 local terms energy: -158.496279 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -20.903 tors. eta vs tors. theta energy: -48.534 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: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -550.512099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.512099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.697283 (E_RNA) where: Base-Base interactions energy: -395.318 where: short stacking energy: -154.326 Base-Backbone interact. energy: -0.851 local terms energy: -154.528009 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -47.851 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -539.089473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.089473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.571239 (E_RNA) where: Base-Base interactions energy: -384.241 where: short stacking energy: -152.061 Base-Backbone interact. energy: -0.035 local terms energy: -155.295343 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -539.504759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.504759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.702870 (E_RNA) where: Base-Base interactions energy: -395.425 where: short stacking energy: -156.391 Base-Backbone interact. energy: -0.740 local terms energy: -143.537509 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -47.008 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: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -538.245801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.245801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.006723 (E_RNA) where: Base-Base interactions energy: -392.211 where: short stacking energy: -153.606 Base-Backbone interact. energy: -0.104 local terms energy: -146.692615 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -532.529306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.529306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.646139 (E_RNA) where: Base-Base interactions energy: -386.954 where: short stacking energy: -149.654 Base-Backbone interact. energy: -0.041 local terms energy: -145.651719 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -44.684 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: 174 Temperature: 1.300000 Total energy: -519.774010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.774010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.972730 (E_RNA) where: Base-Base interactions energy: -380.179 where: short stacking energy: -136.953 Base-Backbone interact. energy: -0.148 local terms energy: -139.645099 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -47.528 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: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -504.067848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.067848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.677360 (E_RNA) where: Base-Base interactions energy: -374.896 where: short stacking energy: -157.854 Base-Backbone interact. energy: -0.072 local terms energy: -129.709579 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -28.099 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -568.201226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.201226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.416375 (E_RNA) where: Base-Base interactions energy: -406.590 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.010 local terms energy: -161.816265 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -35.223 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -572.270277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.270277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.335867 (E_RNA) where: Base-Base interactions energy: -407.175 where: short stacking energy: -164.493 Base-Backbone interact. energy: -0.103 local terms energy: -165.057809 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -559.761114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.761114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.102911 (E_RNA) where: Base-Base interactions energy: -399.881 where: short stacking energy: -154.198 Base-Backbone interact. energy: -0.092 local terms energy: -160.129762 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -45.048 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: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -544.486875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.486875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.704542 (E_RNA) where: Base-Base interactions energy: -396.055 where: short stacking energy: -150.571 Base-Backbone interact. energy: -0.044 local terms energy: -148.605254 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -43.378 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: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -546.037726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.037726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.418726 (E_RNA) where: Base-Base interactions energy: -387.946 where: short stacking energy: -152.566 Base-Backbone interact. energy: -0.021 local terms energy: -158.451674 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -47.906 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -538.602886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.602886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.965077 (E_RNA) where: Base-Base interactions energy: -391.497 where: short stacking energy: -150.462 Base-Backbone interact. energy: -0.148 local terms energy: -147.320313 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -46.917 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -540.729030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.729030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.158812 (E_RNA) where: Base-Base interactions energy: -387.516 where: short stacking energy: -153.477 Base-Backbone interact. energy: 0.449 local terms energy: -154.092030 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -524.861151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.861151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.220984 (E_RNA) where: Base-Base interactions energy: -378.400 where: short stacking energy: -142.258 Base-Backbone interact. energy: -0.144 local terms energy: -146.677341 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -48.371 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: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -512.676869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.676869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.239256 (E_RNA) where: Base-Base interactions energy: -372.314 where: short stacking energy: -143.325 Base-Backbone interact. energy: -0.117 local terms energy: -140.808138 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -527.083584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.083584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.391255 (E_RNA) where: Base-Base interactions energy: -385.188 where: short stacking energy: -149.834 Base-Backbone interact. energy: -0.333 local terms energy: -141.870209 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -45.305 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: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -573.259146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.259146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.653788 (E_RNA) where: Base-Base interactions energy: -409.642 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.233 local terms energy: -163.778686 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -559.492324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.492324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.624194 (E_RNA) where: Base-Base interactions energy: -399.881 where: short stacking energy: -153.441 Base-Backbone interact. energy: -0.006 local terms energy: -159.736832 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -46.860 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: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -550.063807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.063807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.495794 (E_RNA) where: Base-Base interactions energy: -409.698 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.059 local terms energy: -140.738214 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -32.365 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -45.051 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -545.282505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.282505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.517846 (E_RNA) where: Base-Base interactions energy: -394.500 where: short stacking energy: -150.075 Base-Backbone interact. energy: -0.012 local terms energy: -151.004984 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -48.221 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: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -533.141747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.141747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.307683 (E_RNA) where: Base-Base interactions energy: -386.978 where: short stacking energy: -144.680 Base-Backbone interact. energy: -0.960 local terms energy: -145.369100 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -45.536 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -535.647980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.647980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.911648 (E_RNA) where: Base-Base interactions energy: -389.566 where: short stacking energy: -150.924 Base-Backbone interact. energy: -0.012 local terms energy: -146.334020 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -44.922 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: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -530.144912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.144912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.531310 (E_RNA) where: Base-Base interactions energy: -374.109 where: short stacking energy: -143.721 Base-Backbone interact. energy: 1.146 local terms energy: -157.568041 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -47.104 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: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -523.357889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.357889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.056360 (E_RNA) where: Base-Base interactions energy: -372.776 where: short stacking energy: -140.652 Base-Backbone interact. energy: -0.068 local terms energy: -151.211560 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -513.946130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.946130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.809113 (E_RNA) where: Base-Base interactions energy: -370.447 where: short stacking energy: -150.975 Base-Backbone interact. energy: -0.005 local terms energy: -144.357137 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -46.110 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: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -502.281461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.281461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.359391 (E_RNA) where: Base-Base interactions energy: -365.701 where: short stacking energy: -141.315 Base-Backbone interact. energy: -0.089 local terms energy: -136.569678 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -46.353 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: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -573.715999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.715999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.888351 (E_RNA) where: Base-Base interactions energy: -408.598 where: short stacking energy: -161.745 Base-Backbone interact. energy: -0.012 local terms energy: -165.278587 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -555.391610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.391610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.518182 (E_RNA) where: Base-Base interactions energy: -399.496 where: short stacking energy: -155.184 Base-Backbone interact. energy: -0.188 local terms energy: -155.833848 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -26.674 tors. eta vs tors. theta energy: -46.003 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -553.527371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.527371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.881034 (E_RNA) where: Base-Base interactions energy: -393.065 where: short stacking energy: -161.335 Base-Backbone interact. energy: -0.001 local terms energy: -160.814650 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -47.677 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: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -555.260260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.260260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.689130 (E_RNA) where: Base-Base interactions energy: -399.626 where: short stacking energy: -149.632 Base-Backbone interact. energy: -0.003 local terms energy: -156.060827 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -48.741 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: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -547.919698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.919698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.298264 (E_RNA) where: Base-Base interactions energy: -399.450 where: short stacking energy: -155.834 Base-Backbone interact. energy: -0.428 local terms energy: -148.420499 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -47.297 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: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -536.367136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.367136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.308001 (E_RNA) where: Base-Base interactions energy: -392.625 where: short stacking energy: -148.793 Base-Backbone interact. energy: -0.095 local terms energy: -144.587956 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -25.323 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -42.993 Dist. restrs. and SS energy: 0.941 (S_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: 177 Temperature: 1.200000 Total energy: -517.577518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.577518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.368720 (E_RNA) where: Base-Base interactions energy: -374.228 where: short stacking energy: -139.947 Base-Backbone interact. energy: -0.481 local terms energy: -143.659863 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -535.587297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.587297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.890446 (E_RNA) where: Base-Base interactions energy: -386.918 where: short stacking energy: -149.406 Base-Backbone interact. energy: -0.072 local terms energy: -148.900675 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -42.792 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -509.185884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.185884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.883886 (E_RNA) where: Base-Base interactions energy: -368.424 where: short stacking energy: -144.277 Base-Backbone interact. energy: -0.110 local terms energy: -141.349709 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -21.742 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -492.238204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.238204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.821324 (E_RNA) where: Base-Base interactions energy: -356.851 where: short stacking energy: -132.541 Base-Backbone interact. energy: -0.127 local terms energy: -135.843986 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -578.501272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.501272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.585941 (E_RNA) where: Base-Base interactions energy: -414.888 where: short stacking energy: -164.892 Base-Backbone interact. energy: -0.819 local terms energy: -162.878706 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -50.644 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: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -561.826458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.826458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.062934 (E_RNA) where: Base-Base interactions energy: -405.934 where: short stacking energy: -164.098 Base-Backbone interact. energy: -0.037 local terms energy: -156.091837 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -551.439447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.439447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.822908 (E_RNA) where: Base-Base interactions energy: -397.053 where: short stacking energy: -155.348 Base-Backbone interact. energy: -0.010 local terms energy: -154.759805 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -50.366 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: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -546.075978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.075978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.789805 (E_RNA) where: Base-Base interactions energy: -381.952 where: short stacking energy: -149.264 Base-Backbone interact. energy: -0.004 local terms energy: -164.833956 where: bonds (distance) C4'-P energy: -30.214 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -27.162 tors. eta vs tors. theta energy: -41.199 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -548.189468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.189468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.333413 (E_RNA) where: Base-Base interactions energy: -390.056 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.018 local terms energy: -158.259386 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -546.661909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.661909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.899200 (E_RNA) where: Base-Base interactions energy: -393.889 where: short stacking energy: -153.544 Base-Backbone interact. energy: -0.223 local terms energy: -152.787068 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -47.537 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: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -520.093547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.093547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.324925 (E_RNA) where: Base-Base interactions energy: -392.170 where: short stacking energy: -151.745 Base-Backbone interact. energy: -0.004 local terms energy: -128.151257 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -41.519 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: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -527.216950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.216950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.771846 (E_RNA) where: Base-Base interactions energy: -386.568 where: short stacking energy: -153.700 Base-Backbone interact. energy: 0.596 local terms energy: -141.799942 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -45.742 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: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -508.398243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.398243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.972757 (E_RNA) where: Base-Base interactions energy: -360.578 where: short stacking energy: -135.605 Base-Backbone interact. energy: -0.087 local terms energy: -148.307303 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -41.210 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -500.184995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.184995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.486553 (E_RNA) where: Base-Base interactions energy: -358.297 where: short stacking energy: -137.207 Base-Backbone interact. energy: -0.020 local terms energy: -142.169256 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -566.356561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.356561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.175391 (E_RNA) where: Base-Base interactions energy: -406.179 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.465 local terms energy: -160.531614 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.819 (S_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: 179 Temperature: 0.950000 Total energy: -557.685138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.685138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.831148 (E_RNA) where: Base-Base interactions energy: -393.732 where: short stacking energy: -153.427 Base-Backbone interact. energy: -0.024 local terms energy: -164.074321 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -49.009 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: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -550.754053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.754053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.333630 (E_RNA) where: Base-Base interactions energy: -391.719 where: short stacking energy: -155.606 Base-Backbone interact. energy: -0.026 local terms energy: -159.588187 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -29.590 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -45.879 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -548.883947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.883947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.214499 (E_RNA) where: Base-Base interactions energy: -390.795 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.010 local terms energy: -158.410243 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -49.263 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: 5, replica: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -541.072993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.072993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.504567 (E_RNA) where: Base-Base interactions energy: -386.456 where: short stacking energy: -153.378 Base-Backbone interact. energy: 0.050 local terms energy: -155.099149 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -518.222929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.222929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.489995 (E_RNA) where: Base-Base interactions energy: -384.461 where: short stacking energy: -153.350 Base-Backbone interact. energy: -0.618 local terms energy: -133.411558 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -47.930 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: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -529.876022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.876022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.214268 (E_RNA) where: Base-Base interactions energy: -385.277 where: short stacking energy: -149.353 Base-Backbone interact. energy: -0.010 local terms energy: -144.926696 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -528.809082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.809082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.891307 (E_RNA) where: Base-Base interactions energy: -386.612 where: short stacking energy: -146.839 Base-Backbone interact. energy: -0.111 local terms energy: -142.167795 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -43.750 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: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -514.126408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.126408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.268110 (E_RNA) where: Base-Base interactions energy: -382.032 where: short stacking energy: -147.656 Base-Backbone interact. energy: -1.810 local terms energy: -130.425931 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -47.996 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: 179 Temperature: 1.350000 Total energy: -505.987232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.987232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.462117 (E_RNA) where: Base-Base interactions energy: -368.528 where: short stacking energy: -138.701 Base-Backbone interact. energy: -0.645 local terms energy: -137.289174 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -42.753 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: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -568.141729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.141729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.222728 (E_RNA) where: Base-Base interactions energy: -407.642 where: short stacking energy: -157.901 Base-Backbone interact. energy: 0.917 local terms energy: -161.497618 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -48.596 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: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -559.717369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.717369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.069856 (E_RNA) where: Base-Base interactions energy: -400.882 where: short stacking energy: -156.996 Base-Backbone interact. energy: -0.078 local terms energy: -159.109501 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -559.531169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.531169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.963613 (E_RNA) where: Base-Base interactions energy: -402.156 where: short stacking energy: -151.583 Base-Backbone interact. energy: -0.346 local terms energy: -157.461943 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -47.705 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -554.901017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.901017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.243429 (E_RNA) where: Base-Base interactions energy: -403.339 where: short stacking energy: -160.162 Base-Backbone interact. energy: -0.112 local terms energy: -151.792004 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -541.004146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.004146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.319276 (E_RNA) where: Base-Base interactions energy: -395.410 where: short stacking energy: -155.806 Base-Backbone interact. energy: 0.138 local terms energy: -146.046814 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -44.798 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: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -536.526021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.526021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.670450 (E_RNA) where: Base-Base interactions energy: -391.493 where: short stacking energy: -151.215 Base-Backbone interact. energy: -0.204 local terms energy: -144.974104 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -528.515516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.515516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.874233 (E_RNA) where: Base-Base interactions energy: -387.336 where: short stacking energy: -155.526 Base-Backbone interact. energy: -0.326 local terms energy: -141.212341 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -45.607 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: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -521.975574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.975574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.542915 (E_RNA) where: Base-Base interactions energy: -375.583 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.113 local terms energy: -146.847143 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -524.534538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.534538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.493898 (E_RNA) where: Base-Base interactions energy: -375.950 where: short stacking energy: -144.816 Base-Backbone interact. energy: -0.067 local terms energy: -149.476991 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -45.863 Dist. restrs. and SS energy: 0.959 (S_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: 180 Temperature: 1.350000 Total energy: -511.227783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.227783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.864508 (E_RNA) where: Base-Base interactions energy: -370.033 where: short stacking energy: -143.611 Base-Backbone interact. energy: -0.003 local terms energy: -141.827721 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -46.567 Dist. restrs. and SS energy: 0.637 (S_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: 181 Temperature: 0.900000 Total energy: -567.292777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.292777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.524007 (E_RNA) where: Base-Base interactions energy: -405.661 where: short stacking energy: -163.213 Base-Backbone interact. energy: -0.031 local terms energy: -161.832299 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -49.762 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: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -558.872776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.872776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.178071 (E_RNA) where: Base-Base interactions energy: -401.368 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.039 local terms energy: -157.771208 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -46.774 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: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -553.829472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.829472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.923961 (E_RNA) where: Base-Base interactions energy: -401.371 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.016 local terms energy: -152.536149 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -46.170 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: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -564.584806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.584806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.873927 (E_RNA) where: Base-Base interactions energy: -415.563 where: short stacking energy: -165.270 Base-Backbone interact. energy: -0.062 local terms energy: -149.249509 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -46.830 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: 3 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -542.128159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.128159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.369770 (E_RNA) where: Base-Base interactions energy: -393.460 where: short stacking energy: -147.161 Base-Backbone interact. energy: -0.083 local terms energy: -148.826989 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -29.602 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -43.508 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -541.816900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.816900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.501535 (E_RNA) where: Base-Base interactions energy: -388.983 where: short stacking energy: -148.416 Base-Backbone interact. energy: -0.358 local terms energy: -153.160679 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.685 (S_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: 181 Temperature: 1.200000 Total energy: -528.592449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.592449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.792608 (E_RNA) where: Base-Base interactions energy: -386.737 where: short stacking energy: -152.278 Base-Backbone interact. energy: -0.074 local terms energy: -141.981727 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -520.524194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.524194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.991712 (E_RNA) where: Base-Base interactions energy: -376.867 where: short stacking energy: -145.360 Base-Backbone interact. energy: -0.058 local terms energy: -144.066488 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -506.151709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.151709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.732682 (E_RNA) where: Base-Base interactions energy: -371.168 where: short stacking energy: -140.864 Base-Backbone interact. energy: -0.002 local terms energy: -135.562638 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -512.106831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.106831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.368242 (E_RNA) where: Base-Base interactions energy: -371.647 where: short stacking energy: -146.118 Base-Backbone interact. energy: 0.691 local terms energy: -141.411834 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -44.078 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -572.815025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.815025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.053247 (E_RNA) where: Base-Base interactions energy: -411.211 where: short stacking energy: -166.465 Base-Backbone interact. energy: -0.102 local terms energy: -161.739742 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -553.350233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.350233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.484038 (E_RNA) where: Base-Base interactions energy: -401.799 where: short stacking energy: -155.183 Base-Backbone interact. energy: 0.029 local terms energy: -151.714183 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -552.922135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.922135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.928482 (E_RNA) where: Base-Base interactions energy: -400.187 where: short stacking energy: -156.557 Base-Backbone interact. energy: -0.107 local terms energy: -152.634424 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -46.880 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: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -544.182742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.182742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.288725 (E_RNA) where: Base-Base interactions energy: -388.487 where: short stacking energy: -147.851 Base-Backbone interact. energy: 0.105 local terms energy: -155.906480 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -47.659 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: 182 Temperature: 1.100000 Total energy: -548.221356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.221356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.765088 (E_RNA) where: Base-Base interactions energy: -393.681 where: short stacking energy: -150.693 Base-Backbone interact. energy: -0.002 local terms energy: -155.082106 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -47.788 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -531.835184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.835184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.429231 (E_RNA) where: Base-Base interactions energy: -379.801 where: short stacking energy: -148.030 Base-Backbone interact. energy: -0.671 local terms energy: -151.957646 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 0.594 (S_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: 182 Temperature: 1.200000 Total energy: -523.147979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.147979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.549333 (E_RNA) where: Base-Base interactions energy: -384.636 where: short stacking energy: -150.742 Base-Backbone interact. energy: -0.493 local terms energy: -138.420673 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -525.305125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.305125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.845045 (E_RNA) where: Base-Base interactions energy: -380.758 where: short stacking energy: -155.064 Base-Backbone interact. energy: -0.264 local terms energy: -144.823282 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -514.714202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.714202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.016428 (E_RNA) where: Base-Base interactions energy: -372.273 where: short stacking energy: -140.791 Base-Backbone interact. energy: -0.119 local terms energy: -142.623459 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -44.582 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -513.644915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.644915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.038168 (E_RNA) where: Base-Base interactions energy: -369.871 where: short stacking energy: -141.661 Base-Backbone interact. energy: -0.280 local terms energy: -143.886942 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -567.275867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.275867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.457158 (E_RNA) where: Base-Base interactions energy: -407.293 where: short stacking energy: -156.800 Base-Backbone interact. energy: 0.920 local terms energy: -161.084030 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -45.810 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: 5 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -564.204020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.204020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.531882 (E_RNA) where: Base-Base interactions energy: -406.117 where: short stacking energy: -163.965 Base-Backbone interact. energy: -0.315 local terms energy: -158.100032 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -34.962 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -48.041 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: 3, replica: 6 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -562.377438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.377438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.587965 (E_RNA) where: Base-Base interactions energy: -396.064 where: short stacking energy: -158.121 Base-Backbone interact. energy: -0.036 local terms energy: -166.488177 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -546.865689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.865689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.109807 (E_RNA) where: Base-Base interactions energy: -387.088 where: short stacking energy: -147.312 Base-Backbone interact. energy: -0.691 local terms energy: -159.330400 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -539.015748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.015748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.192824 (E_RNA) where: Base-Base interactions energy: -396.612 where: short stacking energy: -153.314 Base-Backbone interact. energy: -0.065 local terms energy: -142.515257 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -44.984 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: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -545.924767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.924767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.260664 (E_RNA) where: Base-Base interactions energy: -393.302 where: short stacking energy: -153.870 Base-Backbone interact. energy: -0.139 local terms energy: -152.819928 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -49.925 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: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -523.413509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.413509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.247171 (E_RNA) where: Base-Base interactions energy: -370.831 where: short stacking energy: -145.900 Base-Backbone interact. energy: -0.706 local terms energy: -152.710690 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 0.834 (S_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: 183 Temperature: 1.250000 Total energy: -510.625891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.625891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.149182 (E_RNA) where: Base-Base interactions energy: -366.240 where: short stacking energy: -143.649 Base-Backbone interact. energy: -0.009 local terms energy: -144.900088 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -519.824643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.824643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.526768 (E_RNA) where: Base-Base interactions energy: -376.136 where: short stacking energy: -145.663 Base-Backbone interact. energy: -0.010 local terms energy: -144.380205 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.702 (S_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: 183 Temperature: 1.350000 Total energy: -510.682118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.682118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.904610 (E_RNA) where: Base-Base interactions energy: -372.782 where: short stacking energy: -142.111 Base-Backbone interact. energy: -0.206 local terms energy: -137.916200 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -45.420 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: 5 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -561.921218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.921218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.976184 (E_RNA) where: Base-Base interactions energy: -397.696 where: short stacking energy: -156.066 Base-Backbone interact. energy: -0.000 local terms energy: -164.279794 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -49.642 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: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -561.005837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.005837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.127749 (E_RNA) where: Base-Base interactions energy: -408.779 where: short stacking energy: -157.614 Base-Backbone interact. energy: -0.014 local terms energy: -152.334906 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -560.571509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.571509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.850835 (E_RNA) where: Base-Base interactions energy: -400.749 where: short stacking energy: -159.031 Base-Backbone interact. energy: -0.269 local terms energy: -159.832886 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -46.096 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: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -547.370874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.370874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.028470 (E_RNA) where: Base-Base interactions energy: -389.162 where: short stacking energy: -148.057 Base-Backbone interact. energy: 0.958 local terms energy: -159.825031 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.658 (S_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: -543.602238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.602238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.045699 (E_RNA) where: Base-Base interactions energy: -390.149 where: short stacking energy: -155.251 Base-Backbone interact. energy: 1.768 local terms energy: -155.664733 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -45.905 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: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -532.656330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.656330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.795684 (E_RNA) where: Base-Base interactions energy: -376.320 where: short stacking energy: -147.839 Base-Backbone interact. energy: -0.077 local terms energy: -156.398906 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -46.907 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: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -529.824103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.824103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.160634 (E_RNA) where: Base-Base interactions energy: -378.300 where: short stacking energy: -142.236 Base-Backbone interact. energy: -0.012 local terms energy: -151.848617 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -46.966 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: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -519.422299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.422299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.289568 (E_RNA) where: Base-Base interactions energy: -362.325 where: short stacking energy: -148.871 Base-Backbone interact. energy: -0.152 local terms energy: -157.812456 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -43.747 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -534.281126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.281126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.685222 (E_RNA) where: Base-Base interactions energy: -382.192 where: short stacking energy: -144.985 Base-Backbone interact. energy: -0.654 local terms energy: -151.839703 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -502.842616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.842616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.133047 (E_RNA) where: Base-Base interactions energy: -361.297 where: short stacking energy: -134.589 Base-Backbone interact. energy: -0.078 local terms energy: -141.758384 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -43.040 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -563.639120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.639120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.639120 (E_RNA) where: Base-Base interactions energy: -406.512 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.396 local terms energy: -156.730372 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -562.763990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.763990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.805931 (E_RNA) where: Base-Base interactions energy: -402.138 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.177 local terms energy: -160.490844 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -47.946 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: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -555.706222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.706222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.029266 (E_RNA) where: Base-Base interactions energy: -405.256 where: short stacking energy: -158.463 Base-Backbone interact. energy: -0.003 local terms energy: -150.770753 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -47.215 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: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -554.507699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.507699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.805230 (E_RNA) where: Base-Base interactions energy: -397.374 where: short stacking energy: -158.183 Base-Backbone interact. energy: -0.044 local terms energy: -157.387277 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -21.883 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -541.291791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.291791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.660819 (E_RNA) where: Base-Base interactions energy: -385.055 where: short stacking energy: -150.247 Base-Backbone interact. energy: -0.001 local terms energy: -156.604695 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -530.358179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.358179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.025060 (E_RNA) where: Base-Base interactions energy: -392.699 where: short stacking energy: -156.928 Base-Backbone interact. energy: -0.074 local terms energy: -138.252829 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -46.073 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -524.670155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.670155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.954647 (E_RNA) where: Base-Base interactions energy: -379.617 where: short stacking energy: -144.233 Base-Backbone interact. energy: 3.848 local terms energy: -149.185732 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -44.754 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: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -516.335217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.335217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.111478 (E_RNA) where: Base-Base interactions energy: -367.221 where: short stacking energy: -142.444 Base-Backbone interact. energy: -0.549 local terms energy: -149.342114 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -45.395 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -509.557144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.557144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.144105 (E_RNA) where: Base-Base interactions energy: -367.005 where: short stacking energy: -141.534 Base-Backbone interact. energy: -0.038 local terms energy: -143.100229 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -501.159128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.159128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.298744 (E_RNA) where: Base-Base interactions energy: -366.127 where: short stacking energy: -137.625 Base-Backbone interact. energy: -0.041 local terms energy: -135.130443 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -47.803 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: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -568.811031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.811031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.889129 (E_RNA) where: Base-Base interactions energy: -413.394 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.032 local terms energy: -155.462970 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -48.189 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: 186 Temperature: 0.950000 Total energy: -566.025512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.025512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.095217 (E_RNA) where: Base-Base interactions energy: -410.612 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.851 local terms energy: -154.632095 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -49.711 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: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -554.617397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.617397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.892566 (E_RNA) where: Base-Base interactions energy: -404.529 where: short stacking energy: -163.925 Base-Backbone interact. energy: -0.046 local terms energy: -150.316906 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -47.877 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: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -553.052640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.052640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.272875 (E_RNA) where: Base-Base interactions energy: -391.645 where: short stacking energy: -155.247 Base-Backbone interact. energy: -0.038 local terms energy: -161.589952 where: bonds (distance) C4'-P energy: -32.407 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -547.567635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.567635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.780462 (E_RNA) where: Base-Base interactions energy: -398.178 where: short stacking energy: -158.073 Base-Backbone interact. energy: -0.097 local terms energy: -149.505553 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -50.335 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -534.621156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.621156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.085779 (E_RNA) where: Base-Base interactions energy: -390.069 where: short stacking energy: -150.298 Base-Backbone interact. energy: -0.035 local terms energy: -144.981846 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -530.123766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.123766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.587720 (E_RNA) where: Base-Base interactions energy: -380.345 where: short stacking energy: -150.672 Base-Backbone interact. energy: 0.556 local terms energy: -150.797900 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -48.689 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: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -521.751258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.751258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.209997 (E_RNA) where: Base-Base interactions energy: -381.901 where: short stacking energy: -139.848 Base-Backbone interact. energy: -0.448 local terms energy: -139.860061 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -41.307 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -513.697538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.697538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.291824 (E_RNA) where: Base-Base interactions energy: -377.972 where: short stacking energy: -143.290 Base-Backbone interact. energy: -0.008 local terms energy: -136.311648 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 0.594 (S_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: 186 Temperature: 1.350000 Total energy: -495.949064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.949064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.348044 (E_RNA) where: Base-Base interactions energy: -360.437 where: short stacking energy: -131.729 Base-Backbone interact. energy: -0.462 local terms energy: -135.448646 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -577.341929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.341929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.492677 (E_RNA) where: Base-Base interactions energy: -413.317 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.014 local terms energy: -164.161599 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -49.139 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: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -558.690135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.690135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.041602 (E_RNA) where: Base-Base interactions energy: -393.802 where: short stacking energy: -154.104 Base-Backbone interact. energy: -0.037 local terms energy: -165.202815 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -46.803 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -557.742298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.742298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.956938 (E_RNA) where: Base-Base interactions energy: -392.420 where: short stacking energy: -155.285 Base-Backbone interact. energy: -0.007 local terms energy: -165.530591 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -50.023 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: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -549.653057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.653057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.861573 (E_RNA) where: Base-Base interactions energy: -393.669 where: short stacking energy: -153.815 Base-Backbone interact. energy: -0.082 local terms energy: -156.110175 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -48.210 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: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -540.794002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.794002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.994730 (E_RNA) where: Base-Base interactions energy: -386.603 where: short stacking energy: -148.292 Base-Backbone interact. energy: -0.272 local terms energy: -154.120294 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -46.069 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: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -532.450593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.450593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.963806 (E_RNA) where: Base-Base interactions energy: -384.421 where: short stacking energy: -147.147 Base-Backbone interact. energy: -0.027 local terms energy: -148.515894 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -526.469753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.469753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.736654 (E_RNA) where: Base-Base interactions energy: -385.837 where: short stacking energy: -151.782 Base-Backbone interact. energy: 1.408 local terms energy: -142.308099 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -523.088829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.088829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.608210 (E_RNA) where: Base-Base interactions energy: -387.184 where: short stacking energy: -151.750 Base-Backbone interact. energy: -0.201 local terms energy: -136.223439 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -523.845868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.845868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.582162 (E_RNA) where: Base-Base interactions energy: -387.036 where: short stacking energy: -150.565 Base-Backbone interact. energy: -0.108 local terms energy: -137.438696 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -513.263500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.263500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.545808 (E_RNA) where: Base-Base interactions energy: -371.527 where: short stacking energy: -144.041 Base-Backbone interact. energy: -0.015 local terms energy: -142.004167 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -46.965 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: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -572.368313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.368313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.518159 (E_RNA) where: Base-Base interactions energy: -411.734 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.729 local terms energy: -160.055049 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -47.217 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: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -564.052934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.052934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.119663 (E_RNA) where: Base-Base interactions energy: -402.581 where: short stacking energy: -155.013 Base-Backbone interact. energy: -0.164 local terms energy: -161.374409 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -46.124 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: 188 Temperature: 1.000000 Total energy: -560.504091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.504091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.962310 (E_RNA) where: Base-Base interactions energy: -404.761 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.144 local terms energy: -156.057379 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -44.957 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -554.159882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.159882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.236786 (E_RNA) where: Base-Base interactions energy: -406.715 where: short stacking energy: -157.012 Base-Backbone interact. energy: -0.213 local terms energy: -147.308807 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -43.197 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: 188 Temperature: 1.100000 Total energy: -550.779693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.779693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.177556 (E_RNA) where: Base-Base interactions energy: -394.823 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.005 local terms energy: -156.349238 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -546.661876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.661876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.118583 (E_RNA) where: Base-Base interactions energy: -387.858 where: short stacking energy: -152.268 Base-Backbone interact. energy: -0.286 local terms energy: -158.974163 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -48.794 Dist. restrs. and SS energy: 0.457 (S_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: 188 Temperature: 1.200000 Total energy: -531.916902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.916902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.184566 (E_RNA) where: Base-Base interactions energy: -377.514 where: short stacking energy: -146.446 Base-Backbone interact. energy: -0.001 local terms energy: -154.669820 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -49.103 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: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -525.669448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.669448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.440203 (E_RNA) where: Base-Base interactions energy: -381.654 where: short stacking energy: -150.678 Base-Backbone interact. energy: 0.495 local terms energy: -145.280802 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: 0.771 (S_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: 188 Temperature: 1.300000 Total energy: -528.712788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.712788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.910137 (E_RNA) where: Base-Base interactions energy: -387.938 where: short stacking energy: -150.000 Base-Backbone interact. energy: -0.177 local terms energy: -140.795543 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -508.002135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.002135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.812702 (E_RNA) where: Base-Base interactions energy: -373.412 where: short stacking energy: -145.728 Base-Backbone interact. energy: -0.042 local terms energy: -135.358545 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 0.811 (S_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: 189 Temperature: 0.900000 Total energy: -565.769468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.769468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.871842 (E_RNA) where: Base-Base interactions energy: -404.818 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.335 local terms energy: -160.719384 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -46.346 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: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -568.538567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.538567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.617561 (E_RNA) where: Base-Base interactions energy: -409.387 where: short stacking energy: -158.041 Base-Backbone interact. energy: -0.047 local terms energy: -159.182853 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -47.041 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: 1 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -555.343696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.343696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.481987 (E_RNA) where: Base-Base interactions energy: -401.533 where: short stacking energy: -152.382 Base-Backbone interact. energy: 0.091 local terms energy: -154.040166 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -48.377 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: 189 Temperature: 1.050000 Total energy: -551.821077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.821077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.023888 (E_RNA) where: Base-Base interactions energy: -400.582 where: short stacking energy: -156.114 Base-Backbone interact. energy: -0.045 local terms energy: -151.396962 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -48.990 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: 5, replica: 2 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -543.329211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.329211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.661278 (E_RNA) where: Base-Base interactions energy: -388.490 where: short stacking energy: -146.524 Base-Backbone interact. energy: -0.327 local terms energy: -154.844611 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -45.463 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: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -536.099012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.099012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.590078 (E_RNA) where: Base-Base interactions energy: -385.112 where: short stacking energy: -152.131 Base-Backbone interact. energy: -0.398 local terms energy: -151.080294 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -528.326960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.326960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.480031 (E_RNA) where: Base-Base interactions energy: -384.868 where: short stacking energy: -151.249 Base-Backbone interact. energy: -0.289 local terms energy: -143.322723 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -45.654 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: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -526.667482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.667482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.030441 (E_RNA) where: Base-Base interactions energy: -376.188 where: short stacking energy: -148.445 Base-Backbone interact. energy: -0.045 local terms energy: -150.797823 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -48.874 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: 189 Temperature: 1.300000 Total energy: -501.457283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.457283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.549811 (E_RNA) where: Base-Base interactions energy: -362.531 where: short stacking energy: -142.034 Base-Backbone interact. energy: -0.031 local terms energy: -139.988686 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -516.184955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.184955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.856084 (E_RNA) where: Base-Base interactions energy: -383.747 where: short stacking energy: -149.115 Base-Backbone interact. energy: -0.007 local terms energy: -133.102438 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -28.223 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -45.585 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: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -574.424508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.424508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.844740 (E_RNA) where: Base-Base interactions energy: -404.947 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.847 local terms energy: -169.050631 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -29.651 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -50.595 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: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -568.731203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.731203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.959430 (E_RNA) where: Base-Base interactions energy: -407.532 where: short stacking energy: -153.541 Base-Backbone interact. energy: -0.051 local terms energy: -161.376467 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -44.860 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: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -558.406731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.406731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.658635 (E_RNA) where: Base-Base interactions energy: -393.532 where: short stacking energy: -159.900 Base-Backbone interact. energy: -0.096 local terms energy: -165.029978 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -47.049 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: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -554.164545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.164545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.430055 (E_RNA) where: Base-Base interactions energy: -403.939 where: short stacking energy: -155.938 Base-Backbone interact. energy: -0.026 local terms energy: -150.465547 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -49.830 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: 5, replica: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -541.856554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.856554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.171136 (E_RNA) where: Base-Base interactions energy: -386.229 where: short stacking energy: -154.366 Base-Backbone interact. energy: -0.003 local terms energy: -155.938310 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -47.834 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: 2 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -536.821001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.821001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.276233 (E_RNA) where: Base-Base interactions energy: -389.042 where: short stacking energy: -155.628 Base-Backbone interact. energy: -0.049 local terms energy: -148.184749 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -45.240 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: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -537.591501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.591501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.886591 (E_RNA) where: Base-Base interactions energy: -387.837 where: short stacking energy: -152.235 Base-Backbone interact. energy: -0.009 local terms energy: -150.040495 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -44.354 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: 8, replica: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -526.998991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.998991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.393423 (E_RNA) where: Base-Base interactions energy: -382.207 where: short stacking energy: -145.913 Base-Backbone interact. energy: -0.019 local terms energy: -145.167358 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -509.742429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.742429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.333210 (E_RNA) where: Base-Base interactions energy: -370.969 where: short stacking energy: -151.233 Base-Backbone interact. energy: -0.025 local terms energy: -139.339501 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -513.651908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.651908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.673910 (E_RNA) where: Base-Base interactions energy: -373.272 where: short stacking energy: -141.550 Base-Backbone interact. energy: -0.204 local terms energy: -141.197612 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 1.022 (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: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -566.413570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.413570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.578961 (E_RNA) where: Base-Base interactions energy: -407.100 where: short stacking energy: -160.402 Base-Backbone interact. energy: -0.001 local terms energy: -159.478089 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -561.796345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.796345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.971350 (E_RNA) where: Base-Base interactions energy: -403.262 where: short stacking energy: -153.977 Base-Backbone interact. energy: -0.002 local terms energy: -158.707036 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -48.559 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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -563.405806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.405806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.504406 (E_RNA) where: Base-Base interactions energy: -406.386 where: short stacking energy: -158.080 Base-Backbone interact. energy: -0.421 local terms energy: -156.696755 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -50.164 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: 191 Temperature: 1.050000 Total energy: -549.667784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.667784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.786115 (E_RNA) where: Base-Base interactions energy: -390.723 where: short stacking energy: -153.909 Base-Backbone interact. energy: -0.090 local terms energy: -158.972956 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -48.893 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: 191 Temperature: 1.100000 Total energy: -536.604056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.604056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.958658 (E_RNA) where: Base-Base interactions energy: -383.103 where: short stacking energy: -147.067 Base-Backbone interact. energy: -0.044 local terms energy: -153.812016 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -47.969 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: 6, replica: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -529.941775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.941775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.485509 (E_RNA) where: Base-Base interactions energy: -379.374 where: short stacking energy: -143.859 Base-Backbone interact. energy: 0.434 local terms energy: -151.544974 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -49.628 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -529.974195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.974195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.163223 (E_RNA) where: Base-Base interactions energy: -385.666 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.003 local terms energy: -144.494838 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -40.704 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: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -529.831933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.831933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.537118 (E_RNA) where: Base-Base interactions energy: -390.525 where: short stacking energy: -149.464 Base-Backbone interact. energy: -0.039 local terms energy: -139.972822 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -46.038 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -507.713591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.713591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.246988 (E_RNA) where: Base-Base interactions energy: -370.169 where: short stacking energy: -149.374 Base-Backbone interact. energy: -0.158 local terms energy: -137.919467 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -44.901 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: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -499.436249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.436249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.263833 (E_RNA) where: Base-Base interactions energy: -370.230 where: short stacking energy: -144.530 Base-Backbone interact. energy: -0.102 local terms energy: -129.931235 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -43.623 Dist. restrs. and SS energy: 0.828 (S_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: 192 Temperature: 0.900000 Total energy: -578.193825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.193825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.552335 (E_RNA) where: Base-Base interactions energy: -417.065 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.003 local terms energy: -161.483905 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -32.707 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -49.582 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: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -565.993243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.993243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.309462 (E_RNA) where: Base-Base interactions energy: -409.178 where: short stacking energy: -161.566 Base-Backbone interact. energy: -1.056 local terms energy: -156.075434 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -47.058 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: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -554.873212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.873212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.934336 (E_RNA) where: Base-Base interactions energy: -400.608 where: short stacking energy: -152.321 Base-Backbone interact. energy: -0.091 local terms energy: -154.235056 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -550.023066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.023066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.152188 (E_RNA) where: Base-Base interactions energy: -398.226 where: short stacking energy: -156.124 Base-Backbone interact. energy: -0.123 local terms energy: -151.802902 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -44.983 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: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -542.223410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.223410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.841575 (E_RNA) where: Base-Base interactions energy: -392.148 where: short stacking energy: -153.551 Base-Backbone interact. energy: -0.228 local terms energy: -150.465764 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -532.118877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.118877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.356292 (E_RNA) where: Base-Base interactions energy: -390.235 where: short stacking energy: -153.124 Base-Backbone interact. energy: -0.058 local terms energy: -142.063077 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -47.782 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: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -529.737653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.737653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.530593 (E_RNA) where: Base-Base interactions energy: -370.851 where: short stacking energy: -146.705 Base-Backbone interact. energy: -0.064 local terms energy: -159.615079 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -45.405 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -540.540092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.540092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.229929 (E_RNA) where: Base-Base interactions energy: -387.857 where: short stacking energy: -151.635 Base-Backbone interact. energy: -0.085 local terms energy: -153.288122 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -46.336 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: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -520.338449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.338449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.868771 (E_RNA) where: Base-Base interactions energy: -382.499 where: short stacking energy: -149.204 Base-Backbone interact. energy: -0.008 local terms energy: -138.361552 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -44.669 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: 10, replica: 3 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -517.799636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.799636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.507713 (E_RNA) where: Base-Base interactions energy: -376.866 where: short stacking energy: -146.454 Base-Backbone interact. energy: -0.102 local terms energy: -141.540551 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -42.804 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -568.929235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.929235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.068494 (E_RNA) where: Base-Base interactions energy: -410.080 where: short stacking energy: -159.141 Base-Backbone interact. energy: -0.002 local terms energy: -158.986451 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -564.277359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.277359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.880967 (E_RNA) where: Base-Base interactions energy: -403.207 where: short stacking energy: -160.850 Base-Backbone interact. energy: 1.137 local terms energy: -162.810643 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -558.865816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.865816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.093381 (E_RNA) where: Base-Base interactions energy: -393.026 where: short stacking energy: -152.532 Base-Backbone interact. energy: -0.005 local terms energy: -166.062069 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -560.412402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.412402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.575779 (E_RNA) where: Base-Base interactions energy: -397.878 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.004 local terms energy: -162.693679 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -48.342 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: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -544.006913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.006913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.157102 (E_RNA) where: Base-Base interactions energy: -400.639 where: short stacking energy: -155.132 Base-Backbone interact. energy: -0.212 local terms energy: -143.305862 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -47.857 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: 193 Temperature: 1.150000 Total energy: -546.784238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.784238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.694539 (E_RNA) where: Base-Base interactions energy: -389.019 where: short stacking energy: -154.273 Base-Backbone interact. energy: -0.046 local terms energy: -158.630026 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -531.749907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.749907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.541357 (E_RNA) where: Base-Base interactions energy: -374.456 where: short stacking energy: -147.598 Base-Backbone interact. energy: -0.084 local terms energy: -158.001155 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -529.796154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.796154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.379479 (E_RNA) where: Base-Base interactions energy: -382.663 where: short stacking energy: -149.490 Base-Backbone interact. energy: -0.141 local terms energy: -147.575635 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -520.178790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.178790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.418140 (E_RNA) where: Base-Base interactions energy: -381.058 where: short stacking energy: -149.494 Base-Backbone interact. energy: -0.061 local terms energy: -139.298509 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -47.095 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: 193 Temperature: 1.350000 Total energy: -512.911550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.911550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.023434 (E_RNA) where: Base-Base interactions energy: -374.908 where: short stacking energy: -141.273 Base-Backbone interact. energy: -0.209 local terms energy: -137.906698 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -43.779 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: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -571.884819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.884819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.069779 (E_RNA) where: Base-Base interactions energy: -401.069 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.058 local terms energy: -170.943076 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -36.174 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -559.404632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.404632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.821979 (E_RNA) where: Base-Base interactions energy: -402.791 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.089 local terms energy: -156.942630 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -48.756 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: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -556.820197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.820197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.245818 (E_RNA) where: Base-Base interactions energy: -391.603 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.005 local terms energy: -165.637272 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -49.187 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: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -550.568139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.568139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.855990 (E_RNA) where: Base-Base interactions energy: -400.331 where: short stacking energy: -151.962 Base-Backbone interact. energy: -0.006 local terms energy: -150.518182 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -535.565454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.565454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.855146 (E_RNA) where: Base-Base interactions energy: -389.395 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.025 local terms energy: -146.434902 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -44.940 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: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -536.587904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.587904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.034979 (E_RNA) where: Base-Base interactions energy: -382.477 where: short stacking energy: -154.476 Base-Backbone interact. energy: -0.635 local terms energy: -153.922760 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -530.210272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.210272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.630825 (E_RNA) where: Base-Base interactions energy: -376.662 where: short stacking energy: -148.276 Base-Backbone interact. energy: -0.080 local terms energy: -153.889630 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -514.230593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.230593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.806732 (E_RNA) where: Base-Base interactions energy: -382.015 where: short stacking energy: -145.771 Base-Backbone interact. energy: -0.006 local terms energy: -132.785854 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -44.139 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: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -519.474961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.474961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.050365 (E_RNA) where: Base-Base interactions energy: -376.944 where: short stacking energy: -149.313 Base-Backbone interact. energy: -0.251 local terms energy: -142.854964 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -503.633797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.633797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.883921 (E_RNA) where: Base-Base interactions energy: -367.340 where: short stacking energy: -140.128 Base-Backbone interact. energy: -0.118 local terms energy: -136.425945 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -42.880 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: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -569.754887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.754887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.209592 (E_RNA) where: Base-Base interactions energy: -403.782 where: short stacking energy: -163.552 Base-Backbone interact. energy: -0.084 local terms energy: -166.343367 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -48.720 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: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -559.063691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.063691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.503268 (E_RNA) where: Base-Base interactions energy: -395.716 where: short stacking energy: -158.388 Base-Backbone interact. energy: -0.031 local terms energy: -163.755934 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -47.242 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: 3, replica: 5 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -555.974707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.974707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.157495 (E_RNA) where: Base-Base interactions energy: -404.459 where: short stacking energy: -154.926 Base-Backbone interact. energy: -0.066 local terms energy: -151.632117 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -553.544614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.544614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.645809 (E_RNA) where: Base-Base interactions energy: -394.952 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.099 local terms energy: -158.595222 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -49.786 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: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -539.478488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.478488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.956256 (E_RNA) where: Base-Base interactions energy: -393.149 where: short stacking energy: -155.646 Base-Backbone interact. energy: -0.189 local terms energy: -146.618781 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -45.877 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: 6, replica: 8 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -539.795400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.795400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.310437 (E_RNA) where: Base-Base interactions energy: -388.114 where: short stacking energy: -153.607 Base-Backbone interact. energy: 0.664 local terms energy: -152.860043 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.515 (S_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: 195 Temperature: 1.200000 Total energy: -538.128081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.128081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.618553 (E_RNA) where: Base-Base interactions energy: -388.847 where: short stacking energy: -146.881 Base-Backbone interact. energy: -0.017 local terms energy: -149.753924 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -44.702 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: 3 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -526.055156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.055156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.218345 (E_RNA) where: Base-Base interactions energy: -392.230 where: short stacking energy: -151.763 Base-Backbone interact. energy: 0.599 local terms energy: -134.587418 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -520.233277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.233277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.619785 (E_RNA) where: Base-Base interactions energy: -379.666 where: short stacking energy: -146.641 Base-Backbone interact. energy: -0.134 local terms energy: -140.819938 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -46.110 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: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -500.939967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.939967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.026554 (E_RNA) where: Base-Base interactions energy: -366.019 where: short stacking energy: -147.410 Base-Backbone interact. energy: -0.061 local terms energy: -135.946323 where: bonds (distance) C4'-P energy: -24.999 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -43.542 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -568.591130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.591130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.817582 (E_RNA) where: Base-Base interactions energy: -404.408 where: short stacking energy: -158.497 Base-Backbone interact. energy: -0.123 local terms energy: -164.287104 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -45.803 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: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -568.114958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.114958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.212219 (E_RNA) where: Base-Base interactions energy: -406.996 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.063 local terms energy: -161.153032 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -559.021445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.021445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.339828 (E_RNA) where: Base-Base interactions energy: -408.651 where: short stacking energy: -159.777 Base-Backbone interact. energy: -0.060 local terms energy: -150.628702 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -545.267190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.267190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.420150 (E_RNA) where: Base-Base interactions energy: -391.889 where: short stacking energy: -150.792 Base-Backbone interact. energy: -0.002 local terms energy: -153.529881 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -47.002 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -541.580694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.580694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.621373 (E_RNA) where: Base-Base interactions energy: -396.977 where: short stacking energy: -154.387 Base-Backbone interact. energy: -0.012 local terms energy: -144.632634 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -536.939445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.939445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.336556 (E_RNA) where: Base-Base interactions energy: -397.668 where: short stacking energy: -159.548 Base-Backbone interact. energy: -0.072 local terms energy: -139.597076 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -524.461659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.461659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.779432 (E_RNA) where: Base-Base interactions energy: -379.189 where: short stacking energy: -148.396 Base-Backbone interact. energy: -0.113 local terms energy: -145.477289 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -534.161341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.161341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.448538 (E_RNA) where: Base-Base interactions energy: -398.492 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.076 local terms energy: -135.880273 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -511.726267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.726267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.161964 (E_RNA) where: Base-Base interactions energy: -377.185 where: short stacking energy: -159.225 Base-Backbone interact. energy: -0.013 local terms energy: -134.963687 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -44.217 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: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -496.166615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.166615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.631411 (E_RNA) where: Base-Base interactions energy: -367.026 where: short stacking energy: -140.383 Base-Backbone interact. energy: -0.438 local terms energy: -129.167297 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -43.362 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: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -567.091639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.091639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.467833 (E_RNA) where: Base-Base interactions energy: -405.800 where: short stacking energy: -162.377 Base-Backbone interact. energy: -1.202 local terms energy: -160.466647 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -50.444 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: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -570.664962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.664962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.705352 (E_RNA) where: Base-Base interactions energy: -407.333 where: short stacking energy: -156.331 Base-Backbone interact. energy: -0.014 local terms energy: -163.358973 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -48.935 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: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -550.550911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.550911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.624277 (E_RNA) where: Base-Base interactions energy: -396.006 where: short stacking energy: -155.716 Base-Backbone interact. energy: -0.005 local terms energy: -154.613358 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -47.819 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: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -547.776173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.776173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.989691 (E_RNA) where: Base-Base interactions energy: -399.310 where: short stacking energy: -153.951 Base-Backbone interact. energy: 0.266 local terms energy: -148.945457 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -45.486 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: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -551.811709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.811709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.008357 (E_RNA) where: Base-Base interactions energy: -404.839 where: short stacking energy: -156.661 Base-Backbone interact. energy: -0.004 local terms energy: -147.165142 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -46.391 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: 3 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -538.495505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.495505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.687951 (E_RNA) where: Base-Base interactions energy: -383.337 where: short stacking energy: -146.780 Base-Backbone interact. energy: -0.001 local terms energy: -155.350425 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -42.603 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: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -523.323532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.323532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.560852 (E_RNA) where: Base-Base interactions energy: -379.832 where: short stacking energy: -150.230 Base-Backbone interact. energy: -1.198 local terms energy: -142.531084 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -45.805 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: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -508.371501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.371501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.600771 (E_RNA) where: Base-Base interactions energy: -373.092 where: short stacking energy: -139.597 Base-Backbone interact. energy: -0.101 local terms energy: -135.407952 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -38.459 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: 9, replica: 9 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -514.982708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.982708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.285818 (E_RNA) where: Base-Base interactions energy: -381.979 where: short stacking energy: -146.626 Base-Backbone interact. energy: -0.097 local terms energy: -133.210039 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -508.115707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.115707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.622406 (E_RNA) where: Base-Base interactions energy: -367.692 where: short stacking energy: -149.448 Base-Backbone interact. energy: -0.020 local terms energy: -140.910481 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -576.495079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.495079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.532688 (E_RNA) where: Base-Base interactions energy: -411.650 where: short stacking energy: -161.664 Base-Backbone interact. energy: -0.084 local terms energy: -164.798848 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -50.509 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: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -578.158129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.158129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.245739 (E_RNA) where: Base-Base interactions energy: -408.576 where: short stacking energy: -159.171 Base-Backbone interact. energy: -0.030 local terms energy: -169.640616 where: bonds (distance) C4'-P energy: -32.336 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -559.923947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.923947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.048379 (E_RNA) where: Base-Base interactions energy: -398.922 where: short stacking energy: -153.170 Base-Backbone interact. energy: -0.899 local terms energy: -160.227220 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -48.255 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: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -556.272540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.272540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.621674 (E_RNA) where: Base-Base interactions energy: -399.458 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.036 local terms energy: -157.127819 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -49.032 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -547.695175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.695175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.003628 (E_RNA) where: Base-Base interactions energy: -389.626 where: short stacking energy: -154.404 Base-Backbone interact. energy: -0.020 local terms energy: -158.357043 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -47.929 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: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -540.606390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.606390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.740347 (E_RNA) where: Base-Base interactions energy: -388.695 where: short stacking energy: -151.292 Base-Backbone interact. energy: -0.001 local terms energy: -152.043849 where: bonds (distance) C4'-P energy: -29.352 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -43.713 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: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -536.114030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.114030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.553234 (E_RNA) where: Base-Base interactions energy: -387.824 where: short stacking energy: -152.099 Base-Backbone interact. energy: -0.013 local terms energy: -148.716670 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -47.101 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: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -499.969668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.969668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.431949 (E_RNA) where: Base-Base interactions energy: -373.345 where: short stacking energy: -147.651 Base-Backbone interact. energy: 0.790 local terms energy: -127.876970 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -40.752 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: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -510.769775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.769775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.487163 (E_RNA) where: Base-Base interactions energy: -369.660 where: short stacking energy: -142.499 Base-Backbone interact. energy: -0.011 local terms energy: -141.815663 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: 0.717 (S_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: 198 Temperature: 1.350000 Total energy: -508.956605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.956605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.753523 (E_RNA) where: Base-Base interactions energy: -369.202 where: short stacking energy: -142.640 Base-Backbone interact. energy: 0.243 local terms energy: -140.793626 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 0.797 (S_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: 199 Temperature: 0.900000 Total energy: -567.573582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.573582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.885288 (E_RNA) where: Base-Base interactions energy: -411.732 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.127 local terms energy: -156.026556 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -49.630 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: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -566.950104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.950104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.141363 (E_RNA) where: Base-Base interactions energy: -403.733 where: short stacking energy: -156.134 Base-Backbone interact. energy: -0.147 local terms energy: -163.261392 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -47.749 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: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -554.969254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.969254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.580536 (E_RNA) where: Base-Base interactions energy: -394.504 where: short stacking energy: -157.573 Base-Backbone interact. energy: 0.353 local terms energy: -161.429519 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -48.219 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -546.859011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.859011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.152228 (E_RNA) where: Base-Base interactions energy: -384.940 where: short stacking energy: -153.310 Base-Backbone interact. energy: -0.101 local terms energy: -162.111813 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -49.158 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: 5, replica: 4 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -541.818596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.818596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.309154 (E_RNA) where: Base-Base interactions energy: -388.218 where: short stacking energy: -149.328 Base-Backbone interact. energy: -0.010 local terms energy: -154.081961 where: bonds (distance) C4'-P energy: -28.821 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -539.196144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.196144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.585789 (E_RNA) where: Base-Base interactions energy: -385.017 where: short stacking energy: -149.935 Base-Backbone interact. energy: -0.008 local terms energy: -154.561138 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -43.413 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: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -532.424702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.424702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.619303 (E_RNA) where: Base-Base interactions energy: -380.784 where: short stacking energy: -148.070 Base-Backbone interact. energy: -0.307 local terms energy: -151.527662 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -47.057 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -522.897777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.897777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.278969 (E_RNA) where: Base-Base interactions energy: -378.106 where: short stacking energy: -145.063 Base-Backbone interact. energy: -0.244 local terms energy: -144.929628 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -44.931 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -525.185454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.185454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.534583 (E_RNA) where: Base-Base interactions energy: -374.246 where: short stacking energy: -138.525 Base-Backbone interact. energy: 0.081 local terms energy: -151.369861 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -49.702 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: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -504.485268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.485268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.721820 (E_RNA) where: Base-Base interactions energy: -377.296 where: short stacking energy: -147.531 Base-Backbone interact. energy: 3.012 local terms energy: -130.438505 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -45.974 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: 1, replica: 7 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -570.589911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.589911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.762431 (E_RNA) where: Base-Base interactions energy: -411.758 where: short stacking energy: -164.366 Base-Backbone interact. energy: -0.416 local terms energy: -158.588282 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -47.269 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: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -567.202485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.202485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.421001 (E_RNA) where: Base-Base interactions energy: -403.784 where: short stacking energy: -159.589 Base-Backbone interact. energy: -0.159 local terms energy: -163.478690 where: bonds (distance) C4'-P energy: -30.626 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -48.273 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: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -556.866831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.866831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.261849 (E_RNA) where: Base-Base interactions energy: -402.472 where: short stacking energy: -149.026 Base-Backbone interact. energy: -0.397 local terms energy: -154.393380 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -49.515 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: 4, replica: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -544.284109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.284109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.988313 (E_RNA) where: Base-Base interactions energy: -386.629 where: short stacking energy: -149.180 Base-Backbone interact. energy: -0.024 local terms energy: -158.335069 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.704 (S_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: 200 Temperature: 1.100000 Total energy: -544.055834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.055834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.544886 (E_RNA) where: Base-Base interactions energy: -393.474 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.042 local terms energy: -151.028022 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -537.549151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.549151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.129798 (E_RNA) where: Base-Base interactions energy: -387.369 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.015 local terms energy: -150.745555 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -523.211562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.211562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.905009 (E_RNA) where: Base-Base interactions energy: -383.811 where: short stacking energy: -147.899 Base-Backbone interact. energy: -0.150 local terms energy: -139.944157 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -525.765034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.765034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.172365 (E_RNA) where: Base-Base interactions energy: -379.958 where: short stacking energy: -145.035 Base-Backbone interact. energy: -0.003 local terms energy: -146.211000 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -49.384 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -518.531424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.531424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.667975 (E_RNA) where: Base-Base interactions energy: -377.227 where: short stacking energy: -140.514 Base-Backbone interact. energy: -0.027 local terms energy: -141.414319 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -47.890 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: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -508.708713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.708713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.433115 (E_RNA) where: Base-Base interactions energy: -364.635 where: short stacking energy: -145.450 Base-Backbone interact. energy: -0.827 local terms energy: -143.970917 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -576.900426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.900426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.970159 (E_RNA) where: Base-Base interactions energy: -419.653 where: short stacking energy: -164.411 Base-Backbone interact. energy: -0.844 local terms energy: -156.472820 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -50.526 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: 201 Temperature: 0.950000 Total energy: -561.413524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.413524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.518016 (E_RNA) where: Base-Base interactions energy: -399.883 where: short stacking energy: -157.562 Base-Backbone interact. energy: -0.586 local terms energy: -161.049835 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -45.581 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: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -549.453535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.453535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.728254 (E_RNA) where: Base-Base interactions energy: -397.743 where: short stacking energy: -160.649 Base-Backbone interact. energy: -0.107 local terms energy: -151.878352 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -46.546 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: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -537.183454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.183454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.454919 (E_RNA) where: Base-Base interactions energy: -383.807 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.045 local terms energy: -153.602760 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -43.737 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -550.642898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.642898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.135128 (E_RNA) where: Base-Base interactions energy: -396.461 where: short stacking energy: -150.373 Base-Backbone interact. energy: -0.007 local terms energy: -154.666950 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -536.548456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.548456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.770828 (E_RNA) where: Base-Base interactions energy: -393.224 where: short stacking energy: -153.387 Base-Backbone interact. energy: -0.048 local terms energy: -143.498979 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -43.760 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: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -548.226915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.226915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.040803 (E_RNA) where: Base-Base interactions energy: -402.221 where: short stacking energy: -159.434 Base-Backbone interact. energy: -0.194 local terms energy: -146.625245 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.814 (S_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: 201 Temperature: 1.250000 Total energy: -521.019997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.019997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.394988 (E_RNA) where: Base-Base interactions energy: -384.575 where: short stacking energy: -148.245 Base-Backbone interact. energy: -0.876 local terms energy: -135.944283 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -43.189 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: 9, replica: 9 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -509.120390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.120390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.779985 (E_RNA) where: Base-Base interactions energy: -369.002 where: short stacking energy: -148.674 Base-Backbone interact. energy: 0.151 local terms energy: -140.929828 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -43.825 Dist. restrs. and SS energy: 0.660 (S_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: 201 Temperature: 1.350000 Total energy: -514.995722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.995722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.452103 (E_RNA) where: Base-Base interactions energy: -365.425 where: short stacking energy: -137.282 Base-Backbone interact. energy: 0.549 local terms energy: -150.576422 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -580.055571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.055571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.163630 (E_RNA) where: Base-Base interactions energy: -414.208 where: short stacking energy: -163.183 Base-Backbone interact. energy: 1.556 local terms energy: -167.511769 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -49.302 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: 5 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -564.672357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.672357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.744287 (E_RNA) where: Base-Base interactions energy: -404.163 where: short stacking energy: -158.442 Base-Backbone interact. energy: -0.008 local terms energy: -160.573238 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -35.968 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -47.659 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: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -559.787585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.787585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.062240 (E_RNA) where: Base-Base interactions energy: -406.773 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.005 local terms energy: -153.284874 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -47.312 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: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -548.205969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.205969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.365729 (E_RNA) where: Base-Base interactions energy: -405.973 where: short stacking energy: -156.614 Base-Backbone interact. energy: -0.157 local terms energy: -142.235156 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -42.454 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: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -547.611801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.611801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.068970 (E_RNA) where: Base-Base interactions energy: -392.659 where: short stacking energy: -155.054 Base-Backbone interact. energy: -0.084 local terms energy: -155.326665 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 0.457 (S_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: 202 Temperature: 1.150000 Total energy: -534.382316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.382316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.670834 (E_RNA) where: Base-Base interactions energy: -395.618 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.174 local terms energy: -138.878501 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -46.556 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: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -522.997384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.997384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.519738 (E_RNA) where: Base-Base interactions energy: -371.834 where: short stacking energy: -141.963 Base-Backbone interact. energy: 1.166 local terms energy: -152.852045 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -535.530084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.530084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.901496 (E_RNA) where: Base-Base interactions energy: -382.442 where: short stacking energy: -153.184 Base-Backbone interact. energy: -0.270 local terms energy: -153.189910 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -47.802 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: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -514.411751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.411751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.215730 (E_RNA) where: Base-Base interactions energy: -371.493 where: short stacking energy: -146.972 Base-Backbone interact. energy: -0.529 local terms energy: -143.194639 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -504.236743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.236743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.150634 (E_RNA) where: Base-Base interactions energy: -363.439 where: short stacking energy: -143.712 Base-Backbone interact. energy: -0.023 local terms energy: -141.689058 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -43.684 Dist. restrs. and SS energy: 0.914 (S_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: 203 Temperature: 0.900000 Total energy: -577.775897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.775897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.860047 (E_RNA) where: Base-Base interactions energy: -411.332 where: short stacking energy: -157.033 Base-Backbone interact. energy: -0.044 local terms energy: -166.484745 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -49.305 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: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -555.643169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.643169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.716569 (E_RNA) where: Base-Base interactions energy: -398.477 where: short stacking energy: -155.381 Base-Backbone interact. energy: -0.103 local terms energy: -157.136247 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -49.262 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: 5 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -558.123619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.123619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.439172 (E_RNA) where: Base-Base interactions energy: -400.097 where: short stacking energy: -152.772 Base-Backbone interact. energy: -0.141 local terms energy: -158.201251 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -47.935 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: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -547.138079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.138079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.434494 (E_RNA) where: Base-Base interactions energy: -395.840 where: short stacking energy: -158.837 Base-Backbone interact. energy: -0.043 local terms energy: -151.551358 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -46.716 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: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -541.044213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.044213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.572918 (E_RNA) where: Base-Base interactions energy: -390.192 where: short stacking energy: -155.533 Base-Backbone interact. energy: -0.608 local terms energy: -150.772870 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -44.483 Dist. restrs. and SS energy: 0.529 (S_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: 203 Temperature: 1.150000 Total energy: -534.878216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.878216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.579101 (E_RNA) where: Base-Base interactions energy: -380.423 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.272 local terms energy: -154.884101 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.701 (S_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: 203 Temperature: 1.200000 Total energy: -524.525000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.525000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.773392 (E_RNA) where: Base-Base interactions energy: -384.397 where: short stacking energy: -146.846 Base-Backbone interact. energy: -0.013 local terms energy: -140.363397 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -527.949204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.949204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.037834 (E_RNA) where: Base-Base interactions energy: -384.689 where: short stacking energy: -147.585 Base-Backbone interact. energy: -0.001 local terms energy: -143.347694 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -46.438 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: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -514.796503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.796503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.295571 (E_RNA) where: Base-Base interactions energy: -377.332 where: short stacking energy: -146.314 Base-Backbone interact. energy: -0.158 local terms energy: -137.805699 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -508.345676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.345676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.666410 (E_RNA) where: Base-Base interactions energy: -376.005 where: short stacking energy: -150.624 Base-Backbone interact. energy: -0.012 local terms energy: -132.649654 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -43.644 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: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -571.824197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.824197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.105368 (E_RNA) where: Base-Base interactions energy: -401.077 where: short stacking energy: -155.208 Base-Backbone interact. energy: -0.449 local terms energy: -170.579048 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -33.789 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: -48.624 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: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -568.826882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.826882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.084995 (E_RNA) where: Base-Base interactions energy: -404.930 where: short stacking energy: -157.454 Base-Backbone interact. energy: -0.015 local terms energy: -164.140333 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -26.575 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -547.863553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.863553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.264943 (E_RNA) where: Base-Base interactions energy: -401.167 where: short stacking energy: -156.544 Base-Backbone interact. energy: -0.012 local terms energy: -147.085854 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -44.867 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: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -556.161990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.161990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.297230 (E_RNA) where: Base-Base interactions energy: -406.165 where: short stacking energy: -154.681 Base-Backbone interact. energy: -0.001 local terms energy: -150.131538 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -534.361134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.361134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.628242 (E_RNA) where: Base-Base interactions energy: -379.914 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.082 local terms energy: -154.632039 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -43.686 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: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -534.060671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.060671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.289631 (E_RNA) where: Base-Base interactions energy: -394.240 where: short stacking energy: -143.593 Base-Backbone interact. energy: -0.006 local terms energy: -140.044179 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -45.846 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: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -533.205392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.205392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.427045 (E_RNA) where: Base-Base interactions energy: -386.514 where: short stacking energy: -152.499 Base-Backbone interact. energy: -0.002 local terms energy: -146.911187 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -46.632 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: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -517.352517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.352517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.942094 (E_RNA) where: Base-Base interactions energy: -377.574 where: short stacking energy: -150.321 Base-Backbone interact. energy: -0.022 local terms energy: -140.346287 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -44.868 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -518.894301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.894301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.403379 (E_RNA) where: Base-Base interactions energy: -379.562 where: short stacking energy: -147.607 Base-Backbone interact. energy: -0.674 local terms energy: -139.167605 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -506.522120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.522120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.090901 (E_RNA) where: Base-Base interactions energy: -367.266 where: short stacking energy: -144.882 Base-Backbone interact. energy: -0.367 local terms energy: -139.457984 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -48.317 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: 1, replica: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -574.809031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.809031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.037972 (E_RNA) where: Base-Base interactions energy: -417.286 where: short stacking energy: -166.786 Base-Backbone interact. energy: -0.004 local terms energy: -157.747570 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -50.025 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -564.574702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.574702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.854661 (E_RNA) where: Base-Base interactions energy: -400.633 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.105 local terms energy: -164.116803 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -48.194 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: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -552.970241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.970241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.194077 (E_RNA) where: Base-Base interactions energy: -396.569 where: short stacking energy: -155.555 Base-Backbone interact. energy: -0.106 local terms energy: -156.519820 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -549.813860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.813860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.007046 (E_RNA) where: Base-Base interactions energy: -396.050 where: short stacking energy: -149.150 Base-Backbone interact. energy: -0.131 local terms energy: -153.825887 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -539.518902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.518902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.778929 (E_RNA) where: Base-Base interactions energy: -395.219 where: short stacking energy: -156.478 Base-Backbone interact. energy: 1.457 local terms energy: -146.017160 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -45.921 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: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -537.700106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.700106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.045494 (E_RNA) where: Base-Base interactions energy: -380.728 where: short stacking energy: -149.022 Base-Backbone interact. energy: -0.093 local terms energy: -157.225246 where: bonds (distance) C4'-P energy: -26.915 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -47.822 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: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -536.390559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.390559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.645815 (E_RNA) where: Base-Base interactions energy: -389.543 where: short stacking energy: -150.657 Base-Backbone interact. energy: -0.158 local terms energy: -146.944644 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -511.781386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.781386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.122191 (E_RNA) where: Base-Base interactions energy: -377.951 where: short stacking energy: -149.157 Base-Backbone interact. energy: 0.490 local terms energy: -134.661503 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -43.134 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: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -508.911930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.911930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.477116 (E_RNA) where: Base-Base interactions energy: -366.425 where: short stacking energy: -140.927 Base-Backbone interact. energy: -0.039 local terms energy: -143.012778 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -509.446043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.446043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.543416 (E_RNA) where: Base-Base interactions energy: -370.166 where: short stacking energy: -139.281 Base-Backbone interact. energy: -0.112 local terms energy: -139.265426 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -44.558 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: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -569.742152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.742152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.798209 (E_RNA) where: Base-Base interactions energy: -411.024 where: short stacking energy: -163.577 Base-Backbone interact. energy: -0.007 local terms energy: -158.767255 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -47.839 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: 206 Temperature: 0.950000 Total energy: -565.387816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.387816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.475249 (E_RNA) where: Base-Base interactions energy: -407.725 where: short stacking energy: -158.043 Base-Backbone interact. energy: -0.059 local terms energy: -157.691192 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -44.933 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: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -555.692752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.692752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.964861 (E_RNA) where: Base-Base interactions energy: -398.749 where: short stacking energy: -156.063 Base-Backbone interact. energy: -0.042 local terms energy: -157.173385 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -547.827190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.827190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.339369 (E_RNA) where: Base-Base interactions energy: -393.590 where: short stacking energy: -153.293 Base-Backbone interact. energy: 0.153 local terms energy: -154.902181 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -545.762388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.762388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.187439 (E_RNA) where: Base-Base interactions energy: -390.029 where: short stacking energy: -148.321 Base-Backbone interact. energy: -0.021 local terms energy: -156.137462 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -45.595 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: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -541.065902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.065902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.477746 (E_RNA) where: Base-Base interactions energy: -391.684 where: short stacking energy: -149.954 Base-Backbone interact. energy: -0.007 local terms energy: -149.786098 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -47.747 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: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -538.234120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.234120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.661980 (E_RNA) where: Base-Base interactions energy: -393.757 where: short stacking energy: -151.598 Base-Backbone interact. energy: -0.147 local terms energy: -144.757776 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -516.861364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.861364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.745676 (E_RNA) where: Base-Base interactions energy: -379.777 where: short stacking energy: -149.665 Base-Backbone interact. energy: -0.002 local terms energy: -137.966700 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.884 (S_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: 206 Temperature: 1.300000 Total energy: -515.504200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.504200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.901859 (E_RNA) where: Base-Base interactions energy: -376.038 where: short stacking energy: -147.080 Base-Backbone interact. energy: 0.985 local terms energy: -140.849037 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -46.700 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: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -509.866305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.866305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.289947 (E_RNA) where: Base-Base interactions energy: -363.735 where: short stacking energy: -140.290 Base-Backbone interact. energy: -0.043 local terms energy: -146.512249 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -44.131 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -573.620636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.620636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.220748 (E_RNA) where: Base-Base interactions energy: -410.871 where: short stacking energy: -168.086 Base-Backbone interact. energy: -0.021 local terms energy: -163.328232 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -48.125 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -567.629698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.629698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.692409 (E_RNA) where: Base-Base interactions energy: -412.182 where: short stacking energy: -165.604 Base-Backbone interact. energy: -0.097 local terms energy: -155.413601 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -47.919 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: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -558.792344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.792344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.205731 (E_RNA) where: Base-Base interactions energy: -397.421 where: short stacking energy: -155.976 Base-Backbone interact. energy: -0.030 local terms energy: -161.754810 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -36.808 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -561.314186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.314186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.846877 (E_RNA) where: Base-Base interactions energy: -403.209 where: short stacking energy: -163.055 Base-Backbone interact. energy: 0.010 local terms energy: -158.648321 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -48.708 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: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -550.226219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.226219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.486205 (E_RNA) where: Base-Base interactions energy: -391.263 where: short stacking energy: -154.485 Base-Backbone interact. energy: -0.594 local terms energy: -158.629933 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -47.164 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: 6, replica: 9 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -534.772919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.772919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.002420 (E_RNA) where: Base-Base interactions energy: -383.644 where: short stacking energy: -151.734 Base-Backbone interact. energy: -0.012 local terms energy: -151.345624 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -516.346373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.346373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.710239 (E_RNA) where: Base-Base interactions energy: -370.184 where: short stacking energy: -147.000 Base-Backbone interact. energy: -0.694 local terms energy: -145.831721 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -515.194989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.194989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.010727 (E_RNA) where: Base-Base interactions energy: -377.206 where: short stacking energy: -149.595 Base-Backbone interact. energy: -0.044 local terms energy: -138.760414 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.816 (S_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: 207 Temperature: 1.300000 Total energy: -514.648099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.648099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.905964 (E_RNA) where: Base-Base interactions energy: -370.340 where: short stacking energy: -143.169 Base-Backbone interact. energy: 0.968 local terms energy: -145.533620 where: bonds (distance) C4'-P energy: -25.101 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -42.756 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: 207 Temperature: 1.350000 Total energy: -493.910162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.910162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.456349 (E_RNA) where: Base-Base interactions energy: -370.112 where: short stacking energy: -139.255 Base-Backbone interact. energy: -0.012 local terms energy: -124.332192 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -40.944 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -575.575050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.575050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.920485 (E_RNA) where: Base-Base interactions energy: -409.925 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.027 local terms energy: -165.968821 where: bonds (distance) C4'-P energy: -33.955 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -567.378197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.378197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.514947 (E_RNA) where: Base-Base interactions energy: -406.209 where: short stacking energy: -161.045 Base-Backbone interact. energy: -0.048 local terms energy: -161.258093 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -47.046 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: 208 Temperature: 1.000000 Total energy: -564.956060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.956060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.123654 (E_RNA) where: Base-Base interactions energy: -415.081 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.026 local terms energy: -150.016424 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -49.401 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: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -550.749487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.749487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.861754 (E_RNA) where: Base-Base interactions energy: -391.536 where: short stacking energy: -151.021 Base-Backbone interact. energy: -0.003 local terms energy: -159.322855 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -47.471 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: 208 Temperature: 1.100000 Total energy: -544.325254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.325254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.578200 (E_RNA) where: Base-Base interactions energy: -386.396 where: short stacking energy: -152.890 Base-Backbone interact. energy: -0.389 local terms energy: -157.792948 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -541.657154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.657154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.899537 (E_RNA) where: Base-Base interactions energy: -387.679 where: short stacking energy: -148.975 Base-Backbone interact. energy: -0.075 local terms energy: -154.146055 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -45.765 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -527.594315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.594315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.564022 (E_RNA) where: Base-Base interactions energy: -377.821 where: short stacking energy: -147.861 Base-Backbone interact. energy: -0.048 local terms energy: -150.694758 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -521.829767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.829767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.968062 (E_RNA) where: Base-Base interactions energy: -369.925 where: short stacking energy: -137.610 Base-Backbone interact. energy: -0.055 local terms energy: -151.988377 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -522.109320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.109320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.471125 (E_RNA) where: Base-Base interactions energy: -387.410 where: short stacking energy: -147.244 Base-Backbone interact. energy: -0.008 local terms energy: -135.052627 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -512.355229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.355229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.660975 (E_RNA) where: Base-Base interactions energy: -367.949 where: short stacking energy: -135.620 Base-Backbone interact. energy: -0.340 local terms energy: -144.372111 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -585.394897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.394897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.651649 (E_RNA) where: Base-Base interactions energy: -412.708 where: short stacking energy: -159.603 Base-Backbone interact. energy: 0.025 local terms energy: -172.968829 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -36.646 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -50.151 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: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -563.798509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.798509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.172953 (E_RNA) where: Base-Base interactions energy: -400.723 where: short stacking energy: -158.745 Base-Backbone interact. energy: -0.077 local terms energy: -163.372645 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -46.607 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: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -561.623334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.623334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.889144 (E_RNA) where: Base-Base interactions energy: -398.052 where: short stacking energy: -157.270 Base-Backbone interact. energy: -0.042 local terms energy: -163.795956 where: bonds (distance) C4'-P energy: -29.479 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -48.625 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: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -555.894153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.894153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.344356 (E_RNA) where: Base-Base interactions energy: -400.261 where: short stacking energy: -152.683 Base-Backbone interact. energy: -0.021 local terms energy: -156.061672 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -49.187 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: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -543.928625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.928625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.264260 (E_RNA) where: Base-Base interactions energy: -382.318 where: short stacking energy: -150.178 Base-Backbone interact. energy: -0.005 local terms energy: -161.941218 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -46.318 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -542.163429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.163429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.517138 (E_RNA) where: Base-Base interactions energy: -394.599 where: short stacking energy: -154.513 Base-Backbone interact. energy: -0.241 local terms energy: -147.676947 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -20.669 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -536.936360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.936360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.421779 (E_RNA) where: Base-Base interactions energy: -395.535 where: short stacking energy: -151.522 Base-Backbone interact. energy: -0.129 local terms energy: -141.757367 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -47.124 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: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -521.650394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.650394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.791510 (E_RNA) where: Base-Base interactions energy: -385.487 where: short stacking energy: -142.012 Base-Backbone interact. energy: 2.292 local terms energy: -138.596389 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -45.725 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: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -525.299846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.299846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.455861 (E_RNA) where: Base-Base interactions energy: -393.085 where: short stacking energy: -152.461 Base-Backbone interact. energy: 0.401 local terms energy: -132.771314 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -44.826 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: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -517.443098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.443098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.954557 (E_RNA) where: Base-Base interactions energy: -375.536 where: short stacking energy: -147.471 Base-Backbone interact. energy: -0.276 local terms energy: -142.142327 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -569.082503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.082503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.406917 (E_RNA) where: Base-Base interactions energy: -406.162 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.063 local terms energy: -163.181553 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -48.418 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: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -558.139118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.139118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.686232 (E_RNA) where: Base-Base interactions energy: -389.763 where: short stacking energy: -155.662 Base-Backbone interact. energy: -0.012 local terms energy: -168.910943 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -556.220424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.220424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.271957 (E_RNA) where: Base-Base interactions energy: -407.660 where: short stacking energy: -159.183 Base-Backbone interact. energy: -0.045 local terms energy: -148.566707 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -46.135 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: 3 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -550.510178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.510178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.853352 (E_RNA) where: Base-Base interactions energy: -398.683 where: short stacking energy: -155.288 Base-Backbone interact. energy: -0.407 local terms energy: -151.763678 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -50.195 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -548.393258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.393258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.626846 (E_RNA) where: Base-Base interactions energy: -399.328 where: short stacking energy: -161.136 Base-Backbone interact. energy: -0.097 local terms energy: -149.201764 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -48.150 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -532.509480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.509480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.663942 (E_RNA) where: Base-Base interactions energy: -377.161 where: short stacking energy: -145.980 Base-Backbone interact. energy: -0.141 local terms energy: -155.361460 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -537.071642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.071642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.581167 (E_RNA) where: Base-Base interactions energy: -389.179 where: short stacking energy: -147.305 Base-Backbone interact. energy: -0.006 local terms energy: -148.395895 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -513.247712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.247712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.523692 (E_RNA) where: Base-Base interactions energy: -369.340 where: short stacking energy: -141.520 Base-Backbone interact. energy: -0.301 local terms energy: -143.883117 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -45.294 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: 4 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -529.955304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.955304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.302600 (E_RNA) where: Base-Base interactions energy: -379.953 where: short stacking energy: -145.206 Base-Backbone interact. energy: -0.106 local terms energy: -150.244242 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -42.586 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: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -499.532876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.532876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.227726 (E_RNA) where: Base-Base interactions energy: -367.504 where: short stacking energy: -143.032 Base-Backbone interact. energy: -0.030 local terms energy: -132.693616 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.695 (S_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: 211 Temperature: 0.900000 Total energy: -570.245175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.245175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.432540 (E_RNA) where: Base-Base interactions energy: -406.191 where: short stacking energy: -165.688 Base-Backbone interact. energy: -0.048 local terms energy: -164.194095 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -50.841 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -572.042746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.042746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.118666 (E_RNA) where: Base-Base interactions energy: -404.053 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.001 local terms energy: -168.065265 where: bonds (distance) C4'-P energy: -32.647 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -48.982 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: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -564.176198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.176198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.312822 (E_RNA) where: Base-Base interactions energy: -408.138 where: short stacking energy: -158.833 Base-Backbone interact. energy: -0.014 local terms energy: -156.160621 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -48.330 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: 4, replica: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -547.799948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.799948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.938346 (E_RNA) where: Base-Base interactions energy: -388.126 where: short stacking energy: -154.136 Base-Backbone interact. energy: -0.007 local terms energy: -159.804894 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -46.338 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: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -543.138592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.138592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.784619 (E_RNA) where: Base-Base interactions energy: -395.790 where: short stacking energy: -155.764 Base-Backbone interact. energy: -0.560 local terms energy: -147.434286 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.646 (S_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: 211 Temperature: 1.150000 Total energy: -537.659609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.659609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.844507 (E_RNA) where: Base-Base interactions energy: -389.562 where: short stacking energy: -153.121 Base-Backbone interact. energy: 0.251 local terms energy: -148.532916 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -44.916 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: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -534.008341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.008341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.227328 (E_RNA) where: Base-Base interactions energy: -384.338 where: short stacking energy: -150.441 Base-Backbone interact. energy: -0.117 local terms energy: -149.772672 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -519.593354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.593354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.678421 (E_RNA) where: Base-Base interactions energy: -386.369 where: short stacking energy: -151.051 Base-Backbone interact. energy: 1.150 local terms energy: -134.459978 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -41.669 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: 5 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -526.583390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.583390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.751922 (E_RNA) where: Base-Base interactions energy: -384.056 where: short stacking energy: -144.577 Base-Backbone interact. energy: 0.898 local terms energy: -143.593258 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -45.242 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -512.834098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.834098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.096912 (E_RNA) where: Base-Base interactions energy: -378.815 where: short stacking energy: -144.829 Base-Backbone interact. energy: -0.037 local terms energy: -134.244560 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -44.460 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: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -571.754449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.754449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.993361 (E_RNA) where: Base-Base interactions energy: -408.733 where: short stacking energy: -159.473 Base-Backbone interact. energy: -0.324 local terms energy: -162.937089 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -565.894460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.894460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.066761 (E_RNA) where: Base-Base interactions energy: -410.688 where: short stacking energy: -155.679 Base-Backbone interact. energy: -0.028 local terms energy: -155.350011 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -43.236 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: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -559.348709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.348709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.543635 (E_RNA) where: Base-Base interactions energy: -406.022 where: short stacking energy: -155.729 Base-Backbone interact. energy: 0.476 local terms energy: -153.997970 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -47.633 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: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -553.999986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.999986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.293861 (E_RNA) where: Base-Base interactions energy: -397.037 where: short stacking energy: -155.738 Base-Backbone interact. energy: -0.022 local terms energy: -157.235283 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -46.737 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: 212 Temperature: 1.100000 Total energy: -542.166317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.166317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.459725 (E_RNA) where: Base-Base interactions energy: -391.320 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.008 local terms energy: -151.131940 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -539.136549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.136549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.183061 (E_RNA) where: Base-Base interactions energy: -388.364 where: short stacking energy: -151.272 Base-Backbone interact. energy: -0.321 local terms energy: -150.497993 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -48.841 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: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -523.257237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.257237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.461442 (E_RNA) where: Base-Base interactions energy: -382.001 where: short stacking energy: -148.092 Base-Backbone interact. energy: 0.133 local terms energy: -141.593049 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -530.687981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.687981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.374474 (E_RNA) where: Base-Base interactions energy: -385.900 where: short stacking energy: -150.213 Base-Backbone interact. energy: -0.309 local terms energy: -145.165159 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.686 (S_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: 212 Temperature: 1.300000 Total energy: -526.254972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.254972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.885128 (E_RNA) where: Base-Base interactions energy: -374.887 where: short stacking energy: -145.191 Base-Backbone interact. energy: -0.088 local terms energy: -151.910049 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -45.957 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -500.590278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.590278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.207255 (E_RNA) where: Base-Base interactions energy: -365.062 where: short stacking energy: -141.208 Base-Backbone interact. energy: -0.001 local terms energy: -136.143519 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -565.871202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.871202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.091091 (E_RNA) where: Base-Base interactions energy: -400.685 where: short stacking energy: -157.165 Base-Backbone interact. energy: -0.001 local terms energy: -165.405926 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -24.596 tors. eta vs tors. theta energy: -49.872 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: 2, replica: 7 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -565.663585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.663585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.039136 (E_RNA) where: Base-Base interactions energy: -401.055 where: short stacking energy: -156.469 Base-Backbone interact. energy: -0.048 local terms energy: -164.935566 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -45.809 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: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -560.777739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.777739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.824639 (E_RNA) where: Base-Base interactions energy: -406.582 where: short stacking energy: -162.370 Base-Backbone interact. energy: -0.009 local terms energy: -154.233573 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -44.504 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: 1 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -554.959035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.959035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.037874 (E_RNA) where: Base-Base interactions energy: -390.456 where: short stacking energy: -153.857 Base-Backbone interact. energy: -0.126 local terms energy: -164.456261 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -37.634 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -45.623 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: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -553.543184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.543184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.936309 (E_RNA) where: Base-Base interactions energy: -398.103 where: short stacking energy: -151.004 Base-Backbone interact. energy: -0.228 local terms energy: -155.605637 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -47.317 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: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -542.830498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.830498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.973037 (E_RNA) where: Base-Base interactions energy: -396.780 where: short stacking energy: -154.398 Base-Backbone interact. energy: -0.003 local terms energy: -146.190264 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -47.678 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -526.003524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.003524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.365717 (E_RNA) where: Base-Base interactions energy: -364.529 where: short stacking energy: -145.338 Base-Backbone interact. energy: -0.049 local terms energy: -161.787869 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -524.395496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.395496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.620721 (E_RNA) where: Base-Base interactions energy: -376.827 where: short stacking energy: -144.147 Base-Backbone interact. energy: -0.007 local terms energy: -147.786932 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -27.484 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -40.929 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: 9, replica: 4 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -517.489403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.489403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.936697 (E_RNA) where: Base-Base interactions energy: -374.636 where: short stacking energy: -144.676 Base-Backbone interact. energy: -0.240 local terms energy: -143.061601 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -43.766 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: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -501.432339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.432339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.838317 (E_RNA) where: Base-Base interactions energy: -364.375 where: short stacking energy: -140.722 Base-Backbone interact. energy: -0.189 local terms energy: -137.274111 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -42.590 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: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -573.534746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.534746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.662420 (E_RNA) where: Base-Base interactions energy: -408.755 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.105 local terms energy: -164.801933 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -47.676 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: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -566.728887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.728887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.987932 (E_RNA) where: Base-Base interactions energy: -408.919 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.003 local terms energy: -158.065782 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -547.124157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.124157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.438933 (E_RNA) where: Base-Base interactions energy: -387.202 where: short stacking energy: -144.886 Base-Backbone interact. energy: -0.098 local terms energy: -160.139375 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -26.622 tors. eta vs tors. theta energy: -46.024 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: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -551.411985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.411985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.799290 (E_RNA) where: Base-Base interactions energy: -402.955 where: short stacking energy: -152.452 Base-Backbone interact. energy: -0.150 local terms energy: -148.693778 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -47.290 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -541.616495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.616495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.263927 (E_RNA) where: Base-Base interactions energy: -385.519 where: short stacking energy: -151.874 Base-Backbone interact. energy: 1.712 local terms energy: -158.456927 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -31.095 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -48.120 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: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -539.257843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.257843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.507524 (E_RNA) where: Base-Base interactions energy: -389.679 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.012 local terms energy: -149.816320 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -51.063 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -534.177271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.177271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.532597 (E_RNA) where: Base-Base interactions energy: -392.804 where: short stacking energy: -146.028 Base-Backbone interact. energy: -0.893 local terms energy: -140.835083 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -47.093 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: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -519.853370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.853370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.306991 (E_RNA) where: Base-Base interactions energy: -376.510 where: short stacking energy: -145.797 Base-Backbone interact. energy: -0.194 local terms energy: -143.602526 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -42.638 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -525.656253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.656253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.142517 (E_RNA) where: Base-Base interactions energy: -374.301 where: short stacking energy: -143.965 Base-Backbone interact. energy: -0.015 local terms energy: -151.826617 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -47.045 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: 10, replica: 4 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -511.928140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.928140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.273659 (E_RNA) where: Base-Base interactions energy: -377.739 where: short stacking energy: -148.955 Base-Backbone interact. energy: -0.047 local terms energy: -134.487106 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -48.587 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: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -577.757416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.757416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.779718 (E_RNA) where: Base-Base interactions energy: -411.803 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.035 local terms energy: -165.942342 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -47.826 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: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -558.492968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.492968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.625998 (E_RNA) where: Base-Base interactions energy: -397.964 where: short stacking energy: -154.431 Base-Backbone interact. energy: -0.083 local terms energy: -160.578408 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -47.287 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: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -557.588433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.588433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.796181 (E_RNA) where: Base-Base interactions energy: -398.765 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.002 local terms energy: -159.029049 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -46.877 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -554.048128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.048128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.178549 (E_RNA) where: Base-Base interactions energy: -394.126 where: short stacking energy: -151.718 Base-Backbone interact. energy: -0.027 local terms energy: -160.025195 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -48.354 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: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -539.649479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.649479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.456518 (E_RNA) where: Base-Base interactions energy: -390.798 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.303 local terms energy: -149.355368 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -546.215940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.215940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.377177 (E_RNA) where: Base-Base interactions energy: -393.883 where: short stacking energy: -153.560 Base-Backbone interact. energy: -0.049 local terms energy: -152.444945 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -44.736 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: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -543.634373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.634373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.919754 (E_RNA) where: Base-Base interactions energy: -384.718 where: short stacking energy: -152.937 Base-Backbone interact. energy: -0.057 local terms energy: -159.145044 where: bonds (distance) C4'-P energy: -29.359 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -46.913 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: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -513.481040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.481040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.734813 (E_RNA) where: Base-Base interactions energy: -379.865 where: short stacking energy: -149.391 Base-Backbone interact. energy: 0.241 local terms energy: -134.110092 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -45.398 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: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -514.182748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.182748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.401594 (E_RNA) where: Base-Base interactions energy: -378.494 where: short stacking energy: -145.585 Base-Backbone interact. energy: 0.002 local terms energy: -135.909769 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -44.744 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: 10, replica: 4 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -515.695817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.695817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.150413 (E_RNA) where: Base-Base interactions energy: -364.357 where: short stacking energy: -149.051 Base-Backbone interact. energy: -0.203 local terms energy: -151.590848 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -47.111 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: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -567.623259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.623259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.690640 (E_RNA) where: Base-Base interactions energy: -411.638 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.105 local terms energy: -155.947095 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -46.653 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: 216 Temperature: 0.950000 Total energy: -558.406856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.406856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.690174 (E_RNA) where: Base-Base interactions energy: -411.687 where: short stacking energy: -160.971 Base-Backbone interact. energy: -0.071 local terms energy: -146.931481 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -562.596112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.596112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.788342 (E_RNA) where: Base-Base interactions energy: -400.632 where: short stacking energy: -148.085 Base-Backbone interact. energy: -0.104 local terms energy: -162.051959 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -559.879193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.879193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.143999 (E_RNA) where: Base-Base interactions energy: -395.089 where: short stacking energy: -153.078 Base-Backbone interact. energy: -0.087 local terms energy: -164.967800 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -48.456 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: 5, replica: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -553.181275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.181275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.738286 (E_RNA) where: Base-Base interactions energy: -401.205 where: short stacking energy: -156.310 Base-Backbone interact. energy: -1.212 local terms energy: -151.321475 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -45.153 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -537.246882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.246882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.814792 (E_RNA) where: Base-Base interactions energy: -384.192 where: short stacking energy: -153.907 Base-Backbone interact. energy: -0.798 local terms energy: -152.824624 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -534.474749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.474749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.694634 (E_RNA) where: Base-Base interactions energy: -388.968 where: short stacking energy: -148.502 Base-Backbone interact. energy: -0.057 local terms energy: -145.669043 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -45.676 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: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -519.284121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.284121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.092581 (E_RNA) where: Base-Base interactions energy: -375.445 where: short stacking energy: -147.400 Base-Backbone interact. energy: -0.173 local terms energy: -144.475078 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.808 (S_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: 216 Temperature: 1.300000 Total energy: -520.678164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.678164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.160619 (E_RNA) where: Base-Base interactions energy: -370.699 where: short stacking energy: -141.904 Base-Backbone interact. energy: -0.079 local terms energy: -150.382893 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -514.691049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.691049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.233310 (E_RNA) where: Base-Base interactions energy: -363.487 where: short stacking energy: -143.885 Base-Backbone interact. energy: 1.567 local terms energy: -153.313925 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -40.617 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -571.160842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.160842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.336006 (E_RNA) where: Base-Base interactions energy: -404.228 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.297 local terms energy: -166.811566 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -48.353 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: 217 Temperature: 0.950000 Total energy: -565.954449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.954449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.053989 (E_RNA) where: Base-Base interactions energy: -406.183 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.339 local terms energy: -159.532062 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -552.501723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.501723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.708464 (E_RNA) where: Base-Base interactions energy: -392.767 where: short stacking energy: -152.836 Base-Backbone interact. energy: -0.059 local terms energy: -159.882396 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -34.651 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -47.108 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: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -548.380046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.380046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.660245 (E_RNA) where: Base-Base interactions energy: -394.183 where: short stacking energy: -157.413 Base-Backbone interact. energy: -0.414 local terms energy: -154.063690 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -48.924 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: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -542.858903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.858903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.431774 (E_RNA) where: Base-Base interactions energy: -395.668 where: short stacking energy: -149.412 Base-Backbone interact. energy: -0.330 local terms energy: -147.433605 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -47.878 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -548.072543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.072543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.233232 (E_RNA) where: Base-Base interactions energy: -390.966 where: short stacking energy: -155.328 Base-Backbone interact. energy: -0.025 local terms energy: -157.242398 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -47.661 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: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -523.202823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.202823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.584061 (E_RNA) where: Base-Base interactions energy: -377.414 where: short stacking energy: -150.271 Base-Backbone interact. energy: 0.040 local terms energy: -146.210736 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -514.886301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.886301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.242512 (E_RNA) where: Base-Base interactions energy: -373.798 where: short stacking energy: -145.353 Base-Backbone interact. energy: 0.671 local terms energy: -142.115453 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -46.720 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: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -505.538439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.538439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.414505 (E_RNA) where: Base-Base interactions energy: -366.401 where: short stacking energy: -138.237 Base-Backbone interact. energy: -0.170 local terms energy: -139.843857 where: bonds (distance) C4'-P energy: -18.187 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -41.334 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -508.541140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.541140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.704560 (E_RNA) where: Base-Base interactions energy: -362.158 where: short stacking energy: -135.738 Base-Backbone interact. energy: -0.094 local terms energy: -146.452814 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -42.043 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -575.483925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.483925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.729202 (E_RNA) where: Base-Base interactions energy: -413.673 where: short stacking energy: -163.809 Base-Backbone interact. energy: -0.009 local terms energy: -162.047463 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -24.132 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -565.381529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.381529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.753759 (E_RNA) where: Base-Base interactions energy: -401.162 where: short stacking energy: -153.658 Base-Backbone interact. energy: -0.103 local terms energy: -164.489527 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -23.378 tors. eta vs tors. theta energy: -49.285 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: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -557.187416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.187416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.410395 (E_RNA) where: Base-Base interactions energy: -400.725 where: short stacking energy: -160.592 Base-Backbone interact. energy: -0.121 local terms energy: -156.564250 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -44.718 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: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -551.526232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.526232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.906081 (E_RNA) where: Base-Base interactions energy: -403.810 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.022 local terms energy: -148.074076 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -535.822931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.822931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.251140 (E_RNA) where: Base-Base interactions energy: -389.828 where: short stacking energy: -151.515 Base-Backbone interact. energy: -0.059 local terms energy: -146.364401 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -542.862237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.862237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.259482 (E_RNA) where: Base-Base interactions energy: -385.509 where: short stacking energy: -152.217 Base-Backbone interact. energy: -0.001 local terms energy: -157.750025 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -528.925889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.925889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.398564 (E_RNA) where: Base-Base interactions energy: -385.812 where: short stacking energy: -150.315 Base-Backbone interact. energy: 1.305 local terms energy: -144.890690 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -29.533 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -42.186 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: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -526.279862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.279862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.902153 (E_RNA) where: Base-Base interactions energy: -387.028 where: short stacking energy: -154.339 Base-Backbone interact. energy: -0.129 local terms energy: -139.744391 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -48.022 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -516.716012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.716012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.481494 (E_RNA) where: Base-Base interactions energy: -371.608 where: short stacking energy: -145.945 Base-Backbone interact. energy: -0.758 local terms energy: -145.115594 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.765 (S_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: 218 Temperature: 1.350000 Total energy: -526.753862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.753862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.857069 (E_RNA) where: Base-Base interactions energy: -390.577 where: short stacking energy: -155.532 Base-Backbone interact. energy: -0.078 local terms energy: -136.202245 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -569.740109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.740109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.896702 (E_RNA) where: Base-Base interactions energy: -405.353 where: short stacking energy: -153.033 Base-Backbone interact. energy: -0.121 local terms energy: -164.422864 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -560.395326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.395326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.696462 (E_RNA) where: Base-Base interactions energy: -405.500 where: short stacking energy: -157.988 Base-Backbone interact. energy: -0.016 local terms energy: -155.180713 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -49.331 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: 3, replica: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -549.328285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.328285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.855455 (E_RNA) where: Base-Base interactions energy: -390.603 where: short stacking energy: -154.407 Base-Backbone interact. energy: -0.880 local terms energy: -158.372251 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.527 (S_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: 219 Temperature: 1.050000 Total energy: -558.415583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.415583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.634040 (E_RNA) where: Base-Base interactions energy: -401.764 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.007 local terms energy: -156.863530 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -35.981 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -49.861 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: 5, replica: 9 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -543.011442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.011442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.223148 (E_RNA) where: Base-Base interactions energy: -392.910 where: short stacking energy: -149.630 Base-Backbone interact. energy: -0.002 local terms energy: -150.311660 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -24.174 tors. eta vs tors. theta energy: -46.606 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: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -534.228377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.228377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.664379 (E_RNA) where: Base-Base interactions energy: -386.516 where: short stacking energy: -158.136 Base-Backbone interact. energy: -0.195 local terms energy: -147.953767 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -530.624887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.624887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.785176 (E_RNA) where: Base-Base interactions energy: -391.983 where: short stacking energy: -151.361 Base-Backbone interact. energy: -0.041 local terms energy: -138.760756 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -44.742 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: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -517.709381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.709381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.236428 (E_RNA) where: Base-Base interactions energy: -365.837 where: short stacking energy: -140.783 Base-Backbone interact. energy: -0.006 local terms energy: -152.392867 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.527 (S_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: 219 Temperature: 1.300000 Total energy: -500.014780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.014780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.182023 (E_RNA) where: Base-Base interactions energy: -379.647 where: short stacking energy: -145.700 Base-Backbone interact. energy: -0.100 local terms energy: -120.434781 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -499.791845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.791845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.847187 (E_RNA) where: Base-Base interactions energy: -368.671 where: short stacking energy: -144.746 Base-Backbone interact. energy: -0.092 local terms energy: -132.084504 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -43.935 Dist. restrs. and SS energy: 1.055 (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: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -569.633910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.633910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.961793 (E_RNA) where: Base-Base interactions energy: -407.310 where: short stacking energy: -166.751 Base-Backbone interact. energy: -0.087 local terms energy: -162.564731 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -48.710 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: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -567.786875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.786875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.870822 (E_RNA) where: Base-Base interactions energy: -405.358 where: short stacking energy: -157.324 Base-Backbone interact. energy: -0.003 local terms energy: -162.509911 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -46.808 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -553.929575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.929575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.262457 (E_RNA) where: Base-Base interactions energy: -403.830 where: short stacking energy: -164.566 Base-Backbone interact. energy: -0.416 local terms energy: -150.016527 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -47.458 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: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -553.558788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.558788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.963068 (E_RNA) where: Base-Base interactions energy: -396.660 where: short stacking energy: -151.353 Base-Backbone interact. energy: -0.048 local terms energy: -157.254764 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -46.719 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -543.344719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.344719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.802987 (E_RNA) where: Base-Base interactions energy: -387.154 where: short stacking energy: -148.223 Base-Backbone interact. energy: -1.730 local terms energy: -154.918627 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -538.368475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.368475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.363887 (E_RNA) where: Base-Base interactions energy: -385.667 where: short stacking energy: -145.746 Base-Backbone interact. energy: -0.157 local terms energy: -153.539805 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -535.596904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.596904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.100239 (E_RNA) where: Base-Base interactions energy: -386.928 where: short stacking energy: -156.714 Base-Backbone interact. energy: -0.201 local terms energy: -148.971034 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -529.803161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.803161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.947394 (E_RNA) where: Base-Base interactions energy: -388.238 where: short stacking energy: -151.255 Base-Backbone interact. energy: -0.922 local terms energy: -140.787013 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -47.534 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: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -517.294458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.294458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.953837 (E_RNA) where: Base-Base interactions energy: -384.428 where: short stacking energy: -147.356 Base-Backbone interact. energy: 0.607 local terms energy: -134.132028 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -45.624 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -504.766227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.766227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.477837 (E_RNA) where: Base-Base interactions energy: -367.280 where: short stacking energy: -142.024 Base-Backbone interact. energy: -0.590 local terms energy: -137.607736 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -44.551 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -576.724921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.724921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.868662 (E_RNA) where: Base-Base interactions energy: -413.649 where: short stacking energy: -172.024 Base-Backbone interact. energy: -1.058 local terms energy: -162.161713 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -48.133 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: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -569.925101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.925101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.982095 (E_RNA) where: Base-Base interactions energy: -411.569 where: short stacking energy: -160.442 Base-Backbone interact. energy: 0.222 local terms energy: -158.635331 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -27.130 tors. eta vs tors. theta energy: -47.130 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: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -552.503502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.503502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.626660 (E_RNA) where: Base-Base interactions energy: -401.143 where: short stacking energy: -158.516 Base-Backbone interact. energy: -0.107 local terms energy: -151.377178 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -47.396 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: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -549.872655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.872655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.139210 (E_RNA) where: Base-Base interactions energy: -393.946 where: short stacking energy: -157.190 Base-Backbone interact. energy: -0.127 local terms energy: -156.066029 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -540.738976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.738976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.151517 (E_RNA) where: Base-Base interactions energy: -378.785 where: short stacking energy: -150.039 Base-Backbone interact. energy: 0.834 local terms energy: -163.200645 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -33.712 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -26.859 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -535.523300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.523300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.572607 (E_RNA) where: Base-Base interactions energy: -396.643 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.173 local terms energy: -138.756174 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -46.466 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: 221 Temperature: 1.200000 Total energy: -528.889439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.889439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.201278 (E_RNA) where: Base-Base interactions energy: -381.618 where: short stacking energy: -153.214 Base-Backbone interact. energy: -0.011 local terms energy: -147.572329 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -42.566 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: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -534.099119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.099119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.243257 (E_RNA) where: Base-Base interactions energy: -373.920 where: short stacking energy: -145.842 Base-Backbone interact. energy: -0.304 local terms energy: -160.019454 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -43.920 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: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -505.357774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.357774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.597932 (E_RNA) where: Base-Base interactions energy: -366.767 where: short stacking energy: -137.639 Base-Backbone interact. energy: -0.007 local terms energy: -138.824230 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -42.066 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: 221 Temperature: 1.350000 Total energy: -515.013076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.013076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.631041 (E_RNA) where: Base-Base interactions energy: -368.084 where: short stacking energy: -144.253 Base-Backbone interact. energy: -0.137 local terms energy: -147.410280 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -567.171757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.171757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.302826 (E_RNA) where: Base-Base interactions energy: -413.679 where: short stacking energy: -165.771 Base-Backbone interact. energy: -0.012 local terms energy: -153.612488 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -49.557 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: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -564.484995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.484995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.944717 (E_RNA) where: Base-Base interactions energy: -407.455 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.102 local terms energy: -157.387648 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -557.801342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.801342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.291337 (E_RNA) where: Base-Base interactions energy: -394.475 where: short stacking energy: -152.583 Base-Backbone interact. energy: -0.049 local terms energy: -163.767276 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -34.782 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -47.146 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: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -557.365136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.365136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.645769 (E_RNA) where: Base-Base interactions energy: -399.746 where: short stacking energy: -155.664 Base-Backbone interact. energy: 0.020 local terms energy: -157.920334 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -546.021571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.021571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.634591 (E_RNA) where: Base-Base interactions energy: -393.903 where: short stacking energy: -158.748 Base-Backbone interact. energy: -0.049 local terms energy: -152.683036 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -22.543 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.613 (S_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: 222 Temperature: 1.150000 Total energy: -541.842815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.842815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.179322 (E_RNA) where: Base-Base interactions energy: -385.483 where: short stacking energy: -156.719 Base-Backbone interact. energy: -0.046 local terms energy: -156.650972 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -527.167275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.167275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.449399 (E_RNA) where: Base-Base interactions energy: -383.049 where: short stacking energy: -149.586 Base-Backbone interact. energy: -0.300 local terms energy: -144.100320 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -45.231 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: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -532.831360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.831360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.088099 (E_RNA) where: Base-Base interactions energy: -392.652 where: short stacking energy: -154.863 Base-Backbone interact. energy: -0.004 local terms energy: -140.432005 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -47.998 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: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -515.766663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.766663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.940681 (E_RNA) where: Base-Base interactions energy: -377.124 where: short stacking energy: -144.024 Base-Backbone interact. energy: -0.033 local terms energy: -138.783300 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -44.453 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: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -504.073823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.073823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.320268 (E_RNA) where: Base-Base interactions energy: -367.613 where: short stacking energy: -136.961 Base-Backbone interact. energy: -0.061 local terms energy: -136.646403 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -41.121 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: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -566.720643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.720643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.268534 (E_RNA) where: Base-Base interactions energy: -401.849 where: short stacking energy: -156.851 Base-Backbone interact. energy: -0.282 local terms energy: -165.137686 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -555.401095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.401095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.517385 (E_RNA) where: Base-Base interactions energy: -405.381 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.454 local terms energy: -149.682449 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -24.348 tors. eta vs tors. theta energy: -48.154 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: 223 Temperature: 1.000000 Total energy: -559.595895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.595895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.866840 (E_RNA) where: Base-Base interactions energy: -401.710 where: short stacking energy: -161.806 Base-Backbone interact. energy: -0.073 local terms energy: -158.083987 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -546.684064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.684064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.811514 (E_RNA) where: Base-Base interactions energy: -386.994 where: short stacking energy: -146.980 Base-Backbone interact. energy: -0.202 local terms energy: -159.615564 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -45.210 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: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -543.048652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.048652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.307378 (E_RNA) where: Base-Base interactions energy: -395.334 where: short stacking energy: -150.965 Base-Backbone interact. energy: -0.766 local terms energy: -147.207821 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -46.770 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: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -534.355062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.355062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.540349 (E_RNA) where: Base-Base interactions energy: -390.728 where: short stacking energy: -148.361 Base-Backbone interact. energy: -0.132 local terms energy: -143.680645 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -40.383 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: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -537.852568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.852568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.037816 (E_RNA) where: Base-Base interactions energy: -386.580 where: short stacking energy: -156.096 Base-Backbone interact. energy: -0.106 local terms energy: -151.352272 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -44.898 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: 3 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -537.042422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.042422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.122768 (E_RNA) where: Base-Base interactions energy: -386.481 where: short stacking energy: -146.271 Base-Backbone interact. energy: -0.096 local terms energy: -150.545819 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -45.722 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: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -515.467236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.467236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.752918 (E_RNA) where: Base-Base interactions energy: -370.771 where: short stacking energy: -144.954 Base-Backbone interact. energy: -0.018 local terms energy: -144.963489 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -497.105222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.105222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.235553 (E_RNA) where: Base-Base interactions energy: -378.767 where: short stacking energy: -140.382 Base-Backbone interact. energy: 1.304 local terms energy: -119.772363 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -11.422 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -40.148 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: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -568.586826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.586826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.703847 (E_RNA) where: Base-Base interactions energy: -411.870 where: short stacking energy: -162.098 Base-Backbone interact. energy: -0.029 local terms energy: -156.804479 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -27.153 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -561.573893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.573893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.021635 (E_RNA) where: Base-Base interactions energy: -399.671 where: short stacking energy: -152.712 Base-Backbone interact. energy: -0.109 local terms energy: -162.241818 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -49.395 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: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -556.271767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.271767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.560113 (E_RNA) where: Base-Base interactions energy: -401.290 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.103 local terms energy: -155.167110 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -49.068 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: 224 Temperature: 1.050000 Total energy: -560.208324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.208324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.492820 (E_RNA) where: Base-Base interactions energy: -403.256 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.320 local terms energy: -156.916937 where: bonds (distance) C4'-P energy: -32.390 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -47.612 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -541.216970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.216970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.337158 (E_RNA) where: Base-Base interactions energy: -393.852 where: short stacking energy: -150.399 Base-Backbone interact. energy: -0.004 local terms energy: -147.481667 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -46.137 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: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -538.211699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.211699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.363565 (E_RNA) where: Base-Base interactions energy: -392.197 where: short stacking energy: -155.644 Base-Backbone interact. energy: -0.280 local terms energy: -145.886578 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -46.242 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: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -530.548872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.548872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.105899 (E_RNA) where: Base-Base interactions energy: -387.688 where: short stacking energy: -151.503 Base-Backbone interact. energy: -0.068 local terms energy: -143.349475 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -527.276754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.276754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.512410 (E_RNA) where: Base-Base interactions energy: -386.061 where: short stacking energy: -146.132 Base-Backbone interact. energy: -0.019 local terms energy: -141.432472 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -509.620025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.620025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.864151 (E_RNA) where: Base-Base interactions energy: -379.070 where: short stacking energy: -141.225 Base-Backbone interact. energy: -0.196 local terms energy: -130.598321 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -43.244 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -504.103329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.103329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.900669 (E_RNA) where: Base-Base interactions energy: -363.533 where: short stacking energy: -133.988 Base-Backbone interact. energy: -0.061 local terms energy: -141.306188 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.797 (S_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: 225 Temperature: 0.900000 Total energy: -571.513860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.513860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.553438 (E_RNA) where: Base-Base interactions energy: -411.377 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.042 local terms energy: -160.134439 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -48.052 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: 225 Temperature: 0.950000 Total energy: -563.664549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.664549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.788023 (E_RNA) where: Base-Base interactions energy: -409.240 where: short stacking energy: -159.160 Base-Backbone interact. energy: -0.112 local terms energy: -154.436034 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -26.010 tors. eta vs tors. theta energy: -47.613 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: 225 Temperature: 1.000000 Total energy: -561.808413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.808413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.067755 (E_RNA) where: Base-Base interactions energy: -407.739 where: short stacking energy: -157.663 Base-Backbone interact. energy: 1.146 local terms energy: -155.474620 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -545.894478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.894478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.231577 (E_RNA) where: Base-Base interactions energy: -398.091 where: short stacking energy: -155.124 Base-Backbone interact. energy: -0.262 local terms energy: -147.877931 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -540.473166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.473166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.619253 (E_RNA) where: Base-Base interactions energy: -390.529 where: short stacking energy: -153.686 Base-Backbone interact. energy: -0.066 local terms energy: -150.024670 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -533.607761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.607761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.887180 (E_RNA) where: Base-Base interactions energy: -387.513 where: short stacking energy: -152.478 Base-Backbone interact. energy: -0.141 local terms energy: -146.233269 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -524.603251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.603251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.950385 (E_RNA) where: Base-Base interactions energy: -375.154 where: short stacking energy: -147.199 Base-Backbone interact. energy: -0.289 local terms energy: -149.507274 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -45.897 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: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -515.394421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.394421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.665334 (E_RNA) where: Base-Base interactions energy: -378.631 where: short stacking energy: -145.596 Base-Backbone interact. energy: -0.087 local terms energy: -136.946695 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -42.490 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: 3 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -521.097625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.097625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.403295 (E_RNA) where: Base-Base interactions energy: -378.956 where: short stacking energy: -146.983 Base-Backbone interact. energy: 1.063 local terms energy: -143.510220 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -514.974320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.974320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.278175 (E_RNA) where: Base-Base interactions energy: -376.329 where: short stacking energy: -142.144 Base-Backbone interact. energy: -0.042 local terms energy: -138.906974 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -44.631 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -567.851417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.851417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.166096 (E_RNA) where: Base-Base interactions energy: -409.164 where: short stacking energy: -157.954 Base-Backbone interact. energy: -0.053 local terms energy: -158.949385 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -46.716 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: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -560.112925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.112925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.519970 (E_RNA) where: Base-Base interactions energy: -404.419 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.139 local terms energy: -155.962112 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -560.636555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.636555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.935071 (E_RNA) where: Base-Base interactions energy: -408.403 where: short stacking energy: -161.025 Base-Backbone interact. energy: -0.005 local terms energy: -152.527042 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -51.563 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -544.829656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.829656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.221085 (E_RNA) where: Base-Base interactions energy: -392.995 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.009 local terms energy: -152.216936 where: bonds (distance) C4'-P energy: -33.219 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -43.457 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: 5, replica: 5 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -545.867494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.867494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.014107 (E_RNA) where: Base-Base interactions energy: -397.762 where: short stacking energy: -156.704 Base-Backbone interact. energy: 0.831 local terms energy: -149.083115 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -46.962 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: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -535.609708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.609708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.284431 (E_RNA) where: Base-Base interactions energy: -386.190 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.011 local terms energy: -150.082817 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -529.411198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.411198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.052424 (E_RNA) where: Base-Base interactions energy: -385.940 where: short stacking energy: -153.811 Base-Backbone interact. energy: -0.125 local terms energy: -143.987852 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -45.264 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -519.222321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.222321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.588779 (E_RNA) where: Base-Base interactions energy: -374.917 where: short stacking energy: -143.509 Base-Backbone interact. energy: -0.109 local terms energy: -144.562402 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -513.493223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.493223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.777420 (E_RNA) where: Base-Base interactions energy: -370.478 where: short stacking energy: -148.199 Base-Backbone interact. energy: -0.165 local terms energy: -143.134706 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -44.841 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: 10, replica: 3 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -513.858688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.858688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.096521 (E_RNA) where: Base-Base interactions energy: -373.215 where: short stacking energy: -145.414 Base-Backbone interact. energy: 0.492 local terms energy: -141.373199 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -46.706 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: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -566.200542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.200542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.268704 (E_RNA) where: Base-Base interactions energy: -409.019 where: short stacking energy: -159.369 Base-Backbone interact. energy: -0.042 local terms energy: -157.207322 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -49.024 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: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -571.873004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.873004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.103196 (E_RNA) where: Base-Base interactions energy: -408.894 where: short stacking energy: -165.432 Base-Backbone interact. energy: -0.001 local terms energy: -163.208132 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -560.355167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.355167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.730135 (E_RNA) where: Base-Base interactions energy: -406.420 where: short stacking energy: -161.378 Base-Backbone interact. energy: -0.284 local terms energy: -154.026193 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -46.600 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: 5 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -552.012705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.012705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.071250 (E_RNA) where: Base-Base interactions energy: -395.725 where: short stacking energy: -150.256 Base-Backbone interact. energy: 0.554 local terms energy: -156.900792 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -43.745 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: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -546.097945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.097945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.275973 (E_RNA) where: Base-Base interactions energy: -394.492 where: short stacking energy: -159.729 Base-Backbone interact. energy: 0.277 local terms energy: -152.060994 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -49.705 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: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -535.657780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.657780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.269722 (E_RNA) where: Base-Base interactions energy: -381.810 where: short stacking energy: -147.729 Base-Backbone interact. energy: -0.014 local terms energy: -154.446114 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 0.612 (S_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: 227 Temperature: 1.200000 Total energy: -544.136130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.136130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.224082 (E_RNA) where: Base-Base interactions energy: -383.067 where: short stacking energy: -147.540 Base-Backbone interact. energy: -0.026 local terms energy: -161.130988 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -44.327 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: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -533.935751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.935751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.986881 (E_RNA) where: Base-Base interactions energy: -391.763 where: short stacking energy: -150.258 Base-Backbone interact. energy: -0.009 local terms energy: -142.214331 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -43.406 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: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -518.242052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.242052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.541493 (E_RNA) where: Base-Base interactions energy: -386.661 where: short stacking energy: -159.149 Base-Backbone interact. energy: -0.014 local terms energy: -131.866826 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -514.771176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.771176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.240214 (E_RNA) where: Base-Base interactions energy: -369.269 where: short stacking energy: -140.790 Base-Backbone interact. energy: -0.128 local terms energy: -145.843462 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -570.143377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.143377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.283332 (E_RNA) where: Base-Base interactions energy: -409.678 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.001 local terms energy: -160.604836 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -46.495 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: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -561.853906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.853906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.018996 (E_RNA) where: Base-Base interactions energy: -401.143 where: short stacking energy: -154.788 Base-Backbone interact. energy: -0.101 local terms energy: -160.775080 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -45.707 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: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -556.717465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.717465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.063727 (E_RNA) where: Base-Base interactions energy: -402.382 where: short stacking energy: -154.801 Base-Backbone interact. energy: 0.193 local terms energy: -154.874490 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -23.720 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -546.404408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.404408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.568144 (E_RNA) where: Base-Base interactions energy: -391.235 where: short stacking energy: -153.711 Base-Backbone interact. energy: -0.073 local terms energy: -155.259272 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -548.007728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.007728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.434009 (E_RNA) where: Base-Base interactions energy: -393.567 where: short stacking energy: -152.274 Base-Backbone interact. energy: -0.006 local terms energy: -154.860943 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -49.503 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: 6, replica: 8 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -533.996198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.996198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.566499 (E_RNA) where: Base-Base interactions energy: -387.090 where: short stacking energy: -152.225 Base-Backbone interact. energy: -0.919 local terms energy: -146.557269 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -27.841 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -49.554 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: 7, replica: 10 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -533.240026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.240026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.500840 (E_RNA) where: Base-Base interactions energy: -387.689 where: short stacking energy: -151.349 Base-Backbone interact. energy: -0.044 local terms energy: -145.767095 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -515.690268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.690268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.414299 (E_RNA) where: Base-Base interactions energy: -383.195 where: short stacking energy: -142.250 Base-Backbone interact. energy: -0.105 local terms energy: -133.113960 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -518.609870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.609870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.125532 (E_RNA) where: Base-Base interactions energy: -379.314 where: short stacking energy: -150.348 Base-Backbone interact. energy: -0.130 local terms energy: -139.680865 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -504.591393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.591393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.830019 (E_RNA) where: Base-Base interactions energy: -369.715 where: short stacking energy: -147.422 Base-Backbone interact. energy: -0.029 local terms energy: -135.086224 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -44.583 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: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -566.556783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.556783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.722123 (E_RNA) where: Base-Base interactions energy: -415.978 where: short stacking energy: -161.454 Base-Backbone interact. energy: 0.337 local terms energy: -151.080567 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -43.697 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -569.127378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.127378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.443906 (E_RNA) where: Base-Base interactions energy: -408.569 where: short stacking energy: -161.402 Base-Backbone interact. energy: -0.103 local terms energy: -160.771197 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -46.836 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: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -558.771692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.771692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.089431 (E_RNA) where: Base-Base interactions energy: -400.445 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.013 local terms energy: -158.631610 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -50.054 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -542.575021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.575021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.943839 (E_RNA) where: Base-Base interactions energy: -381.664 where: short stacking energy: -150.194 Base-Backbone interact. energy: -0.064 local terms energy: -161.216221 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -47.262 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: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -543.977889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.977889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.252173 (E_RNA) where: Base-Base interactions energy: -397.177 where: short stacking energy: -159.614 Base-Backbone interact. energy: -0.298 local terms energy: -146.777135 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -529.506815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.506815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.258043 (E_RNA) where: Base-Base interactions energy: -387.764 where: short stacking energy: -150.919 Base-Backbone interact. energy: -0.038 local terms energy: -142.456509 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -12.915 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -520.002235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.002235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.416401 (E_RNA) where: Base-Base interactions energy: -382.318 where: short stacking energy: -144.086 Base-Backbone interact. energy: -0.006 local terms energy: -138.092017 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -44.971 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: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -522.168783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.168783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.688364 (E_RNA) where: Base-Base interactions energy: -378.320 where: short stacking energy: -150.053 Base-Backbone interact. energy: -0.359 local terms energy: -144.010180 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -505.917226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.917226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.403718 (E_RNA) where: Base-Base interactions energy: -363.011 where: short stacking energy: -144.474 Base-Backbone interact. energy: 0.163 local terms energy: -143.555669 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -46.602 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: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -497.792198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.792198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.155629 (E_RNA) where: Base-Base interactions energy: -377.995 where: short stacking energy: -144.114 Base-Backbone interact. energy: -0.168 local terms energy: -119.992964 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -41.287 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -563.488367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.488367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.549205 (E_RNA) where: Base-Base interactions energy: -403.439 where: short stacking energy: -154.573 Base-Backbone interact. energy: -0.081 local terms energy: -160.028986 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -46.183 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: 230 Temperature: 0.950000 Total energy: -562.045842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.045842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.282797 (E_RNA) where: Base-Base interactions energy: -402.044 where: short stacking energy: -159.334 Base-Backbone interact. energy: 0.460 local terms energy: -160.698891 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -555.328236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.328236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.497746 (E_RNA) where: Base-Base interactions energy: -401.408 where: short stacking energy: -157.158 Base-Backbone interact. energy: 0.435 local terms energy: -154.524377 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -46.649 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: 230 Temperature: 1.050000 Total energy: -550.995781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.995781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.629343 (E_RNA) where: Base-Base interactions energy: -400.003 where: short stacking energy: -157.733 Base-Backbone interact. energy: -1.106 local terms energy: -150.519702 where: bonds (distance) C4'-P energy: -27.484 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -49.258 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: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -550.833005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.833005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.162265 (E_RNA) where: Base-Base interactions energy: -407.312 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.009 local terms energy: -143.841654 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -530.018956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.018956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.109948 (E_RNA) where: Base-Base interactions energy: -385.418 where: short stacking energy: -146.498 Base-Backbone interact. energy: -0.059 local terms energy: -144.633062 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -49.417 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: 230 Temperature: 1.200000 Total energy: -522.807253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.807253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.328696 (E_RNA) where: Base-Base interactions energy: -386.952 where: short stacking energy: -154.074 Base-Backbone interact. energy: -0.761 local terms energy: -135.615983 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -29.982 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -515.429108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.429108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.118982 (E_RNA) where: Base-Base interactions energy: -372.454 where: short stacking energy: -143.068 Base-Backbone interact. energy: -0.098 local terms energy: -143.567166 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -48.716 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: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -510.477355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.477355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.682150 (E_RNA) where: Base-Base interactions energy: -374.031 where: short stacking energy: -137.243 Base-Backbone interact. energy: 0.033 local terms energy: -136.684813 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -43.790 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: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -507.625020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.625020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.972686 (E_RNA) where: Base-Base interactions energy: -374.241 where: short stacking energy: -143.961 Base-Backbone interact. energy: -0.212 local terms energy: -133.519584 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -27.031 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -41.811 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: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -570.050243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.050243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.308266 (E_RNA) where: Base-Base interactions energy: -405.598 where: short stacking energy: -157.585 Base-Backbone interact. energy: 0.741 local terms energy: -165.450991 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -49.292 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: 2, replica: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -565.626270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.626270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.054490 (E_RNA) where: Base-Base interactions energy: -398.267 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.529 local terms energy: -167.258289 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -52.295 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -557.200671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.200671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.402494 (E_RNA) where: Base-Base interactions energy: -399.384 where: short stacking energy: -157.104 Base-Backbone interact. energy: -0.059 local terms energy: -157.958975 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -546.951834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.951834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.329791 (E_RNA) where: Base-Base interactions energy: -394.963 where: short stacking energy: -154.188 Base-Backbone interact. energy: -0.017 local terms energy: -152.350030 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -50.208 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: 5, replica: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -554.514525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.514525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.597079 (E_RNA) where: Base-Base interactions energy: -395.818 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.014 local terms energy: -158.764925 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -46.973 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: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -539.527427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.527427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.793044 (E_RNA) where: Base-Base interactions energy: -387.604 where: short stacking energy: -159.925 Base-Backbone interact. energy: -0.067 local terms energy: -152.122013 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -531.637793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.637793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.835710 (E_RNA) where: Base-Base interactions energy: -386.064 where: short stacking energy: -153.756 Base-Backbone interact. energy: -0.002 local terms energy: -145.770143 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -526.948451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.948451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.431868 (E_RNA) where: Base-Base interactions energy: -382.706 where: short stacking energy: -152.315 Base-Backbone interact. energy: -0.179 local terms energy: -144.546682 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -511.162497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.162497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.614974 (E_RNA) where: Base-Base interactions energy: -373.435 where: short stacking energy: -139.214 Base-Backbone interact. energy: -0.644 local terms energy: -137.535922 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -45.839 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: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -510.521936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.521936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.861054 (E_RNA) where: Base-Base interactions energy: -364.880 where: short stacking energy: -135.534 Base-Backbone interact. energy: -0.604 local terms energy: -145.377577 where: bonds (distance) C4'-P energy: -29.534 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -574.626144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.626144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.816860 (E_RNA) where: Base-Base interactions energy: -411.929 where: short stacking energy: -163.907 Base-Backbone interact. energy: -0.074 local terms energy: -162.813156 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -555.193871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.193871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.483157 (E_RNA) where: Base-Base interactions energy: -399.420 where: short stacking energy: -158.696 Base-Backbone interact. energy: -0.049 local terms energy: -156.014251 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -550.261422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.261422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.729432 (E_RNA) where: Base-Base interactions energy: -399.302 where: short stacking energy: -158.673 Base-Backbone interact. energy: -0.005 local terms energy: -151.422813 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -546.789750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.789750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.130223 (E_RNA) where: Base-Base interactions energy: -392.119 where: short stacking energy: -153.385 Base-Backbone interact. energy: -0.034 local terms energy: -154.976638 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -43.633 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -547.763755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.763755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.883050 (E_RNA) where: Base-Base interactions energy: -394.449 where: short stacking energy: -151.551 Base-Backbone interact. energy: -0.800 local terms energy: -152.634466 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -46.780 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: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -540.415136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.415136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.725716 (E_RNA) where: Base-Base interactions energy: -389.795 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.097 local terms energy: -150.834251 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -538.297569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.297569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.761950 (E_RNA) where: Base-Base interactions energy: -387.476 where: short stacking energy: -155.575 Base-Backbone interact. energy: -0.107 local terms energy: -151.179423 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -47.815 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: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -515.759292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.759292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.482935 (E_RNA) where: Base-Base interactions energy: -379.760 where: short stacking energy: -148.514 Base-Backbone interact. energy: 0.041 local terms energy: -136.763876 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -513.942502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.942502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.662922 (E_RNA) where: Base-Base interactions energy: -373.655 where: short stacking energy: -149.553 Base-Backbone interact. energy: -0.609 local terms energy: -140.399139 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -45.171 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -514.398498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.398498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.802946 (E_RNA) where: Base-Base interactions energy: -375.567 where: short stacking energy: -145.012 Base-Backbone interact. energy: -0.337 local terms energy: -138.898398 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -570.134988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.134988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.686159 (E_RNA) where: Base-Base interactions energy: -404.142 where: short stacking energy: -159.961 Base-Backbone interact. energy: -0.098 local terms energy: -166.446473 where: bonds (distance) C4'-P energy: -31.294 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -47.084 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: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -563.809536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.809536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.901195 (E_RNA) where: Base-Base interactions energy: -401.358 where: short stacking energy: -157.233 Base-Backbone interact. energy: -0.013 local terms energy: -162.529703 where: bonds (distance) C4'-P energy: -26.605 bonds (distance) P-C4' energy: -31.773 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -561.650389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.650389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.884291 (E_RNA) where: Base-Base interactions energy: -404.675 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.011 local terms energy: -157.198404 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -44.375 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: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -553.467735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.467735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.685518 (E_RNA) where: Base-Base interactions energy: -400.571 where: short stacking energy: -157.593 Base-Backbone interact. energy: -0.030 local terms energy: -153.083942 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -47.811 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: 5, replica: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -550.995515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.995515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.170459 (E_RNA) where: Base-Base interactions energy: -399.107 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.511 local terms energy: -151.553107 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -26.937 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -546.203337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.203337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.486757 (E_RNA) where: Base-Base interactions energy: -404.138 where: short stacking energy: -157.421 Base-Backbone interact. energy: -0.048 local terms energy: -142.300655 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -44.507 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: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -541.730483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.730483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.596051 (E_RNA) where: Base-Base interactions energy: -384.666 where: short stacking energy: -157.239 Base-Backbone interact. energy: -0.083 local terms energy: -157.847845 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -524.206859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.206859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.257598 (E_RNA) where: Base-Base interactions energy: -391.983 where: short stacking energy: -153.064 Base-Backbone interact. energy: -0.137 local terms energy: -132.137440 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -47.265 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: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -520.673952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.673952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.860656 (E_RNA) where: Base-Base interactions energy: -382.247 where: short stacking energy: -149.763 Base-Backbone interact. energy: -0.046 local terms energy: -138.567556 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -46.222 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: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -514.658021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.658021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.502220 (E_RNA) where: Base-Base interactions energy: -363.076 where: short stacking energy: -146.618 Base-Backbone interact. energy: -0.087 local terms energy: -152.339080 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.844 (S_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: 234 Temperature: 0.900000 Total energy: -573.528618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.528618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.987426 (E_RNA) where: Base-Base interactions energy: -414.222 where: short stacking energy: -153.921 Base-Backbone interact. energy: -0.215 local terms energy: -159.550517 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -47.412 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: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -571.720730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.720730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.935832 (E_RNA) where: Base-Base interactions energy: -416.351 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.018 local terms energy: -155.566217 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -558.011791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.011791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.401121 (E_RNA) where: Base-Base interactions energy: -396.487 where: short stacking energy: -158.165 Base-Backbone interact. energy: -0.241 local terms energy: -161.673963 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -557.586592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.586592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.933213 (E_RNA) where: Base-Base interactions energy: -395.742 where: short stacking energy: -153.375 Base-Backbone interact. energy: -0.082 local terms energy: -162.109598 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -48.079 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: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -543.634298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.634298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.994885 (E_RNA) where: Base-Base interactions energy: -406.828 where: short stacking energy: -159.892 Base-Backbone interact. energy: -0.007 local terms energy: -137.159073 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -49.719 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: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -532.250521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.250521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.370632 (E_RNA) where: Base-Base interactions energy: -378.858 where: short stacking energy: -141.338 Base-Backbone interact. energy: -1.055 local terms energy: -152.457710 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -44.802 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: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -537.801247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.801247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.905977 (E_RNA) where: Base-Base interactions energy: -380.782 where: short stacking energy: -148.733 Base-Backbone interact. energy: -0.017 local terms energy: -157.106633 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -524.761906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.761906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.948321 (E_RNA) where: Base-Base interactions energy: -375.900 where: short stacking energy: -140.579 Base-Backbone interact. energy: -0.067 local terms energy: -148.981214 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -508.810062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.810062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.458758 (E_RNA) where: Base-Base interactions energy: -378.437 where: short stacking energy: -152.390 Base-Backbone interact. energy: -0.021 local terms energy: -131.000400 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -45.889 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -511.696964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.696964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.202170 (E_RNA) where: Base-Base interactions energy: -378.202 where: short stacking energy: -145.452 Base-Backbone interact. energy: -0.006 local terms energy: -133.994600 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -39.795 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: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -566.417142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.417142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.541147 (E_RNA) where: Base-Base interactions energy: -406.200 where: short stacking energy: -160.956 Base-Backbone interact. energy: -0.206 local terms energy: -160.134442 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -48.051 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: 8 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -561.254507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.254507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.650607 (E_RNA) where: Base-Base interactions energy: -399.285 where: short stacking energy: -154.207 Base-Backbone interact. energy: -0.008 local terms energy: -162.357870 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -26.326 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -48.679 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: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -555.670423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.670423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.867667 (E_RNA) where: Base-Base interactions energy: -404.227 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.252 local terms energy: -151.388361 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -550.407869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.407869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.566347 (E_RNA) where: Base-Base interactions energy: -395.787 where: short stacking energy: -154.787 Base-Backbone interact. energy: -0.090 local terms energy: -154.688851 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -49.968 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: 235 Temperature: 1.100000 Total energy: -543.398162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.398162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.739591 (E_RNA) where: Base-Base interactions energy: -396.070 where: short stacking energy: -157.035 Base-Backbone interact. energy: -0.125 local terms energy: -147.544664 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -48.120 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: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -533.119132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.119132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.411999 (E_RNA) where: Base-Base interactions energy: -378.170 where: short stacking energy: -149.201 Base-Backbone interact. energy: 0.362 local terms energy: -155.603390 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -45.708 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: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -540.449358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.449358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.715034 (E_RNA) where: Base-Base interactions energy: -391.454 where: short stacking energy: -155.828 Base-Backbone interact. energy: -0.098 local terms energy: -149.162921 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -525.995747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.995747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.198120 (E_RNA) where: Base-Base interactions energy: -386.567 where: short stacking energy: -147.205 Base-Backbone interact. energy: -0.012 local terms energy: -139.619272 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -515.302861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.302861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.829467 (E_RNA) where: Base-Base interactions energy: -369.479 where: short stacking energy: -141.199 Base-Backbone interact. energy: -0.030 local terms energy: -146.321154 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -44.006 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -508.909483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.909483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.861160 (E_RNA) where: Base-Base interactions energy: -369.951 where: short stacking energy: -142.747 Base-Backbone interact. energy: -0.714 local terms energy: -139.196445 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -45.796 Dist. restrs. and SS energy: 0.952 (S_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: 236 Temperature: 0.900000 Total energy: -576.132265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.132265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.231393 (E_RNA) where: Base-Base interactions energy: -405.501 where: short stacking energy: -160.162 Base-Backbone interact. energy: -0.125 local terms energy: -170.605123 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -49.821 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: 8 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -564.268198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.268198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.655921 (E_RNA) where: Base-Base interactions energy: -406.394 where: short stacking energy: -163.113 Base-Backbone interact. energy: -0.969 local terms energy: -157.293221 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -554.938369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.938369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.055355 (E_RNA) where: Base-Base interactions energy: -398.468 where: short stacking energy: -157.347 Base-Backbone interact. energy: 0.084 local terms energy: -156.671215 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -45.181 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -561.512621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.512621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.834746 (E_RNA) where: Base-Base interactions energy: -401.102 where: short stacking energy: -156.076 Base-Backbone interact. energy: -0.197 local terms energy: -160.535985 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -49.667 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: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -547.637604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.637604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.959275 (E_RNA) where: Base-Base interactions energy: -392.466 where: short stacking energy: -149.147 Base-Backbone interact. energy: -0.079 local terms energy: -155.413986 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -42.603 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: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -545.743687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.743687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.122949 (E_RNA) where: Base-Base interactions energy: -388.786 where: short stacking energy: -152.218 Base-Backbone interact. energy: -0.149 local terms energy: -157.188786 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -31.651 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -45.682 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: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -540.196004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.196004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.725492 (E_RNA) where: Base-Base interactions energy: -390.498 where: short stacking energy: -158.623 Base-Backbone interact. energy: -0.662 local terms energy: -149.565622 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.529 (S_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: 236 Temperature: 1.250000 Total energy: -527.076234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.076234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.639995 (E_RNA) where: Base-Base interactions energy: -382.446 where: short stacking energy: -149.596 Base-Backbone interact. energy: -0.008 local terms energy: -145.186202 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -520.326896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.326896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.787798 (E_RNA) where: Base-Base interactions energy: -383.221 where: short stacking energy: -150.808 Base-Backbone interact. energy: -0.289 local terms energy: -137.277063 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -46.686 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -504.963464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.963464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.523082 (E_RNA) where: Base-Base interactions energy: -364.360 where: short stacking energy: -139.945 Base-Backbone interact. energy: 4.543 local terms energy: -145.705842 where: bonds (distance) C4'-P energy: -33.082 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -572.473166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.473166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.781143 (E_RNA) where: Base-Base interactions energy: -408.536 where: short stacking energy: -157.697 Base-Backbone interact. energy: -1.482 local terms energy: -162.763346 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -50.010 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: 2, replica: 2 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -559.806203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.806203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.358882 (E_RNA) where: Base-Base interactions energy: -400.825 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.659 local terms energy: -158.874770 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -36.803 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -551.122230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.122230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.819647 (E_RNA) where: Base-Base interactions energy: -397.153 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.045 local terms energy: -154.622023 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -559.842022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.842022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.654205 (E_RNA) where: Base-Base interactions energy: -397.057 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.067 local terms energy: -163.530239 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.812 (S_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: 237 Temperature: 1.100000 Total energy: -542.359658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.359658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.410252 (E_RNA) where: Base-Base interactions energy: -395.061 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.006 local terms energy: -147.343428 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -46.839 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: 237 Temperature: 1.150000 Total energy: -534.949099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.949099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.067935 (E_RNA) where: Base-Base interactions energy: -395.639 where: short stacking energy: -160.736 Base-Backbone interact. energy: 0.667 local terms energy: -140.095820 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -49.011 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -543.468596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.468596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.881146 (E_RNA) where: Base-Base interactions energy: -391.575 where: short stacking energy: -155.161 Base-Backbone interact. energy: 0.527 local terms energy: -152.832581 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -525.762538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.762538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.856773 (E_RNA) where: Base-Base interactions energy: -378.754 where: short stacking energy: -144.681 Base-Backbone interact. energy: -0.134 local terms energy: -146.968756 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -43.225 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: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -514.924887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.924887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.204598 (E_RNA) where: Base-Base interactions energy: -377.501 where: short stacking energy: -143.318 Base-Backbone interact. energy: -0.020 local terms energy: -137.683413 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -46.654 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: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -518.211447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.211447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.651653 (E_RNA) where: Base-Base interactions energy: -369.666 where: short stacking energy: -140.134 Base-Backbone interact. energy: 0.598 local terms energy: -149.583402 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -41.683 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: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -574.032645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.032645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.061237 (E_RNA) where: Base-Base interactions energy: -413.927 where: short stacking energy: -165.018 Base-Backbone interact. energy: -0.063 local terms energy: -160.071874 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -49.143 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: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -558.760066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.760066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.152005 (E_RNA) where: Base-Base interactions energy: -391.683 where: short stacking energy: -149.146 Base-Backbone interact. energy: -0.049 local terms energy: -167.420055 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -47.248 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: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -554.867919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.867919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.929100 (E_RNA) where: Base-Base interactions energy: -398.888 where: short stacking energy: -149.803 Base-Backbone interact. energy: -0.007 local terms energy: -156.034250 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -48.352 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: 238 Temperature: 1.050000 Total energy: -545.273131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.273131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.331036 (E_RNA) where: Base-Base interactions energy: -397.581 where: short stacking energy: -153.095 Base-Backbone interact. energy: -0.308 local terms energy: -147.442109 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -543.176739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.176739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.970259 (E_RNA) where: Base-Base interactions energy: -386.633 where: short stacking energy: -150.900 Base-Backbone interact. energy: -0.284 local terms energy: -157.053359 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 0.794 (S_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: 238 Temperature: 1.150000 Total energy: -544.633418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.633418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.130478 (E_RNA) where: Base-Base interactions energy: -389.262 where: short stacking energy: -154.024 Base-Backbone interact. energy: -0.062 local terms energy: -155.806228 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -44.681 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -530.253662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.253662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.774225 (E_RNA) where: Base-Base interactions energy: -381.001 where: short stacking energy: -145.302 Base-Backbone interact. energy: 0.090 local terms energy: -149.863870 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -513.520345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.520345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.141120 (E_RNA) where: Base-Base interactions energy: -383.650 where: short stacking energy: -150.275 Base-Backbone interact. energy: 0.619 local terms energy: -131.110723 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -521.016077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.016077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.667542 (E_RNA) where: Base-Base interactions energy: -371.944 where: short stacking energy: -141.273 Base-Backbone interact. energy: -0.120 local terms energy: -149.603234 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -44.467 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -515.461351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.461351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.576594 (E_RNA) where: Base-Base interactions energy: -378.283 where: short stacking energy: -147.607 Base-Backbone interact. energy: -0.022 local terms energy: -137.271479 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -43.445 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: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -577.713988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.713988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.932195 (E_RNA) where: Base-Base interactions energy: -412.014 where: short stacking energy: -162.744 Base-Backbone interact. energy: -0.001 local terms energy: -165.917186 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -31.050 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -47.434 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: 6 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -560.522138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.522138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.644667 (E_RNA) where: Base-Base interactions energy: -408.886 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.007 local terms energy: -151.752296 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -45.513 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: 239 Temperature: 1.000000 Total energy: -554.983153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.983153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.248683 (E_RNA) where: Base-Base interactions energy: -392.927 where: short stacking energy: -152.945 Base-Backbone interact. energy: -0.124 local terms energy: -162.197851 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -44.481 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: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -552.870066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.870066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.061058 (E_RNA) where: Base-Base interactions energy: -392.303 where: short stacking energy: -153.492 Base-Backbone interact. energy: -0.873 local terms energy: -159.885556 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -544.233180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.233180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.556128 (E_RNA) where: Base-Base interactions energy: -397.069 where: short stacking energy: -158.852 Base-Backbone interact. energy: -0.076 local terms energy: -147.411176 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -47.572 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: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -539.997849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.997849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.449033 (E_RNA) where: Base-Base interactions energy: -392.406 where: short stacking energy: -156.842 Base-Backbone interact. energy: -0.304 local terms energy: -147.738166 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -43.307 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: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -525.851013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.851013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.116913 (E_RNA) where: Base-Base interactions energy: -384.942 where: short stacking energy: -146.131 Base-Backbone interact. energy: -0.121 local terms energy: -141.054456 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -516.000541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.000541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.237800 (E_RNA) where: Base-Base interactions energy: -370.413 where: short stacking energy: -136.926 Base-Backbone interact. energy: -0.005 local terms energy: -145.819882 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -41.861 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: 9, replica: 4 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -510.121865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.121865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.396708 (E_RNA) where: Base-Base interactions energy: -389.474 where: short stacking energy: -146.624 Base-Backbone interact. energy: -0.009 local terms energy: -120.913668 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -43.307 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: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -524.741392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.741392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.207708 (E_RNA) where: Base-Base interactions energy: -381.043 where: short stacking energy: -149.587 Base-Backbone interact. energy: -0.048 local terms energy: -144.116185 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -565.562422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.562422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.847092 (E_RNA) where: Base-Base interactions energy: -399.151 where: short stacking energy: -155.325 Base-Backbone interact. energy: -0.016 local terms energy: -166.680254 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -23.611 tors. eta vs tors. theta energy: -50.005 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: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -564.677174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.677174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.821847 (E_RNA) where: Base-Base interactions energy: -392.284 where: short stacking energy: -149.858 Base-Backbone interact. energy: -0.020 local terms energy: -172.518005 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -46.690 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: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -561.672585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.672585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.828294 (E_RNA) where: Base-Base interactions energy: -402.482 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.400 local terms energy: -158.946402 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -48.944 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: 7 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -542.973453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.973453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.478971 (E_RNA) where: Base-Base interactions energy: -397.765 where: short stacking energy: -157.050 Base-Backbone interact. energy: -0.105 local terms energy: -145.608945 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -545.709968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.709968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.067584 (E_RNA) where: Base-Base interactions energy: -398.865 where: short stacking energy: -156.161 Base-Backbone interact. energy: -0.100 local terms energy: -147.102125 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -43.725 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: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -544.926710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.926710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.167616 (E_RNA) where: Base-Base interactions energy: -400.497 where: short stacking energy: -149.992 Base-Backbone interact. energy: -0.093 local terms energy: -144.578125 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -539.995703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.995703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.258003 (E_RNA) where: Base-Base interactions energy: -399.383 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.427 local terms energy: -140.447403 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -42.968 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: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -529.733816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.733816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.949769 (E_RNA) where: Base-Base interactions energy: -375.160 where: short stacking energy: -149.461 Base-Backbone interact. energy: -0.104 local terms energy: -154.685198 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -26.849 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -519.753814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.753814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.952285 (E_RNA) where: Base-Base interactions energy: -389.126 where: short stacking energy: -150.588 Base-Backbone interact. energy: 1.419 local terms energy: -132.245263 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -35.451 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -47.536 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: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -499.743925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.743925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.129751 (E_RNA) where: Base-Base interactions energy: -373.972 where: short stacking energy: -145.660 Base-Backbone interact. energy: -0.066 local terms energy: -126.090986 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -43.338 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: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -574.278858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.278858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.591079 (E_RNA) where: Base-Base interactions energy: -405.154 where: short stacking energy: -159.558 Base-Backbone interact. energy: 0.228 local terms energy: -169.665013 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -47.195 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: 2, replica: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -567.242786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.242786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.457003 (E_RNA) where: Base-Base interactions energy: -405.052 where: short stacking energy: -162.804 Base-Backbone interact. energy: -0.122 local terms energy: -162.282767 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -48.562 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: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -561.397887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.397887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.713931 (E_RNA) where: Base-Base interactions energy: -404.206 where: short stacking energy: -163.566 Base-Backbone interact. energy: -0.047 local terms energy: -157.460496 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -47.607 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: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -549.672699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.672699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.797232 (E_RNA) where: Base-Base interactions energy: -402.611 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.090 local terms energy: -147.096080 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -539.108292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.108292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.761388 (E_RNA) where: Base-Base interactions energy: -386.209 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.024 local terms energy: -153.528476 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -532.337643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.337643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.569935 (E_RNA) where: Base-Base interactions energy: -392.002 where: short stacking energy: -156.086 Base-Backbone interact. energy: -0.003 local terms energy: -140.564842 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -45.593 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: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -540.268535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.268535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.607095 (E_RNA) where: Base-Base interactions energy: -388.375 where: short stacking energy: -149.620 Base-Backbone interact. energy: -0.107 local terms energy: -152.125657 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -45.663 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: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -516.010038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.010038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.511360 (E_RNA) where: Base-Base interactions energy: -369.385 where: short stacking energy: -144.325 Base-Backbone interact. energy: -0.693 local terms energy: -146.433240 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -45.571 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: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -520.344178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.344178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.766442 (E_RNA) where: Base-Base interactions energy: -372.123 where: short stacking energy: -138.236 Base-Backbone interact. energy: -0.136 local terms energy: -148.507458 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -44.758 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: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -504.013171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.013171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.317716 (E_RNA) where: Base-Base interactions energy: -372.426 where: short stacking energy: -144.590 Base-Backbone interact. energy: -0.322 local terms energy: -131.569901 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -44.249 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -576.703606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.703606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.843985 (E_RNA) where: Base-Base interactions energy: -420.545 where: short stacking energy: -159.563 Base-Backbone interact. energy: -0.100 local terms energy: -156.198784 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -46.198 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: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -560.569782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.569782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.850415 (E_RNA) where: Base-Base interactions energy: -396.848 where: short stacking energy: -157.208 Base-Backbone interact. energy: -0.330 local terms energy: -163.671885 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -49.799 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: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -557.532140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.532140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.683428 (E_RNA) where: Base-Base interactions energy: -396.526 where: short stacking energy: -157.068 Base-Backbone interact. energy: 1.011 local terms energy: -162.169024 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -554.677404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.677404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.696659 (E_RNA) where: Base-Base interactions energy: -399.139 where: short stacking energy: -160.135 Base-Backbone interact. energy: -0.035 local terms energy: -155.522551 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -48.187 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: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -535.732669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.732669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.842968 (E_RNA) where: Base-Base interactions energy: -387.677 where: short stacking energy: -148.745 Base-Backbone interact. energy: -0.011 local terms energy: -148.154948 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -44.999 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: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -532.039824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.039824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.627081 (E_RNA) where: Base-Base interactions energy: -379.233 where: short stacking energy: -149.596 Base-Backbone interact. energy: -0.051 local terms energy: -153.343657 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -51.172 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -539.089670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.089670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.466883 (E_RNA) where: Base-Base interactions energy: -388.701 where: short stacking energy: -152.421 Base-Backbone interact. energy: -0.235 local terms energy: -150.531634 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -49.431 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: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -525.708460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.708460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.392913 (E_RNA) where: Base-Base interactions energy: -385.759 where: short stacking energy: -151.672 Base-Backbone interact. energy: 0.153 local terms energy: -140.787583 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -43.684 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: 9, replica: 5 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -517.408464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.408464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.655172 (E_RNA) where: Base-Base interactions energy: -374.445 where: short stacking energy: -135.395 Base-Backbone interact. energy: -0.078 local terms energy: -143.131628 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -49.152 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: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -505.553845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.553845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.988420 (E_RNA) where: Base-Base interactions energy: -375.471 where: short stacking energy: -146.592 Base-Backbone interact. energy: -0.152 local terms energy: -130.365481 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -572.659606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.659606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.754273 (E_RNA) where: Base-Base interactions energy: -418.299 where: short stacking energy: -157.715 Base-Backbone interact. energy: -0.007 local terms energy: -154.448111 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -45.084 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -562.318550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.318550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.501745 (E_RNA) where: Base-Base interactions energy: -402.835 where: short stacking energy: -168.112 Base-Backbone interact. energy: -0.227 local terms energy: -159.439247 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -32.132 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -50.306 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: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -557.330428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.330428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.465759 (E_RNA) where: Base-Base interactions energy: -402.105 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.095 local terms energy: -155.266323 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -540.013637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.013637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.481864 (E_RNA) where: Base-Base interactions energy: -389.143 where: short stacking energy: -152.977 Base-Backbone interact. energy: -0.355 local terms energy: -150.984050 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -538.976920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.976920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.365419 (E_RNA) where: Base-Base interactions energy: -391.884 where: short stacking energy: -149.867 Base-Backbone interact. energy: -0.154 local terms energy: -147.327140 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -45.177 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -540.852454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.852454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.151661 (E_RNA) where: Base-Base interactions energy: -388.026 where: short stacking energy: -146.665 Base-Backbone interact. energy: -0.008 local terms energy: -153.117653 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -44.965 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -533.544286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.544286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.830299 (E_RNA) where: Base-Base interactions energy: -389.899 where: short stacking energy: -144.067 Base-Backbone interact. energy: -0.059 local terms energy: -143.872831 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -46.436 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: 8, replica: 8 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -520.461611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.461611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.092328 (E_RNA) where: Base-Base interactions energy: -383.235 where: short stacking energy: -152.520 Base-Backbone interact. energy: -0.589 local terms energy: -137.268875 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.631 (S_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: 243 Temperature: 1.300000 Total energy: -520.833114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.833114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.120234 (E_RNA) where: Base-Base interactions energy: -379.411 where: short stacking energy: -141.131 Base-Backbone interact. energy: -0.071 local terms energy: -141.638236 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -49.704 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: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -511.135779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.135779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.547691 (E_RNA) where: Base-Base interactions energy: -373.631 where: short stacking energy: -144.518 Base-Backbone interact. energy: -0.018 local terms energy: -137.899305 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -43.626 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: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -563.364025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.364025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.435547 (E_RNA) where: Base-Base interactions energy: -398.947 where: short stacking energy: -158.870 Base-Backbone interact. energy: -0.020 local terms energy: -164.468801 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -48.907 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: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -561.348969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.348969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.583675 (E_RNA) where: Base-Base interactions energy: -401.059 where: short stacking energy: -156.464 Base-Backbone interact. energy: -0.080 local terms energy: -160.444232 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -47.397 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: 3, replica: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -559.042235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.042235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.439978 (E_RNA) where: Base-Base interactions energy: -397.933 where: short stacking energy: -156.230 Base-Backbone interact. energy: 1.353 local terms energy: -162.859357 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -47.441 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: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -548.687442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.687442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.043376 (E_RNA) where: Base-Base interactions energy: -399.287 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.045 local terms energy: -149.711609 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -44.220 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: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -544.098099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.098099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.789888 (E_RNA) where: Base-Base interactions energy: -394.723 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.016 local terms energy: -150.051703 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -47.252 Dist. restrs. and SS energy: 0.692 (S_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: 244 Temperature: 1.150000 Total energy: -551.548978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.548978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.711297 (E_RNA) where: Base-Base interactions energy: -396.835 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.119 local terms energy: -154.757003 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -49.107 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: 7, replica: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -526.375030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.375030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.666544 (E_RNA) where: Base-Base interactions energy: -384.813 where: short stacking energy: -150.073 Base-Backbone interact. energy: -0.101 local terms energy: -141.752213 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -43.855 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: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -529.407943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.407943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.956530 (E_RNA) where: Base-Base interactions energy: -381.471 where: short stacking energy: -149.281 Base-Backbone interact. energy: -0.209 local terms energy: -148.276327 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -504.683119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.683119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.996588 (E_RNA) where: Base-Base interactions energy: -379.421 where: short stacking energy: -141.997 Base-Backbone interact. energy: 0.865 local terms energy: -126.440294 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -43.330 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: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -510.172870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.172870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.470938 (E_RNA) where: Base-Base interactions energy: -369.848 where: short stacking energy: -147.110 Base-Backbone interact. energy: -0.104 local terms energy: -140.518660 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -572.818309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.818309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.090775 (E_RNA) where: Base-Base interactions energy: -400.953 where: short stacking energy: -160.792 Base-Backbone interact. energy: -0.080 local terms energy: -172.057456 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -32.036 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -50.835 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: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -568.762364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.762364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.948925 (E_RNA) where: Base-Base interactions energy: -409.046 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.160 local terms energy: -159.743295 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -46.400 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: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -559.472831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.472831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.604823 (E_RNA) where: Base-Base interactions energy: -409.741 where: short stacking energy: -158.882 Base-Backbone interact. energy: -0.032 local terms energy: -149.831727 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -30.400 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -47.199 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: 10 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -550.529255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.529255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.975957 (E_RNA) where: Base-Base interactions energy: -390.307 where: short stacking energy: -157.725 Base-Backbone interact. energy: 0.299 local terms energy: -160.968126 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -45.068 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: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -537.011814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.011814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.360445 (E_RNA) where: Base-Base interactions energy: -385.065 where: short stacking energy: -150.072 Base-Backbone interact. energy: -0.009 local terms energy: -152.286616 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -45.847 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: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -540.579329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.579329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.628229 (E_RNA) where: Base-Base interactions energy: -386.125 where: short stacking energy: -151.688 Base-Backbone interact. energy: -0.117 local terms energy: -154.386432 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -47.025 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -534.718903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.718903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.918815 (E_RNA) where: Base-Base interactions energy: -388.900 where: short stacking energy: -148.513 Base-Backbone interact. energy: -0.716 local terms energy: -145.303163 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -527.763218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.763218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.149118 (E_RNA) where: Base-Base interactions energy: -383.988 where: short stacking energy: -148.639 Base-Backbone interact. energy: -0.244 local terms energy: -143.916230 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -47.482 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: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -513.721803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.721803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.985204 (E_RNA) where: Base-Base interactions energy: -377.675 where: short stacking energy: -143.989 Base-Backbone interact. energy: -0.918 local terms energy: -135.391806 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -514.530849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.530849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.225993 (E_RNA) where: Base-Base interactions energy: -369.896 where: short stacking energy: -142.377 Base-Backbone interact. energy: -0.205 local terms energy: -145.125110 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -47.533 Dist. restrs. and SS energy: 0.695 (S_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: 246 Temperature: 0.900000 Total energy: -567.516419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.516419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.640205 (E_RNA) where: Base-Base interactions energy: -410.074 where: short stacking energy: -160.899 Base-Backbone interact. energy: -0.109 local terms energy: -157.457579 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -45.689 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: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -563.134232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.134232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.469961 (E_RNA) where: Base-Base interactions energy: -403.119 where: short stacking energy: -154.387 Base-Backbone interact. energy: -0.033 local terms energy: -160.317914 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -561.449375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.449375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.505830 (E_RNA) where: Base-Base interactions energy: -401.892 where: short stacking energy: -151.790 Base-Backbone interact. energy: -0.122 local terms energy: -159.492243 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -47.493 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: 246 Temperature: 1.050000 Total energy: -547.235246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.235246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.443905 (E_RNA) where: Base-Base interactions energy: -392.431 where: short stacking energy: -147.185 Base-Backbone interact. energy: -0.139 local terms energy: -154.874801 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -47.487 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: 246 Temperature: 1.100000 Total energy: -547.106784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.106784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.691778 (E_RNA) where: Base-Base interactions energy: -399.571 where: short stacking energy: -156.509 Base-Backbone interact. energy: 0.200 local terms energy: -148.320460 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -48.799 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: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -549.346998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.346998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.397052 (E_RNA) where: Base-Base interactions energy: -394.476 where: short stacking energy: -149.174 Base-Backbone interact. energy: -0.157 local terms energy: -154.764895 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -19.474 tors. eta vs tors. theta energy: -48.337 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: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -523.978118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.978118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.442157 (E_RNA) where: Base-Base interactions energy: -385.919 where: short stacking energy: -148.704 Base-Backbone interact. energy: -0.526 local terms energy: -137.996673 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -45.794 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: 9 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -520.164189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.164189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.399988 (E_RNA) where: Base-Base interactions energy: -374.103 where: short stacking energy: -142.712 Base-Backbone interact. energy: -0.063 local terms energy: -146.234054 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -517.246957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.246957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.086147 (E_RNA) where: Base-Base interactions energy: -379.753 where: short stacking energy: -152.342 Base-Backbone interact. energy: 0.848 local terms energy: -139.181284 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.839 (S_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: 246 Temperature: 1.350000 Total energy: -514.004408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.004408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.649712 (E_RNA) where: Base-Base interactions energy: -374.487 where: short stacking energy: -154.548 Base-Backbone interact. energy: -0.045 local terms energy: -140.117414 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -47.177 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -566.382100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.382100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.483691 (E_RNA) where: Base-Base interactions energy: -407.518 where: short stacking energy: -154.860 Base-Backbone interact. energy: -0.291 local terms energy: -158.675179 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -47.288 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: 247 Temperature: 0.950000 Total energy: -557.820555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.820555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.937715 (E_RNA) where: Base-Base interactions energy: -400.571 where: short stacking energy: -152.231 Base-Backbone interact. energy: -0.360 local terms energy: -157.006183 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -45.446 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: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -559.842578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.842578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.906813 (E_RNA) where: Base-Base interactions energy: -398.150 where: short stacking energy: -152.550 Base-Backbone interact. energy: -0.110 local terms energy: -161.647032 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -47.577 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: 247 Temperature: 1.050000 Total energy: -551.798312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.798312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.981548 (E_RNA) where: Base-Base interactions energy: -398.320 where: short stacking energy: -156.255 Base-Backbone interact. energy: -0.093 local terms energy: -153.568945 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -45.724 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: 6 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -538.050320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.050320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.424422 (E_RNA) where: Base-Base interactions energy: -382.924 where: short stacking energy: -150.204 Base-Backbone interact. energy: -0.441 local terms energy: -155.059703 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -46.473 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: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -541.681186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.681186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.180083 (E_RNA) where: Base-Base interactions energy: -397.463 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.068 local terms energy: -144.649020 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -540.610283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.610283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.214192 (E_RNA) where: Base-Base interactions energy: -400.497 where: short stacking energy: -160.227 Base-Backbone interact. energy: 0.059 local terms energy: -140.775785 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -45.844 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -527.261118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.261118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.054384 (E_RNA) where: Base-Base interactions energy: -383.008 where: short stacking energy: -151.047 Base-Backbone interact. energy: -0.001 local terms energy: -145.045961 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -45.754 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -514.456063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.456063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.734138 (E_RNA) where: Base-Base interactions energy: -374.721 where: short stacking energy: -148.006 Base-Backbone interact. energy: -0.066 local terms energy: -139.946696 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -24.338 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -46.026 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: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -503.808382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.808382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.189109 (E_RNA) where: Base-Base interactions energy: -368.725 where: short stacking energy: -141.145 Base-Backbone interact. energy: -0.091 local terms energy: -135.373204 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -573.033939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.033939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.757233 (E_RNA) where: Base-Base interactions energy: -410.263 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.008 local terms energy: -163.486184 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -51.071 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -563.786358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.786358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.954518 (E_RNA) where: Base-Base interactions energy: -404.202 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.146 local terms energy: -159.606377 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -33.422 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -47.881 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: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -551.332465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.332465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.383952 (E_RNA) where: Base-Base interactions energy: -389.089 where: short stacking energy: -154.797 Base-Backbone interact. energy: -0.006 local terms energy: -162.289318 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -47.061 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -549.265045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.265045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.609437 (E_RNA) where: Base-Base interactions energy: -394.581 where: short stacking energy: -155.041 Base-Backbone interact. energy: -0.011 local terms energy: -155.016916 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -547.340744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.340744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.803607 (E_RNA) where: Base-Base interactions energy: -392.095 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.020 local terms energy: -155.689440 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -535.566595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.566595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.243714 (E_RNA) where: Base-Base interactions energy: -385.097 where: short stacking energy: -149.792 Base-Backbone interact. energy: -0.654 local terms energy: -150.492697 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -541.377454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.377454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.884709 (E_RNA) where: Base-Base interactions energy: -376.038 where: short stacking energy: -146.576 Base-Backbone interact. energy: 0.341 local terms energy: -166.188142 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -45.248 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -530.165823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.165823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.694913 (E_RNA) where: Base-Base interactions energy: -384.916 where: short stacking energy: -148.738 Base-Backbone interact. energy: -0.242 local terms energy: -145.536810 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.529 (S_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: 248 Temperature: 1.300000 Total energy: -520.202051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.202051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.398228 (E_RNA) where: Base-Base interactions energy: -375.137 where: short stacking energy: -145.103 Base-Backbone interact. energy: -0.013 local terms energy: -145.248442 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -502.501499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.501499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.298012 (E_RNA) where: Base-Base interactions energy: -362.282 where: short stacking energy: -142.736 Base-Backbone interact. energy: 1.041 local terms energy: -142.056586 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -570.552673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.552673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.999947 (E_RNA) where: Base-Base interactions energy: -412.776 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.002 local terms energy: -158.222469 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -47.666 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: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -565.877371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.877371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.926466 (E_RNA) where: Base-Base interactions energy: -400.095 where: short stacking energy: -153.262 Base-Backbone interact. energy: -0.096 local terms energy: -165.734560 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -555.525364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.525364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.672023 (E_RNA) where: Base-Base interactions energy: -404.480 where: short stacking energy: -161.029 Base-Backbone interact. energy: -0.103 local terms energy: -151.089210 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -46.885 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -543.791771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.791771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.077287 (E_RNA) where: Base-Base interactions energy: -388.748 where: short stacking energy: -149.865 Base-Backbone interact. energy: -0.010 local terms energy: -155.319246 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -542.300107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.300107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.399120 (E_RNA) where: Base-Base interactions energy: -395.486 where: short stacking energy: -151.828 Base-Backbone interact. energy: 0.221 local terms energy: -147.134590 where: bonds (distance) C4'-P energy: -29.192 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -46.799 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: 249 Temperature: 1.150000 Total energy: -553.230742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.230742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.450055 (E_RNA) where: Base-Base interactions energy: -391.918 where: short stacking energy: -159.339 Base-Backbone interact. energy: -0.035 local terms energy: -161.496814 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -48.224 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -530.327010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.327010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.718764 (E_RNA) where: Base-Base interactions energy: -386.633 where: short stacking energy: -148.199 Base-Backbone interact. energy: -0.011 local terms energy: -144.074949 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -43.890 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: 249 Temperature: 1.250000 Total energy: -533.007216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.007216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.587242 (E_RNA) where: Base-Base interactions energy: -404.915 where: short stacking energy: -157.018 Base-Backbone interact. energy: -0.304 local terms energy: -128.368111 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -44.148 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -522.834535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.834535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.254399 (E_RNA) where: Base-Base interactions energy: -382.459 where: short stacking energy: -151.899 Base-Backbone interact. energy: -0.023 local terms energy: -140.772136 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -46.207 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: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -522.013355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.013355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.057764 (E_RNA) where: Base-Base interactions energy: -382.793 where: short stacking energy: -149.200 Base-Backbone interact. energy: -0.024 local terms energy: -140.240327 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -576.781072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.781072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.943981 (E_RNA) where: Base-Base interactions energy: -420.970 where: short stacking energy: -159.316 Base-Backbone interact. energy: -0.020 local terms energy: -155.954716 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -46.110 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: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -562.356227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.356227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.504411 (E_RNA) where: Base-Base interactions energy: -406.249 where: short stacking energy: -161.543 Base-Backbone interact. energy: -0.074 local terms energy: -156.181560 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -49.451 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: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -563.888523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.888523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.998098 (E_RNA) where: Base-Base interactions energy: -399.767 where: short stacking energy: -156.667 Base-Backbone interact. energy: 0.498 local terms energy: -164.729048 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -48.110 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: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -535.165366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.165366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.349106 (E_RNA) where: Base-Base interactions energy: -384.948 where: short stacking energy: -148.996 Base-Backbone interact. energy: -0.634 local terms energy: -149.767908 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -560.509519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.509519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.717515 (E_RNA) where: Base-Base interactions energy: -399.230 where: short stacking energy: -156.903 Base-Backbone interact. energy: -0.049 local terms energy: -161.437896 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -537.026755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.026755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.404917 (E_RNA) where: Base-Base interactions energy: -391.762 where: short stacking energy: -152.186 Base-Backbone interact. energy: -0.156 local terms energy: -145.486619 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -47.307 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: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -531.800184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.800184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.195216 (E_RNA) where: Base-Base interactions energy: -379.378 where: short stacking energy: -141.396 Base-Backbone interact. energy: -0.014 local terms energy: -152.803283 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -47.922 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: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -535.991036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.991036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.540905 (E_RNA) where: Base-Base interactions energy: -389.310 where: short stacking energy: -149.986 Base-Backbone interact. energy: -0.084 local terms energy: -147.146302 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -536.270046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.270046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.498230 (E_RNA) where: Base-Base interactions energy: -382.142 where: short stacking energy: -153.023 Base-Backbone interact. energy: -0.591 local terms energy: -153.765668 where: bonds (distance) C4'-P energy: -31.943 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -512.590655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.590655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.730498 (E_RNA) where: Base-Base interactions energy: -367.411 where: short stacking energy: -148.074 Base-Backbone interact. energy: -0.052 local terms energy: -146.267132 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -44.786 Dist. restrs. and SS energy: 1.140 (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: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -573.475687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.475687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.735619 (E_RNA) where: Base-Base interactions energy: -414.976 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.017 local terms energy: -158.742249 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -48.754 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: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -564.798550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.798550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.047125 (E_RNA) where: Base-Base interactions energy: -402.945 where: short stacking energy: -147.185 Base-Backbone interact. energy: -0.061 local terms energy: -162.041092 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -557.125457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.125457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.367783 (E_RNA) where: Base-Base interactions energy: -401.400 where: short stacking energy: -158.632 Base-Backbone interact. energy: 0.799 local terms energy: -156.767114 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -49.195 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: 251 Temperature: 1.050000 Total energy: -552.723540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.723540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.820778 (E_RNA) where: Base-Base interactions energy: -397.612 where: short stacking energy: -152.092 Base-Backbone interact. energy: -0.011 local terms energy: -155.198057 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -44.243 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: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -537.543560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.543560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.946551 (E_RNA) where: Base-Base interactions energy: -386.915 where: short stacking energy: -150.599 Base-Backbone interact. energy: 0.225 local terms energy: -151.256642 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -46.291 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: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -543.017152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.017152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.530214 (E_RNA) where: Base-Base interactions energy: -396.757 where: short stacking energy: -154.573 Base-Backbone interact. energy: -0.122 local terms energy: -146.650936 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -517.568622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.568622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.082456 (E_RNA) where: Base-Base interactions energy: -375.257 where: short stacking energy: -141.062 Base-Backbone interact. energy: -0.104 local terms energy: -142.722093 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -43.772 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: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -524.689105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.689105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.001842 (E_RNA) where: Base-Base interactions energy: -379.171 where: short stacking energy: -147.598 Base-Backbone interact. energy: -0.016 local terms energy: -145.815021 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -46.741 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: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -525.259987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.259987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.511072 (E_RNA) where: Base-Base interactions energy: -380.286 where: short stacking energy: -149.067 Base-Backbone interact. energy: -0.122 local terms energy: -145.102400 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -46.922 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: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -514.767540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.767540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.940385 (E_RNA) where: Base-Base interactions energy: -370.169 where: short stacking energy: -141.579 Base-Backbone interact. energy: -0.129 local terms energy: -144.642270 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -45.756 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: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -572.115940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.115940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.437759 (E_RNA) where: Base-Base interactions energy: -404.492 where: short stacking energy: -161.463 Base-Backbone interact. energy: -0.027 local terms energy: -167.917841 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -31.363 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -50.668 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: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -556.131800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.131800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.367717 (E_RNA) where: Base-Base interactions energy: -403.883 where: short stacking energy: -155.256 Base-Backbone interact. energy: 0.683 local terms energy: -153.166940 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -554.952781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.952781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.103443 (E_RNA) where: Base-Base interactions energy: -393.559 where: short stacking energy: -154.457 Base-Backbone interact. energy: -0.204 local terms energy: -161.340174 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -552.065856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.065856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.499406 (E_RNA) where: Base-Base interactions energy: -396.670 where: short stacking energy: -149.033 Base-Backbone interact. energy: -0.093 local terms energy: -155.736524 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -47.586 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: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -544.091373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.091373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.332575 (E_RNA) where: Base-Base interactions energy: -391.185 where: short stacking energy: -156.080 Base-Backbone interact. energy: -0.061 local terms energy: -153.086152 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -50.045 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: 252 Temperature: 1.150000 Total energy: -537.003383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.003383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.236808 (E_RNA) where: Base-Base interactions energy: -386.670 where: short stacking energy: -150.154 Base-Backbone interact. energy: -0.138 local terms energy: -150.428530 where: bonds (distance) C4'-P energy: -33.245 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -533.432046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.432046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.078081 (E_RNA) where: Base-Base interactions energy: -384.430 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.005 local terms energy: -149.642686 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 0.646 (S_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: 252 Temperature: 1.250000 Total energy: -523.290950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.290950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.611200 (E_RNA) where: Base-Base interactions energy: -390.527 where: short stacking energy: -151.529 Base-Backbone interact. energy: -0.008 local terms energy: -133.076727 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -42.305 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: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -513.631997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.631997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.378417 (E_RNA) where: Base-Base interactions energy: -376.297 where: short stacking energy: -148.439 Base-Backbone interact. energy: -0.003 local terms energy: -138.078558 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -45.099 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: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -514.141239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.141239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.535878 (E_RNA) where: Base-Base interactions energy: -377.338 where: short stacking energy: -150.321 Base-Backbone interact. energy: -0.230 local terms energy: -136.967517 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -45.296 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -571.237410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.237410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.545054 (E_RNA) where: Base-Base interactions energy: -415.161 where: short stacking energy: -168.190 Base-Backbone interact. energy: -0.116 local terms energy: -156.268352 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -46.187 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: 2, replica: 10 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -559.991629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.991629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.102354 (E_RNA) where: Base-Base interactions energy: -402.677 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.252 local terms energy: -157.172815 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -46.032 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: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -546.771296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.771296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.032421 (E_RNA) where: Base-Base interactions energy: -403.125 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.379 local terms energy: -143.528342 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -46.456 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: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -559.700574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.700574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.331055 (E_RNA) where: Base-Base interactions energy: -400.002 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.636 local terms energy: -159.693466 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -538.801099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.801099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.224086 (E_RNA) where: Base-Base interactions energy: -385.777 where: short stacking energy: -152.029 Base-Backbone interact. energy: 0.156 local terms energy: -153.602925 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -34.896 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -47.484 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: 6, replica: 9 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -529.177822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.177822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.444019 (E_RNA) where: Base-Base interactions energy: -389.985 where: short stacking energy: -153.031 Base-Backbone interact. energy: -0.028 local terms energy: -139.431355 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -532.856592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.856592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.005012 (E_RNA) where: Base-Base interactions energy: -390.327 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.007 local terms energy: -142.671026 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -44.233 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: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -529.304988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.304988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.801948 (E_RNA) where: Base-Base interactions energy: -386.481 where: short stacking energy: -146.194 Base-Backbone interact. energy: -0.010 local terms energy: -143.310709 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -514.542814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.542814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.767017 (E_RNA) where: Base-Base interactions energy: -364.858 where: short stacking energy: -132.708 Base-Backbone interact. energy: -0.179 local terms energy: -149.729460 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -32.408 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -46.725 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -521.494234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.494234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.037754 (E_RNA) where: Base-Base interactions energy: -373.981 where: short stacking energy: -146.854 Base-Backbone interact. energy: -0.006 local terms energy: -148.050918 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -573.092152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.092152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.163113 (E_RNA) where: Base-Base interactions energy: -413.283 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.056 local terms energy: -159.823863 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -25.690 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -562.961024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.961024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.194606 (E_RNA) where: Base-Base interactions energy: -406.006 where: short stacking energy: -160.669 Base-Backbone interact. energy: -0.006 local terms energy: -157.182820 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -49.215 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: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -553.509205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.509205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.686215 (E_RNA) where: Base-Base interactions energy: -400.019 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.002 local terms energy: -153.664366 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -48.324 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: 254 Temperature: 1.050000 Total energy: -542.927342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.927342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.237158 (E_RNA) where: Base-Base interactions energy: -393.265 where: short stacking energy: -152.656 Base-Backbone interact. energy: -0.953 local terms energy: -149.019096 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -46.905 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: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -535.254916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.254916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.621005 (E_RNA) where: Base-Base interactions energy: -390.002 where: short stacking energy: -147.566 Base-Backbone interact. energy: -0.682 local terms energy: -144.937569 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -43.880 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -543.776044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.776044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.185190 (E_RNA) where: Base-Base interactions energy: -393.715 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.158 local terms energy: -150.311450 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -47.793 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: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -537.507638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.507638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.680112 (E_RNA) where: Base-Base interactions energy: -381.675 where: short stacking energy: -156.365 Base-Backbone interact. energy: -0.247 local terms energy: -155.757932 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -515.212377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.212377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.419044 (E_RNA) where: Base-Base interactions energy: -385.159 where: short stacking energy: -140.338 Base-Backbone interact. energy: -0.053 local terms energy: -130.207641 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -45.339 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: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -520.376349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.376349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.918557 (E_RNA) where: Base-Base interactions energy: -374.101 where: short stacking energy: -153.710 Base-Backbone interact. energy: -0.001 local terms energy: -146.816950 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -500.938716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.938716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.226472 (E_RNA) where: Base-Base interactions energy: -364.835 where: short stacking energy: -134.722 Base-Backbone interact. energy: -0.131 local terms energy: -136.259767 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -41.373 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: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -560.892947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.892947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.138358 (E_RNA) where: Base-Base interactions energy: -405.435 where: short stacking energy: -158.972 Base-Backbone interact. energy: -0.340 local terms energy: -155.363859 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -570.537489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.537489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.732136 (E_RNA) where: Base-Base interactions energy: -413.667 where: short stacking energy: -166.044 Base-Backbone interact. energy: 0.417 local terms energy: -157.482385 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -49.420 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: 8 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -557.089455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.089455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.253512 (E_RNA) where: Base-Base interactions energy: -396.818 where: short stacking energy: -155.559 Base-Backbone interact. energy: 0.009 local terms energy: -160.444406 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -45.609 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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -551.256862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.256862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.774464 (E_RNA) where: Base-Base interactions energy: -410.811 where: short stacking energy: -160.388 Base-Backbone interact. energy: -0.012 local terms energy: -140.952197 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -47.571 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: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -540.835801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.835801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.464286 (E_RNA) where: Base-Base interactions energy: -387.608 where: short stacking energy: -151.254 Base-Backbone interact. energy: -0.003 local terms energy: -153.853454 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -46.479 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -539.223932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.223932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.377143 (E_RNA) where: Base-Base interactions energy: -391.252 where: short stacking energy: -153.198 Base-Backbone interact. energy: -0.784 local terms energy: -147.340462 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -521.946784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.946784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.009901 (E_RNA) where: Base-Base interactions energy: -379.175 where: short stacking energy: -149.233 Base-Backbone interact. energy: -0.478 local terms energy: -142.356390 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -42.566 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: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -528.190393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.190393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.179036 (E_RNA) where: Base-Base interactions energy: -389.481 where: short stacking energy: -153.493 Base-Backbone interact. energy: -0.760 local terms energy: -138.938129 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.989 (S_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: 255 Temperature: 1.300000 Total energy: -517.574667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.574667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.104608 (E_RNA) where: Base-Base interactions energy: -380.078 where: short stacking energy: -143.649 Base-Backbone interact. energy: -0.107 local terms energy: -137.919233 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -45.036 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: 10, replica: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -506.354875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.354875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.461267 (E_RNA) where: Base-Base interactions energy: -373.392 where: short stacking energy: -137.635 Base-Backbone interact. energy: -0.083 local terms energy: -132.986174 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -40.271 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: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -568.528257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.528257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.658971 (E_RNA) where: Base-Base interactions energy: -405.736 where: short stacking energy: -153.661 Base-Backbone interact. energy: -0.684 local terms energy: -162.239615 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -44.048 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: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -560.539399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.539399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.719785 (E_RNA) where: Base-Base interactions energy: -402.936 where: short stacking energy: -162.618 Base-Backbone interact. energy: 1.427 local terms energy: -159.210815 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -49.168 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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -562.338159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.338159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.262058 (E_RNA) where: Base-Base interactions energy: -409.925 where: short stacking energy: -164.609 Base-Backbone interact. energy: -0.127 local terms energy: -153.209746 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -540.263982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.263982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.468638 (E_RNA) where: Base-Base interactions energy: -386.043 where: short stacking energy: -152.959 Base-Backbone interact. energy: -0.212 local terms energy: -154.213206 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -540.650816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.650816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.824568 (E_RNA) where: Base-Base interactions energy: -396.919 where: short stacking energy: -148.325 Base-Backbone interact. energy: -0.076 local terms energy: -143.829772 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -46.331 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: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -543.350795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.350795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.706048 (E_RNA) where: Base-Base interactions energy: -399.999 where: short stacking energy: -160.012 Base-Backbone interact. energy: -0.006 local terms energy: -143.701377 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -43.817 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: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -523.182157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.182157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.353366 (E_RNA) where: Base-Base interactions energy: -367.866 where: short stacking energy: -146.249 Base-Backbone interact. energy: -0.004 local terms energy: -155.483771 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -46.993 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: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -528.976006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.976006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.281135 (E_RNA) where: Base-Base interactions energy: -394.078 where: short stacking energy: -156.159 Base-Backbone interact. energy: -0.035 local terms energy: -135.168693 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -51.253 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: 9, replica: 7 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -526.798305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.798305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.844201 (E_RNA) where: Base-Base interactions energy: -385.349 where: short stacking energy: -144.757 Base-Backbone interact. energy: 0.249 local terms energy: -141.745057 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -44.617 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: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -511.123562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.123562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.397891 (E_RNA) where: Base-Base interactions energy: -368.330 where: short stacking energy: -144.892 Base-Backbone interact. energy: -0.123 local terms energy: -142.944919 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -565.470957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.470957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.638446 (E_RNA) where: Base-Base interactions energy: -406.500 where: short stacking energy: -158.292 Base-Backbone interact. energy: -0.204 local terms energy: -158.934430 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -562.360316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.360316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.583783 (E_RNA) where: Base-Base interactions energy: -404.297 where: short stacking energy: -156.530 Base-Backbone interact. energy: -0.019 local terms energy: -158.268349 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -51.273 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: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -558.140091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.140091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.504654 (E_RNA) where: Base-Base interactions energy: -395.546 where: short stacking energy: -158.462 Base-Backbone interact. energy: -0.002 local terms energy: -162.956599 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -49.217 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: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -553.002635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.002635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.338313 (E_RNA) where: Base-Base interactions energy: -391.953 where: short stacking energy: -151.180 Base-Backbone interact. energy: -1.327 local terms energy: -160.057522 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -43.579 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: 5, replica: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -538.207757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.207757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.391444 (E_RNA) where: Base-Base interactions energy: -394.656 where: short stacking energy: -157.479 Base-Backbone interact. energy: -0.296 local terms energy: -143.439771 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -47.414 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: 257 Temperature: 1.150000 Total energy: -536.348753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.348753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.740328 (E_RNA) where: Base-Base interactions energy: -381.456 where: short stacking energy: -152.052 Base-Backbone interact. energy: -0.089 local terms energy: -155.195427 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -47.724 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -533.916018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.916018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.629902 (E_RNA) where: Base-Base interactions energy: -383.506 where: short stacking energy: -151.636 Base-Backbone interact. energy: -0.001 local terms energy: -151.122781 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -46.120 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -519.758610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.758610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.053490 (E_RNA) where: Base-Base interactions energy: -382.829 where: short stacking energy: -144.129 Base-Backbone interact. energy: -0.228 local terms energy: -136.997390 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -44.411 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: 257 Temperature: 1.300000 Total energy: -513.479942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.479942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.108550 (E_RNA) where: Base-Base interactions energy: -378.950 where: short stacking energy: -149.931 Base-Backbone interact. energy: -0.011 local terms energy: -135.147769 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -503.895890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.895890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.347200 (E_RNA) where: Base-Base interactions energy: -363.826 where: short stacking energy: -137.313 Base-Backbone interact. energy: -0.100 local terms energy: -140.421052 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -43.213 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: 258 Temperature: 0.900000 Total energy: -573.647179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.647179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.335261 (E_RNA) where: Base-Base interactions energy: -405.974 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.114 local terms energy: -168.247442 where: bonds (distance) C4'-P energy: -33.153 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -562.736001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.736001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.861430 (E_RNA) where: Base-Base interactions energy: -403.587 where: short stacking energy: -155.986 Base-Backbone interact. energy: 0.396 local terms energy: -159.669837 where: bonds (distance) C4'-P energy: -33.116 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -45.747 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: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -565.303112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.303112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.778788 (E_RNA) where: Base-Base interactions energy: -406.300 where: short stacking energy: -157.948 Base-Backbone interact. energy: -0.008 local terms energy: -159.470743 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -49.527 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -552.954648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.954648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.278587 (E_RNA) where: Base-Base interactions energy: -396.162 where: short stacking energy: -154.560 Base-Backbone interact. energy: -0.023 local terms energy: -157.093051 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -47.406 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: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -550.007110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.007110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.225391 (E_RNA) where: Base-Base interactions energy: -400.713 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.001 local terms energy: -149.511792 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -49.789 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: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -531.445233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.445233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.538199 (E_RNA) where: Base-Base interactions energy: -381.230 where: short stacking energy: -142.503 Base-Backbone interact. energy: -0.344 local terms energy: -149.964202 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -44.094 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: 258 Temperature: 1.200000 Total energy: -525.348179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.348179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.877097 (E_RNA) where: Base-Base interactions energy: -388.160 where: short stacking energy: -146.006 Base-Backbone interact. energy: -0.157 local terms energy: -137.560141 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 0.529 (S_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: 258 Temperature: 1.250000 Total energy: -523.972995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.972995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.252620 (E_RNA) where: Base-Base interactions energy: -373.246 where: short stacking energy: -143.063 Base-Backbone interact. energy: -0.979 local terms energy: -150.027300 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -42.868 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: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -510.903134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.903134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.733373 (E_RNA) where: Base-Base interactions energy: -379.301 where: short stacking energy: -153.110 Base-Backbone interact. energy: 0.174 local terms energy: -132.606031 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -508.336377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.336377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.255242 (E_RNA) where: Base-Base interactions energy: -370.439 where: short stacking energy: -150.919 Base-Backbone interact. energy: -0.313 local terms energy: -138.503990 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.919 (S_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: -569.068174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.068174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.300715 (E_RNA) where: Base-Base interactions energy: -405.751 where: short stacking energy: -160.853 Base-Backbone interact. energy: -0.244 local terms energy: -163.305272 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -49.049 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: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -566.804787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.804787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.129402 (E_RNA) where: Base-Base interactions energy: -400.288 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.001 local terms energy: -166.840026 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -49.211 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: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -557.062173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.062173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.266683 (E_RNA) where: Base-Base interactions energy: -396.594 where: short stacking energy: -151.817 Base-Backbone interact. energy: -0.094 local terms energy: -160.578786 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -48.294 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: 259 Temperature: 1.050000 Total energy: -549.128764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.128764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.704809 (E_RNA) where: Base-Base interactions energy: -388.761 where: short stacking energy: -149.381 Base-Backbone interact. energy: -0.012 local terms energy: -160.931155 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -44.285 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: 5, replica: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -527.057477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.057477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.364388 (E_RNA) where: Base-Base interactions energy: -376.109 where: short stacking energy: -142.510 Base-Backbone interact. energy: -0.840 local terms energy: -150.414938 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -42.792 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: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -531.353981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.353981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.663157 (E_RNA) where: Base-Base interactions energy: -379.111 where: short stacking energy: -149.493 Base-Backbone interact. energy: -0.071 local terms energy: -152.481287 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -536.407397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.407397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.962239 (E_RNA) where: Base-Base interactions energy: -390.113 where: short stacking energy: -149.746 Base-Backbone interact. energy: -0.092 local terms energy: -146.757224 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -41.993 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -518.023296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.023296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.511811 (E_RNA) where: Base-Base interactions energy: -383.170 where: short stacking energy: -145.593 Base-Backbone interact. energy: 0.149 local terms energy: -135.490067 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -30.807 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -44.339 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -522.169370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.169370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.715616 (E_RNA) where: Base-Base interactions energy: -371.994 where: short stacking energy: -147.844 Base-Backbone interact. energy: -0.053 local terms energy: -150.668043 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -510.675476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.675476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.099936 (E_RNA) where: Base-Base interactions energy: -365.823 where: short stacking energy: -144.806 Base-Backbone interact. energy: -0.136 local terms energy: -145.140280 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -563.952698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.952698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.198625 (E_RNA) where: Base-Base interactions energy: -405.890 where: short stacking energy: -160.511 Base-Backbone interact. energy: -0.112 local terms energy: -158.197279 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -46.944 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: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -556.695529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.695529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.963996 (E_RNA) where: Base-Base interactions energy: -393.664 where: short stacking energy: -151.783 Base-Backbone interact. energy: -0.257 local terms energy: -163.043475 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -45.579 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: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -546.988748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.988748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.269244 (E_RNA) where: Base-Base interactions energy: -397.963 where: short stacking energy: -148.940 Base-Backbone interact. energy: -0.044 local terms energy: -149.261460 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -45.330 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -547.830174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.830174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.345680 (E_RNA) where: Base-Base interactions energy: -385.617 where: short stacking energy: -150.531 Base-Backbone interact. energy: -0.003 local terms energy: -162.725556 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -33.334 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -44.984 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -541.845803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.845803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.557875 (E_RNA) where: Base-Base interactions energy: -390.721 where: short stacking energy: -155.814 Base-Backbone interact. energy: -0.708 local terms energy: -151.128917 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -48.061 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -534.621938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.621938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.831114 (E_RNA) where: Base-Base interactions energy: -389.697 where: short stacking energy: -154.459 Base-Backbone interact. energy: -0.081 local terms energy: -145.052479 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -525.086242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.086242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.171478 (E_RNA) where: Base-Base interactions energy: -384.892 where: short stacking energy: -141.494 Base-Backbone interact. energy: -0.288 local terms energy: -139.990958 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -45.585 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: 260 Temperature: 1.250000 Total energy: -517.692629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.692629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.053426 (E_RNA) where: Base-Base interactions energy: -380.112 where: short stacking energy: -146.414 Base-Backbone interact. energy: -0.031 local terms energy: -137.911140 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -535.666501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.666501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.187046 (E_RNA) where: Base-Base interactions energy: -382.928 where: short stacking energy: -148.780 Base-Backbone interact. energy: -0.012 local terms energy: -153.246694 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -48.021 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -521.227359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.227359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.307805 (E_RNA) where: Base-Base interactions energy: -378.819 where: short stacking energy: -145.163 Base-Backbone interact. energy: -0.005 local terms energy: -142.484169 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -48.104 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: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -571.831764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.831764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.200674 (E_RNA) where: Base-Base interactions energy: -404.835 where: short stacking energy: -161.498 Base-Backbone interact. energy: -0.016 local terms energy: -167.350431 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -572.855428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.855428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.334550 (E_RNA) where: Base-Base interactions energy: -411.639 where: short stacking energy: -169.086 Base-Backbone interact. energy: -0.273 local terms energy: -161.422552 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -51.101 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: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -549.177121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.177121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.672941 (E_RNA) where: Base-Base interactions energy: -390.381 where: short stacking energy: -150.891 Base-Backbone interact. energy: -0.170 local terms energy: -159.121095 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -45.344 Dist. restrs. and SS energy: 0.496 (S_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: 261 Temperature: 1.050000 Total energy: -548.074647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.074647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.487073 (E_RNA) where: Base-Base interactions energy: -395.658 where: short stacking energy: -155.162 Base-Backbone interact. energy: 0.513 local terms energy: -153.342205 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -48.707 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: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -553.255173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.255173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.290354 (E_RNA) where: Base-Base interactions energy: -396.215 where: short stacking energy: -156.325 Base-Backbone interact. energy: -0.254 local terms energy: -157.821720 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 1.035 (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: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -533.590625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.590625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.196256 (E_RNA) where: Base-Base interactions energy: -382.675 where: short stacking energy: -149.285 Base-Backbone interact. energy: 0.005 local terms energy: -151.526332 where: bonds (distance) C4'-P energy: -25.541 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -538.873566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.873566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.695648 (E_RNA) where: Base-Base interactions energy: -395.848 where: short stacking energy: -155.607 Base-Backbone interact. energy: -0.073 local terms energy: -143.774711 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -530.127944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.127944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.531711 (E_RNA) where: Base-Base interactions energy: -386.289 where: short stacking energy: -153.248 Base-Backbone interact. energy: -1.767 local terms energy: -142.475047 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -44.600 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -520.853077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.853077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.194935 (E_RNA) where: Base-Base interactions energy: -378.434 where: short stacking energy: -149.870 Base-Backbone interact. energy: -0.009 local terms energy: -142.752563 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -42.617 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: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -512.165587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.165587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.440042 (E_RNA) where: Base-Base interactions energy: -364.587 where: short stacking energy: -130.727 Base-Backbone interact. energy: -0.813 local terms energy: -147.039645 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -43.709 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -566.315914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.315914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.398611 (E_RNA) where: Base-Base interactions energy: -408.694 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.002 local terms energy: -157.702397 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -49.209 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: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -564.272748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.272748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.377838 (E_RNA) where: Base-Base interactions energy: -406.919 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.004 local terms energy: -157.454421 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -26.666 tors. eta vs tors. theta energy: -49.045 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: 3, replica: 8 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -562.452477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.452477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.539803 (E_RNA) where: Base-Base interactions energy: -399.424 where: short stacking energy: -157.463 Base-Backbone interact. energy: 0.311 local terms energy: -163.426343 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -48.127 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: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -547.824488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.824488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.345910 (E_RNA) where: Base-Base interactions energy: -394.930 where: short stacking energy: -153.593 Base-Backbone interact. energy: -0.076 local terms energy: -153.339229 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -548.252093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.252093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.466815 (E_RNA) where: Base-Base interactions energy: -395.445 where: short stacking energy: -149.751 Base-Backbone interact. energy: 0.487 local terms energy: -153.509400 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -534.238584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.238584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.361603 (E_RNA) where: Base-Base interactions energy: -382.380 where: short stacking energy: -145.252 Base-Backbone interact. energy: 0.072 local terms energy: -152.053837 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -42.959 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: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -548.157440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.157440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.495723 (E_RNA) where: Base-Base interactions energy: -403.191 where: short stacking energy: -164.792 Base-Backbone interact. energy: -0.042 local terms energy: -145.262016 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -523.414629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.414629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.086587 (E_RNA) where: Base-Base interactions energy: -373.868 where: short stacking energy: -148.495 Base-Backbone interact. energy: -0.551 local terms energy: -149.667416 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -516.063475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.063475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.569630 (E_RNA) where: Base-Base interactions energy: -382.081 where: short stacking energy: -151.193 Base-Backbone interact. energy: -0.034 local terms energy: -134.454899 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -491.744778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.744778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.747632 (E_RNA) where: Base-Base interactions energy: -365.694 where: short stacking energy: -138.312 Base-Backbone interact. energy: -0.150 local terms energy: -126.903142 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 1.003 (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: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -572.302180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.302180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.534625 (E_RNA) where: Base-Base interactions energy: -409.041 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.043 local terms energy: -163.450465 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -22.325 tors. eta vs tors. theta energy: -49.734 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: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -563.777179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.777179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.827450 (E_RNA) where: Base-Base interactions energy: -401.250 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.676 local terms energy: -161.901847 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -50.737 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: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -559.425916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.425916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.709524 (E_RNA) where: Base-Base interactions energy: -392.755 where: short stacking energy: -154.726 Base-Backbone interact. energy: -0.156 local terms energy: -166.798750 where: bonds (distance) C4'-P energy: -29.778 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -45.960 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: 4, replica: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -554.863548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.863548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.466782 (E_RNA) where: Base-Base interactions energy: -403.697 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.158 local terms energy: -151.611999 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.603 (S_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: 263 Temperature: 1.100000 Total energy: -552.027389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.027389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.263523 (E_RNA) where: Base-Base interactions energy: -396.579 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.371 local terms energy: -155.313143 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -51.111 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: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -539.279060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.279060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.571389 (E_RNA) where: Base-Base interactions energy: -386.857 where: short stacking energy: -152.357 Base-Backbone interact. energy: -0.015 local terms energy: -152.699497 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -45.292 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: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -526.428703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.428703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.689236 (E_RNA) where: Base-Base interactions energy: -383.593 where: short stacking energy: -151.328 Base-Backbone interact. energy: -0.403 local terms energy: -142.693203 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -46.532 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -523.022156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.022156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.310507 (E_RNA) where: Base-Base interactions energy: -388.893 where: short stacking energy: -152.640 Base-Backbone interact. energy: -0.220 local terms energy: -134.197736 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -44.685 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: 9, replica: 3 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -524.380209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.380209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.799560 (E_RNA) where: Base-Base interactions energy: -374.771 where: short stacking energy: -146.082 Base-Backbone interact. energy: -0.015 local terms energy: -150.013288 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -493.766850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.766850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.613211 (E_RNA) where: Base-Base interactions energy: -365.916 where: short stacking energy: -144.857 Base-Backbone interact. energy: -0.006 local terms energy: -128.691435 where: bonds (distance) C4'-P energy: -14.019 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -570.154543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.154543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.154543 (E_RNA) where: Base-Base interactions energy: -409.162 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.324 local terms energy: -160.668500 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -50.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -562.214597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.214597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.452756 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -162.490 Base-Backbone interact. energy: -0.001 local terms energy: -156.053345 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -50.756 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -553.903360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.903360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.246456 (E_RNA) where: Base-Base interactions energy: -397.240 where: short stacking energy: -152.377 Base-Backbone interact. energy: -0.157 local terms energy: -156.849983 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -45.686 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: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -546.201079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.201079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.425507 (E_RNA) where: Base-Base interactions energy: -391.122 where: short stacking energy: -151.422 Base-Backbone interact. energy: -0.094 local terms energy: -155.209477 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -47.001 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: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -555.686015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.686015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.043973 (E_RNA) where: Base-Base interactions energy: -395.797 where: short stacking energy: -157.936 Base-Backbone interact. energy: -0.079 local terms energy: -160.167741 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -48.704 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: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -544.303988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.303988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.571547 (E_RNA) where: Base-Base interactions energy: -395.763 where: short stacking energy: -152.049 Base-Backbone interact. energy: 0.536 local terms energy: -149.344731 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -46.304 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: 7, replica: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -526.580496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.580496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.279782 (E_RNA) where: Base-Base interactions energy: -369.940 where: short stacking energy: -151.928 Base-Backbone interact. energy: -0.349 local terms energy: -156.991270 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -33.515 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -522.004118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.004118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.309931 (E_RNA) where: Base-Base interactions energy: -373.066 where: short stacking energy: -144.278 Base-Backbone interact. energy: -0.011 local terms energy: -149.232732 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -31.221 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -44.444 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -508.855690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.855690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.329536 (E_RNA) where: Base-Base interactions energy: -363.113 where: short stacking energy: -140.501 Base-Backbone interact. energy: -0.043 local terms energy: -146.173462 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -44.824 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: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -488.534301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.534301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.253954 (E_RNA) where: Base-Base interactions energy: -358.588 where: short stacking energy: -140.481 Base-Backbone interact. energy: -0.013 local terms energy: -133.653007 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -570.142629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.142629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.318460 (E_RNA) where: Base-Base interactions energy: -402.487 where: short stacking energy: -160.059 Base-Backbone interact. energy: -0.007 local terms energy: -167.824410 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -565.105264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.105264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.241301 (E_RNA) where: Base-Base interactions energy: -401.505 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.158 local terms energy: -163.578573 where: bonds (distance) C4'-P energy: -32.477 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -46.903 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: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -561.823720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.823720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.092615 (E_RNA) where: Base-Base interactions energy: -405.835 where: short stacking energy: -160.593 Base-Backbone interact. energy: -0.050 local terms energy: -156.207667 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -48.089 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -549.430616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.430616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.512439 (E_RNA) where: Base-Base interactions energy: -401.225 where: short stacking energy: -157.649 Base-Backbone interact. energy: -0.382 local terms energy: -147.906211 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -46.363 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: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -541.261889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.261889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.387598 (E_RNA) where: Base-Base interactions energy: -387.777 where: short stacking energy: -151.284 Base-Backbone interact. energy: -0.640 local terms energy: -152.970296 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -48.841 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: 265 Temperature: 1.150000 Total energy: -544.454008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.454008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.658555 (E_RNA) where: Base-Base interactions energy: -393.721 where: short stacking energy: -154.693 Base-Backbone interact. energy: 0.082 local terms energy: -151.019134 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -43.826 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: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -536.366892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.366892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.526494 (E_RNA) where: Base-Base interactions energy: -387.131 where: short stacking energy: -145.904 Base-Backbone interact. energy: -0.305 local terms energy: -149.090834 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -525.491613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.491613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.924758 (E_RNA) where: Base-Base interactions energy: -376.319 where: short stacking energy: -144.511 Base-Backbone interact. energy: -0.238 local terms energy: -149.367643 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -45.723 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: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -519.250902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.250902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.780910 (E_RNA) where: Base-Base interactions energy: -383.516 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.096 local terms energy: -136.168318 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -42.384 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: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -508.352283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.352283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.762066 (E_RNA) where: Base-Base interactions energy: -376.836 where: short stacking energy: -144.702 Base-Backbone interact. energy: -0.171 local terms energy: -131.754645 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -42.749 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: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -570.121138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.121138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.135247 (E_RNA) where: Base-Base interactions energy: -401.907 where: short stacking energy: -161.241 Base-Backbone interact. energy: -0.634 local terms energy: -167.593893 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -47.940 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: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -559.902448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.902448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.111724 (E_RNA) where: Base-Base interactions energy: -398.756 where: short stacking energy: -155.292 Base-Backbone interact. energy: -0.063 local terms energy: -161.293156 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -50.152 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: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -549.917900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.917900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.343051 (E_RNA) where: Base-Base interactions energy: -397.085 where: short stacking energy: -152.092 Base-Backbone interact. energy: -0.119 local terms energy: -153.139870 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -46.759 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: 4, replica: 6 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -542.289426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.289426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.836361 (E_RNA) where: Base-Base interactions energy: -397.323 where: short stacking energy: -156.374 Base-Backbone interact. energy: -0.099 local terms energy: -145.414004 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -548.189190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.189190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.285730 (E_RNA) where: Base-Base interactions energy: -397.305 where: short stacking energy: -155.319 Base-Backbone interact. energy: -0.102 local terms energy: -150.878103 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -45.395 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: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -536.711102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.711102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.972670 (E_RNA) where: Base-Base interactions energy: -392.817 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.452 local terms energy: -143.703311 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -531.645160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.645160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.786474 (E_RNA) where: Base-Base interactions energy: -389.159 where: short stacking energy: -153.262 Base-Backbone interact. energy: -0.058 local terms energy: -143.569205 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 1.141 (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: 266 Temperature: 1.250000 Total energy: -523.156443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.156443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.672218 (E_RNA) where: Base-Base interactions energy: -380.069 where: short stacking energy: -152.604 Base-Backbone interact. energy: -0.120 local terms energy: -143.483711 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -521.989073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.989073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.498880 (E_RNA) where: Base-Base interactions energy: -383.915 where: short stacking energy: -148.738 Base-Backbone interact. energy: -0.227 local terms energy: -138.357213 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -506.031687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.031687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.430910 (E_RNA) where: Base-Base interactions energy: -373.300 where: short stacking energy: -145.894 Base-Backbone interact. energy: 1.034 local terms energy: -134.164727 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -573.641907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.641907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.913109 (E_RNA) where: Base-Base interactions energy: -413.039 where: short stacking energy: -162.117 Base-Backbone interact. energy: -0.019 local terms energy: -160.854446 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -50.481 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: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -572.265328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.265328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.505873 (E_RNA) where: Base-Base interactions energy: -407.628 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.097 local terms energy: -164.781470 where: bonds (distance) C4'-P energy: -34.288 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -49.098 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: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -552.617341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.617341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.972290 (E_RNA) where: Base-Base interactions energy: -397.985 where: short stacking energy: -156.816 Base-Backbone interact. energy: -0.119 local terms energy: -154.868391 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -47.889 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: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -545.743626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.743626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.824628 (E_RNA) where: Base-Base interactions energy: -391.079 where: short stacking energy: -151.926 Base-Backbone interact. energy: -0.020 local terms energy: -154.726083 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -45.121 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: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -544.879288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.879288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.150178 (E_RNA) where: Base-Base interactions energy: -390.352 where: short stacking energy: -151.038 Base-Backbone interact. energy: -0.007 local terms energy: -154.791039 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -537.304809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.304809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.170646 (E_RNA) where: Base-Base interactions energy: -387.508 where: short stacking energy: -152.743 Base-Backbone interact. energy: -0.008 local terms energy: -150.654545 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -528.587116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.587116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.847983 (E_RNA) where: Base-Base interactions energy: -381.489 where: short stacking energy: -152.165 Base-Backbone interact. energy: -0.061 local terms energy: -147.297746 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -530.043577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.043577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.671615 (E_RNA) where: Base-Base interactions energy: -389.144 where: short stacking energy: -149.895 Base-Backbone interact. energy: 1.959 local terms energy: -143.486772 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -513.710239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.710239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.034703 (E_RNA) where: Base-Base interactions energy: -361.794 where: short stacking energy: -138.284 Base-Backbone interact. energy: -0.169 local terms energy: -152.071441 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -24.213 tors. eta vs tors. theta energy: -47.189 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: 5 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -512.655045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.655045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.780321 (E_RNA) where: Base-Base interactions energy: -380.002 where: short stacking energy: -142.335 Base-Backbone interact. energy: -0.734 local terms energy: -132.044456 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -568.747524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.747524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.036012 (E_RNA) where: Base-Base interactions energy: -409.810 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.172 local terms energy: -159.053860 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -46.115 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: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -566.006701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.006701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.191025 (E_RNA) where: Base-Base interactions energy: -406.754 where: short stacking energy: -161.322 Base-Backbone interact. energy: 0.206 local terms energy: -159.643206 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -50.677 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: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -561.159896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.159896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.432359 (E_RNA) where: Base-Base interactions energy: -401.657 where: short stacking energy: -157.344 Base-Backbone interact. energy: -0.053 local terms energy: -159.722656 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -545.962791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.962791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.147739 (E_RNA) where: Base-Base interactions energy: -394.064 where: short stacking energy: -151.006 Base-Backbone interact. energy: -0.156 local terms energy: -151.927046 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -543.401639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.401639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.798213 (E_RNA) where: Base-Base interactions energy: -386.978 where: short stacking energy: -151.591 Base-Backbone interact. energy: -0.051 local terms energy: -156.768945 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -48.005 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -538.919796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.919796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.063614 (E_RNA) where: Base-Base interactions energy: -393.648 where: short stacking energy: -148.695 Base-Backbone interact. energy: -0.004 local terms energy: -145.411950 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -526.456459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.456459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.775710 (E_RNA) where: Base-Base interactions energy: -374.499 where: short stacking energy: -143.284 Base-Backbone interact. energy: -0.132 local terms energy: -152.144503 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -532.451608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.451608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.655012 (E_RNA) where: Base-Base interactions energy: -392.872 where: short stacking energy: -143.597 Base-Backbone interact. energy: -0.239 local terms energy: -139.543581 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -514.190374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.190374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.603824 (E_RNA) where: Base-Base interactions energy: -385.448 where: short stacking energy: -144.915 Base-Backbone interact. energy: 0.147 local terms energy: -129.302828 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -502.316774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.316774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.623305 (E_RNA) where: Base-Base interactions energy: -366.974 where: short stacking energy: -144.955 Base-Backbone interact. energy: -0.217 local terms energy: -135.432024 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -566.019908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.019908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.244483 (E_RNA) where: Base-Base interactions energy: -408.198 where: short stacking energy: -160.756 Base-Backbone interact. energy: -0.140 local terms energy: -157.907011 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -48.884 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: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -561.845296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.845296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.116159 (E_RNA) where: Base-Base interactions energy: -404.616 where: short stacking energy: -159.478 Base-Backbone interact. energy: -0.008 local terms energy: -157.492048 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -47.751 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: 3, replica: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -556.893947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.893947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.234801 (E_RNA) where: Base-Base interactions energy: -398.673 where: short stacking energy: -159.092 Base-Backbone interact. energy: -0.127 local terms energy: -158.434912 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -49.396 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: 4, replica: 9 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -548.610613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.610613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.895899 (E_RNA) where: Base-Base interactions energy: -404.803 where: short stacking energy: -154.424 Base-Backbone interact. energy: -0.020 local terms energy: -144.072896 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -47.255 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: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -542.886773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.886773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.101279 (E_RNA) where: Base-Base interactions energy: -390.031 where: short stacking energy: -153.289 Base-Backbone interact. energy: -0.016 local terms energy: -153.054542 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -26.690 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -532.111426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.111426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.383943 (E_RNA) where: Base-Base interactions energy: -375.415 where: short stacking energy: -150.690 Base-Backbone interact. energy: -0.303 local terms energy: -156.666256 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -49.171 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: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -522.333972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.333972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.581007 (E_RNA) where: Base-Base interactions energy: -376.665 where: short stacking energy: -142.684 Base-Backbone interact. energy: -0.251 local terms energy: -145.664902 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -43.738 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: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -519.621286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.621286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.069092 (E_RNA) where: Base-Base interactions energy: -383.814 where: short stacking energy: -147.264 Base-Backbone interact. energy: 1.227 local terms energy: -137.482660 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -46.962 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: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -511.859986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.859986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.352693 (E_RNA) where: Base-Base interactions energy: -371.336 where: short stacking energy: -145.945 Base-Backbone interact. energy: -0.021 local terms energy: -140.995350 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -44.799 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: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -504.647894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.647894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.720004 (E_RNA) where: Base-Base interactions energy: -380.412 where: short stacking energy: -142.633 Base-Backbone interact. energy: -0.118 local terms energy: -124.190000 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -43.505 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: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -568.675715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.675715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.796709 (E_RNA) where: Base-Base interactions energy: -414.536 where: short stacking energy: -160.428 Base-Backbone interact. energy: -0.001 local terms energy: -154.259803 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -47.484 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: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -558.685274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.685274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.793081 (E_RNA) where: Base-Base interactions energy: -400.827 where: short stacking energy: -153.689 Base-Backbone interact. energy: -0.157 local terms energy: -157.809093 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -48.897 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: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -553.177911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.177911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.317009 (E_RNA) where: Base-Base interactions energy: -409.819 where: short stacking energy: -164.463 Base-Backbone interact. energy: -0.004 local terms energy: -143.494122 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -549.953412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.953412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.324566 (E_RNA) where: Base-Base interactions energy: -391.846 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.004 local terms energy: -158.474540 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -49.749 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: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -547.774398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.774398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.893132 (E_RNA) where: Base-Base interactions energy: -402.271 where: short stacking energy: -153.051 Base-Backbone interact. energy: -0.196 local terms energy: -145.425809 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -47.780 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: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -531.712117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.712117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.143098 (E_RNA) where: Base-Base interactions energy: -383.925 where: short stacking energy: -150.959 Base-Backbone interact. energy: -0.302 local terms energy: -147.916830 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -44.895 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: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -534.334276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.334276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.502739 (E_RNA) where: Base-Base interactions energy: -387.398 where: short stacking energy: -152.273 Base-Backbone interact. energy: -0.035 local terms energy: -148.070147 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -46.115 Dist. restrs. and SS energy: 1.168 (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: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -511.864051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.864051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.828805 (E_RNA) where: Base-Base interactions energy: -367.693 where: short stacking energy: -143.507 Base-Backbone interact. energy: -0.060 local terms energy: -145.076123 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -520.442534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.442534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.819154 (E_RNA) where: Base-Base interactions energy: -378.059 where: short stacking energy: -146.116 Base-Backbone interact. energy: -0.824 local terms energy: -141.936449 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -47.160 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -507.456647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.456647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.726091 (E_RNA) where: Base-Base interactions energy: -376.925 where: short stacking energy: -150.937 Base-Backbone interact. energy: -0.379 local terms energy: -130.422627 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -44.517 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: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -562.778231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.778231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.248711 (E_RNA) where: Base-Base interactions energy: -406.151 where: short stacking energy: -162.450 Base-Backbone interact. energy: -0.010 local terms energy: -157.087400 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -47.855 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: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -563.113962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.113962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.438270 (E_RNA) where: Base-Base interactions energy: -401.366 where: short stacking energy: -154.667 Base-Backbone interact. energy: -0.186 local terms energy: -161.886244 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -35.300 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -48.236 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: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -557.369934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.369934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.782908 (E_RNA) where: Base-Base interactions energy: -394.541 where: short stacking energy: -152.645 Base-Backbone interact. energy: -1.077 local terms energy: -162.165395 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -558.509450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.509450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.671903 (E_RNA) where: Base-Base interactions energy: -401.271 where: short stacking energy: -161.876 Base-Backbone interact. energy: -0.001 local terms energy: -157.400186 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -46.270 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: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -537.710520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.710520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.268151 (E_RNA) where: Base-Base interactions energy: -403.789 where: short stacking energy: -159.813 Base-Backbone interact. energy: -0.521 local terms energy: -133.958320 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -526.066655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.066655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.672693 (E_RNA) where: Base-Base interactions energy: -375.857 where: short stacking energy: -151.864 Base-Backbone interact. energy: -0.414 local terms energy: -150.401603 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -536.993435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.993435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.348698 (E_RNA) where: Base-Base interactions energy: -381.455 where: short stacking energy: -149.774 Base-Backbone interact. energy: -0.058 local terms energy: -155.836175 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -46.021 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: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -531.524871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.524871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.929401 (E_RNA) where: Base-Base interactions energy: -376.612 where: short stacking energy: -150.374 Base-Backbone interact. energy: -0.688 local terms energy: -154.628757 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -26.545 tors. eta vs tors. theta energy: -42.953 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: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -517.771430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.771430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.205130 (E_RNA) where: Base-Base interactions energy: -373.444 where: short stacking energy: -140.866 Base-Backbone interact. energy: -0.129 local terms energy: -144.631775 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -45.611 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: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -508.760492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.760492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.904676 (E_RNA) where: Base-Base interactions energy: -377.392 where: short stacking energy: -143.217 Base-Backbone interact. energy: 0.172 local terms energy: -131.684936 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -45.643 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: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -571.384533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.384533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.411773 (E_RNA) where: Base-Base interactions energy: -412.046 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.004 local terms energy: -159.362209 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -23.528 tors. eta vs tors. theta energy: -48.305 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: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -556.147340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.147340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.344476 (E_RNA) where: Base-Base interactions energy: -391.403 where: short stacking energy: -149.254 Base-Backbone interact. energy: -0.018 local terms energy: -164.923390 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -47.681 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: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -554.244321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.244321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.623305 (E_RNA) where: Base-Base interactions energy: -389.212 where: short stacking energy: -153.362 Base-Backbone interact. energy: -0.250 local terms energy: -165.161057 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -29.147 tors. eta vs tors. theta energy: -47.116 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: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -551.000312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.000312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.172179 (E_RNA) where: Base-Base interactions energy: -395.544 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.138 local terms energy: -155.489450 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -44.638 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -540.845842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.845842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.314772 (E_RNA) where: Base-Base interactions energy: -391.684 where: short stacking energy: -155.874 Base-Backbone interact. energy: -0.238 local terms energy: -149.392970 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -48.633 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: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -532.038080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.038080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.185818 (E_RNA) where: Base-Base interactions energy: -387.049 where: short stacking energy: -148.549 Base-Backbone interact. energy: -0.004 local terms energy: -145.133085 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -528.853905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.853905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.406576 (E_RNA) where: Base-Base interactions energy: -381.194 where: short stacking energy: -144.264 Base-Backbone interact. energy: -0.004 local terms energy: -148.208629 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -44.431 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -538.610192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.610192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.813001 (E_RNA) where: Base-Base interactions energy: -384.513 where: short stacking energy: -150.114 Base-Backbone interact. energy: -0.019 local terms energy: -154.280805 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -518.889077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.889077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.686003 (E_RNA) where: Base-Base interactions energy: -376.684 where: short stacking energy: -146.687 Base-Backbone interact. energy: 0.245 local terms energy: -143.246922 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -42.500 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -513.814015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.814015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.489688 (E_RNA) where: Base-Base interactions energy: -363.269 where: short stacking energy: -138.028 Base-Backbone interact. energy: 0.739 local terms energy: -151.959614 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.676 (S_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: 273 Temperature: 0.900000 Total energy: -574.634691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.634691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.813382 (E_RNA) where: Base-Base interactions energy: -408.478 where: short stacking energy: -158.136 Base-Backbone interact. energy: -0.011 local terms energy: -166.324190 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -557.236679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.236679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.785671 (E_RNA) where: Base-Base interactions energy: -398.415 where: short stacking energy: -149.293 Base-Backbone interact. energy: -0.170 local terms energy: -159.200208 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -45.854 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -558.869134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.869134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.980406 (E_RNA) where: Base-Base interactions energy: -399.855 where: short stacking energy: -155.598 Base-Backbone interact. energy: 0.124 local terms energy: -159.248753 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -51.152 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: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -550.635676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.635676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.698494 (E_RNA) where: Base-Base interactions energy: -385.040 where: short stacking energy: -144.211 Base-Backbone interact. energy: -0.093 local terms energy: -165.565786 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -27.729 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -533.876240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.876240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.486252 (E_RNA) where: Base-Base interactions energy: -385.472 where: short stacking energy: -144.839 Base-Backbone interact. energy: -0.012 local terms energy: -149.003088 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -44.804 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -529.511119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.511119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.774605 (E_RNA) where: Base-Base interactions energy: -379.472 where: short stacking energy: -148.194 Base-Backbone interact. energy: -0.006 local terms energy: -150.296352 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -47.638 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: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -525.244796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.244796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.595643 (E_RNA) where: Base-Base interactions energy: -383.322 where: short stacking energy: -150.375 Base-Backbone interact. energy: -0.047 local terms energy: -142.226433 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -45.107 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: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -523.342676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.342676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.692250 (E_RNA) where: Base-Base interactions energy: -385.098 where: short stacking energy: -147.467 Base-Backbone interact. energy: -0.047 local terms energy: -138.547450 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -44.456 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: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -511.229602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.229602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.509456 (E_RNA) where: Base-Base interactions energy: -378.485 where: short stacking energy: -148.308 Base-Backbone interact. energy: 3.352 local terms energy: -136.376822 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -49.470 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: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -509.079869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.079869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.553657 (E_RNA) where: Base-Base interactions energy: -364.155 where: short stacking energy: -137.865 Base-Backbone interact. energy: -0.001 local terms energy: -145.397065 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -44.253 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -568.772467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.772467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.933733 (E_RNA) where: Base-Base interactions energy: -404.899 where: short stacking energy: -155.824 Base-Backbone interact. energy: -0.247 local terms energy: -163.788324 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -48.711 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: 1 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -563.709054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.709054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.159717 (E_RNA) where: Base-Base interactions energy: -402.157 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.050 local terms energy: -161.952781 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -49.212 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: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -559.642434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.642434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.747082 (E_RNA) where: Base-Base interactions energy: -402.012 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.097 local terms energy: -157.637336 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -47.623 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: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -551.218419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.218419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.350895 (E_RNA) where: Base-Base interactions energy: -403.079 where: short stacking energy: -151.289 Base-Backbone interact. energy: -0.024 local terms energy: -148.248232 where: bonds (distance) C4'-P energy: -23.694 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -48.133 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: 274 Temperature: 1.100000 Total energy: -541.888417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.888417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.117165 (E_RNA) where: Base-Base interactions energy: -386.611 where: short stacking energy: -146.838 Base-Backbone interact. energy: -0.088 local terms energy: -155.418317 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -45.253 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: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -533.367013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.367013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.553872 (E_RNA) where: Base-Base interactions energy: -387.650 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.014 local terms energy: -145.889623 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -522.621445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.621445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.719386 (E_RNA) where: Base-Base interactions energy: -374.921 where: short stacking energy: -148.034 Base-Backbone interact. energy: -0.171 local terms energy: -147.627592 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -44.744 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: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -524.881638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.881638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.128432 (E_RNA) where: Base-Base interactions energy: -384.805 where: short stacking energy: -145.966 Base-Backbone interact. energy: 0.293 local terms energy: -140.616361 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -41.977 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: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -524.058990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.058990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.690726 (E_RNA) where: Base-Base interactions energy: -376.717 where: short stacking energy: -152.921 Base-Backbone interact. energy: -0.746 local terms energy: -147.227479 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -516.167226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.167226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.564271 (E_RNA) where: Base-Base interactions energy: -377.577 where: short stacking energy: -141.678 Base-Backbone interact. energy: -0.058 local terms energy: -138.928915 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -572.648338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.648338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.771130 (E_RNA) where: Base-Base interactions energy: -411.427 where: short stacking energy: -162.894 Base-Backbone interact. energy: -0.593 local terms energy: -160.750261 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -47.871 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -564.568323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.568323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.698367 (E_RNA) where: Base-Base interactions energy: -402.949 where: short stacking energy: -155.836 Base-Backbone interact. energy: -0.266 local terms energy: -161.482927 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -36.495 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -45.344 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: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -544.457021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.457021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.547743 (E_RNA) where: Base-Base interactions energy: -394.079 where: short stacking energy: -154.669 Base-Backbone interact. energy: 1.614 local terms energy: -152.082698 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -48.590 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: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -545.476945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.476945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.750287 (E_RNA) where: Base-Base interactions energy: -386.507 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.012 local terms energy: -159.230702 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -31.659 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -46.541 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -540.141964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.141964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.376693 (E_RNA) where: Base-Base interactions energy: -397.184 where: short stacking energy: -159.590 Base-Backbone interact. energy: -0.030 local terms energy: -143.162581 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -47.190 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: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -539.423719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.423719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.679535 (E_RNA) where: Base-Base interactions energy: -388.745 where: short stacking energy: -157.044 Base-Backbone interact. energy: 0.163 local terms energy: -151.097510 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -538.405733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.405733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.520506 (E_RNA) where: Base-Base interactions energy: -396.193 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.004 local terms energy: -142.323680 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -46.407 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: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -511.675106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.675106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.802184 (E_RNA) where: Base-Base interactions energy: -367.827 where: short stacking energy: -140.592 Base-Backbone interact. energy: -0.467 local terms energy: -143.508498 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -42.164 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: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -516.893948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.893948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.343269 (E_RNA) where: Base-Base interactions energy: -376.498 where: short stacking energy: -146.464 Base-Backbone interact. energy: -0.004 local terms energy: -140.841662 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -41.178 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -504.535839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.535839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.139750 (E_RNA) where: Base-Base interactions energy: -374.577 where: short stacking energy: -139.396 Base-Backbone interact. energy: -0.243 local terms energy: -130.319040 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -39.140 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -573.734851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.734851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.912572 (E_RNA) where: Base-Base interactions energy: -410.744 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.038 local terms energy: -163.130997 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -569.298666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.298666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.476323 (E_RNA) where: Base-Base interactions energy: -406.693 where: short stacking energy: -162.318 Base-Backbone interact. energy: -0.089 local terms energy: -162.693988 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -31.662 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -49.400 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: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -543.126032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.126032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.161443 (E_RNA) where: Base-Base interactions energy: -402.617 where: short stacking energy: -155.059 Base-Backbone interact. energy: 1.193 local terms energy: -141.737768 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -45.379 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: 276 Temperature: 1.050000 Total energy: -550.194602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.194602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.429144 (E_RNA) where: Base-Base interactions energy: -395.715 where: short stacking energy: -150.988 Base-Backbone interact. energy: -0.576 local terms energy: -154.137834 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -48.664 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: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -548.236883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.236883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.443724 (E_RNA) where: Base-Base interactions energy: -396.246 where: short stacking energy: -150.924 Base-Backbone interact. energy: -0.315 local terms energy: -151.882277 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -532.172137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.172137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.435153 (E_RNA) where: Base-Base interactions energy: -389.766 where: short stacking energy: -149.438 Base-Backbone interact. energy: -0.091 local terms energy: -142.578086 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -46.369 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: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -520.999470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.999470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.519596 (E_RNA) where: Base-Base interactions energy: -380.448 where: short stacking energy: -151.254 Base-Backbone interact. energy: -0.302 local terms energy: -140.769389 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -515.577150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.577150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.543745 (E_RNA) where: Base-Base interactions energy: -379.495 where: short stacking energy: -148.034 Base-Backbone interact. energy: -0.096 local terms energy: -136.953178 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -518.501173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.501173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.064441 (E_RNA) where: Base-Base interactions energy: -378.033 where: short stacking energy: -142.994 Base-Backbone interact. energy: -0.542 local terms energy: -140.488881 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -46.129 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: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -503.084254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.084254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.713679 (E_RNA) where: Base-Base interactions energy: -365.843 where: short stacking energy: -141.630 Base-Backbone interact. energy: -0.091 local terms energy: -137.780029 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -46.233 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -566.610923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.610923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.709469 (E_RNA) where: Base-Base interactions energy: -408.532 where: short stacking energy: -157.525 Base-Backbone interact. energy: -0.107 local terms energy: -158.070784 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -49.627 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: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -562.869538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.869538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.056778 (E_RNA) where: Base-Base interactions energy: -405.089 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.790 local terms energy: -157.177001 where: bonds (distance) C4'-P energy: -33.169 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -46.093 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: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -560.557936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.557936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.784261 (E_RNA) where: Base-Base interactions energy: -404.486 where: short stacking energy: -154.573 Base-Backbone interact. energy: -0.003 local terms energy: -156.295765 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -46.986 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: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -544.305971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.305971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.517515 (E_RNA) where: Base-Base interactions energy: -395.852 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.364 local terms energy: -148.300888 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -47.098 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: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -538.620951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.620951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.865558 (E_RNA) where: Base-Base interactions energy: -390.821 where: short stacking energy: -156.861 Base-Backbone interact. energy: 0.069 local terms energy: -148.113766 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -45.687 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: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -546.703785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.703785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.750108 (E_RNA) where: Base-Base interactions energy: -393.204 where: short stacking energy: -155.510 Base-Backbone interact. energy: -0.141 local terms energy: -153.404352 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -50.358 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: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -528.052395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.052395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.378879 (E_RNA) where: Base-Base interactions energy: -387.926 where: short stacking energy: -146.266 Base-Backbone interact. energy: -0.091 local terms energy: -140.361814 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -43.970 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: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -521.246608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.246608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.463625 (E_RNA) where: Base-Base interactions energy: -392.820 where: short stacking energy: -147.682 Base-Backbone interact. energy: -0.005 local terms energy: -128.638990 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -517.492718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.492718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.952643 (E_RNA) where: Base-Base interactions energy: -379.234 where: short stacking energy: -150.793 Base-Backbone interact. energy: -0.103 local terms energy: -138.615178 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -509.405269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.405269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.902756 (E_RNA) where: Base-Base interactions energy: -370.245 where: short stacking energy: -148.248 Base-Backbone interact. energy: -0.125 local terms energy: -139.532629 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -47.188 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -564.583757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.583757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.018365 (E_RNA) where: Base-Base interactions energy: -404.395 where: short stacking energy: -160.817 Base-Backbone interact. energy: -0.159 local terms energy: -160.464248 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -566.705595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.705595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.038595 (E_RNA) where: Base-Base interactions energy: -406.907 where: short stacking energy: -159.662 Base-Backbone interact. energy: 0.145 local terms energy: -160.276906 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -46.675 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: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -553.273667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.273667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.403809 (E_RNA) where: Base-Base interactions energy: -402.713 where: short stacking energy: -155.713 Base-Backbone interact. energy: -0.006 local terms energy: -150.684718 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -546.838796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.838796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.242118 (E_RNA) where: Base-Base interactions energy: -392.771 where: short stacking energy: -149.310 Base-Backbone interact. energy: -0.031 local terms energy: -154.439395 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -48.205 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: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -548.518692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.518692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.741301 (E_RNA) where: Base-Base interactions energy: -394.634 where: short stacking energy: -151.914 Base-Backbone interact. energy: 0.602 local terms energy: -154.709013 where: bonds (distance) C4'-P energy: -30.609 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -46.413 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: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -539.536660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.536660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.922716 (E_RNA) where: Base-Base interactions energy: -391.168 where: short stacking energy: -150.391 Base-Backbone interact. energy: -0.064 local terms energy: -148.690906 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -43.008 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: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -545.173992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.173992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.215871 (E_RNA) where: Base-Base interactions energy: -399.831 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.111 local terms energy: -145.273749 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -48.733 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: -519.655372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.655372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.163636 (E_RNA) where: Base-Base interactions energy: -371.764 where: short stacking energy: -142.331 Base-Backbone interact. energy: -0.316 local terms energy: -148.083863 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -507.525883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.525883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.155512 (E_RNA) where: Base-Base interactions energy: -375.391 where: short stacking energy: -140.715 Base-Backbone interact. energy: -0.043 local terms energy: -132.721996 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -514.800090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.800090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.445562 (E_RNA) where: Base-Base interactions energy: -368.235 where: short stacking energy: -144.116 Base-Backbone interact. energy: 0.311 local terms energy: -147.521830 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -43.779 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -576.809285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.809285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.854599 (E_RNA) where: Base-Base interactions energy: -414.168 where: short stacking energy: -162.968 Base-Backbone interact. energy: 0.697 local terms energy: -163.383087 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -47.968 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: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -562.722927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.722927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.197603 (E_RNA) where: Base-Base interactions energy: -393.668 where: short stacking energy: -154.533 Base-Backbone interact. energy: -0.035 local terms energy: -169.494420 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -47.255 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: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -561.667813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.667813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.979375 (E_RNA) where: Base-Base interactions energy: -405.795 where: short stacking energy: -165.209 Base-Backbone interact. energy: -0.062 local terms energy: -156.122465 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -50.922 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: 4, replica: 9 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -541.319988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.319988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.605332 (E_RNA) where: Base-Base interactions energy: -391.081 where: short stacking energy: -151.152 Base-Backbone interact. energy: -0.989 local terms energy: -149.535437 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -47.442 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: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -544.362435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.362435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.415273 (E_RNA) where: Base-Base interactions energy: -397.745 where: short stacking energy: -152.326 Base-Backbone interact. energy: -0.375 local terms energy: -146.294681 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -47.526 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: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -552.269401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.269401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.551935 (E_RNA) where: Base-Base interactions energy: -401.501 where: short stacking energy: -158.055 Base-Backbone interact. energy: -0.062 local terms energy: -150.988380 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -24.430 tors. eta vs tors. theta energy: -48.016 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: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -527.857972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.857972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.034343 (E_RNA) where: Base-Base interactions energy: -386.399 where: short stacking energy: -152.149 Base-Backbone interact. energy: -0.067 local terms energy: -141.568678 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -531.130571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.130571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.553682 (E_RNA) where: Base-Base interactions energy: -386.872 where: short stacking energy: -150.445 Base-Backbone interact. energy: -0.074 local terms energy: -144.607359 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -46.632 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: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -517.885126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.885126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.486602 (E_RNA) where: Base-Base interactions energy: -364.762 where: short stacking energy: -137.060 Base-Backbone interact. energy: -0.690 local terms energy: -153.034722 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -20.897 tors. eta vs tors. theta energy: -45.898 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: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -517.774547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.774547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.134068 (E_RNA) where: Base-Base interactions energy: -383.377 where: short stacking energy: -152.587 Base-Backbone interact. energy: -0.021 local terms energy: -134.735741 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -17.609 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -46.801 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -570.863148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.863148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.184283 (E_RNA) where: Base-Base interactions energy: -418.500 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.165 local terms energy: -152.519062 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -48.356 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: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -561.291085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.291085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.540814 (E_RNA) where: Base-Base interactions energy: -401.967 where: short stacking energy: -158.297 Base-Backbone interact. energy: -0.068 local terms energy: -159.505226 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -46.099 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: 3, replica: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -561.685659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.685659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.809569 (E_RNA) where: Base-Base interactions energy: -395.207 where: short stacking energy: -152.984 Base-Backbone interact. energy: -0.005 local terms energy: -166.597830 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -48.393 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: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -555.582076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.582076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.715554 (E_RNA) where: Base-Base interactions energy: -400.098 where: short stacking energy: -150.105 Base-Backbone interact. energy: 0.276 local terms energy: -155.893157 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -24.749 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -537.912325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.912325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.528469 (E_RNA) where: Base-Base interactions energy: -381.652 where: short stacking energy: -148.983 Base-Backbone interact. energy: -0.038 local terms energy: -156.838549 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -548.737544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.737544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.880143 (E_RNA) where: Base-Base interactions energy: -406.622 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.018 local terms energy: -142.240293 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -529.543913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.543913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.129185 (E_RNA) where: Base-Base interactions energy: -387.089 where: short stacking energy: -152.366 Base-Backbone interact. energy: -0.032 local terms energy: -143.008309 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -527.592081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.592081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.762207 (E_RNA) where: Base-Base interactions energy: -382.712 where: short stacking energy: -147.889 Base-Backbone interact. energy: -0.003 local terms energy: -145.047014 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -47.825 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: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -516.326799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.326799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.537099 (E_RNA) where: Base-Base interactions energy: -375.180 where: short stacking energy: -142.102 Base-Backbone interact. energy: -0.148 local terms energy: -141.208727 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -45.778 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: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -513.151303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.151303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.416515 (E_RNA) where: Base-Base interactions energy: -363.524 where: short stacking energy: -138.044 Base-Backbone interact. energy: -0.318 local terms energy: -149.574956 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -45.023 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: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -571.456946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.456946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.848034 (E_RNA) where: Base-Base interactions energy: -409.353 where: short stacking energy: -156.299 Base-Backbone interact. energy: -0.045 local terms energy: -162.449792 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -48.235 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: 2, replica: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -559.470385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.470385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.681560 (E_RNA) where: Base-Base interactions energy: -395.127 where: short stacking energy: -154.562 Base-Backbone interact. energy: 0.410 local terms energy: -164.964187 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -561.519181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.519181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.925944 (E_RNA) where: Base-Base interactions energy: -399.787 where: short stacking energy: -160.286 Base-Backbone interact. energy: -0.041 local terms energy: -162.097930 where: bonds (distance) C4'-P energy: -32.820 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -547.898124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.898124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.194577 (E_RNA) where: Base-Base interactions energy: -393.081 where: short stacking energy: -158.488 Base-Backbone interact. energy: -0.106 local terms energy: -155.007766 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -46.501 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: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -544.480671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.480671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.604112 (E_RNA) where: Base-Base interactions energy: -395.644 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.086 local terms energy: -148.874185 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -44.306 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: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -537.708264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.708264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.935698 (E_RNA) where: Base-Base interactions energy: -388.873 where: short stacking energy: -158.633 Base-Backbone interact. energy: -0.132 local terms energy: -148.930722 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -543.930209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.930209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.098086 (E_RNA) where: Base-Base interactions energy: -385.658 where: short stacking energy: -150.038 Base-Backbone interact. energy: -0.002 local terms energy: -158.437678 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -49.636 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: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -525.889943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.889943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.262676 (E_RNA) where: Base-Base interactions energy: -387.450 where: short stacking energy: -154.679 Base-Backbone interact. energy: -0.009 local terms energy: -138.803554 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -513.425495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.425495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.014782 (E_RNA) where: Base-Base interactions energy: -389.142 where: short stacking energy: -148.336 Base-Backbone interact. energy: -0.052 local terms energy: -124.820665 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -505.728092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.728092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.044684 (E_RNA) where: Base-Base interactions energy: -364.098 where: short stacking energy: -138.820 Base-Backbone interact. energy: -0.126 local terms energy: -141.820833 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -42.501 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: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -567.146364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.146364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.271580 (E_RNA) where: Base-Base interactions energy: -398.673 where: short stacking energy: -155.845 Base-Backbone interact. energy: -0.074 local terms energy: -168.524542 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -47.223 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -567.059182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.059182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.267436 (E_RNA) where: Base-Base interactions energy: -411.590 where: short stacking energy: -161.110 Base-Backbone interact. energy: -0.292 local terms energy: -155.385823 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -47.961 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: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -558.913501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.913501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.420942 (E_RNA) where: Base-Base interactions energy: -404.689 where: short stacking energy: -162.226 Base-Backbone interact. energy: 0.710 local terms energy: -155.441580 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -556.791987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.791987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.021586 (E_RNA) where: Base-Base interactions energy: -399.148 where: short stacking energy: -154.664 Base-Backbone interact. energy: -0.159 local terms energy: -157.715066 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -47.798 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: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -544.029660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.029660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.198360 (E_RNA) where: Base-Base interactions energy: -387.374 where: short stacking energy: -151.913 Base-Backbone interact. energy: -0.078 local terms energy: -156.746255 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -49.774 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: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -523.075842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.075842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.857737 (E_RNA) where: Base-Base interactions energy: -378.316 where: short stacking energy: -151.697 Base-Backbone interact. energy: -0.000 local terms energy: -145.541271 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.782 (S_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: 282 Temperature: 1.200000 Total energy: -532.300469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.300469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.635515 (E_RNA) where: Base-Base interactions energy: -388.184 where: short stacking energy: -149.025 Base-Backbone interact. energy: -0.130 local terms energy: -144.320810 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -516.901771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.901771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.101027 (E_RNA) where: Base-Base interactions energy: -380.617 where: short stacking energy: -145.225 Base-Backbone interact. energy: -0.126 local terms energy: -136.358617 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -520.650730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.650730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.198784 (E_RNA) where: Base-Base interactions energy: -376.059 where: short stacking energy: -137.968 Base-Backbone interact. energy: -0.183 local terms energy: -144.956690 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -511.518482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.518482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.998696 (E_RNA) where: Base-Base interactions energy: -368.684 where: short stacking energy: -138.199 Base-Backbone interact. energy: -0.013 local terms energy: -143.301672 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -44.704 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: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -565.575810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.575810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.844916 (E_RNA) where: Base-Base interactions energy: -402.376 where: short stacking energy: -157.216 Base-Backbone interact. energy: -0.658 local terms energy: -162.811200 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -50.271 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: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -571.180255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.180255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.454943 (E_RNA) where: Base-Base interactions energy: -406.001 where: short stacking energy: -160.409 Base-Backbone interact. energy: -0.625 local terms energy: -164.828907 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -49.211 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: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -558.071921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.071921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.344598 (E_RNA) where: Base-Base interactions energy: -400.715 where: short stacking energy: -151.861 Base-Backbone interact. energy: -0.080 local terms energy: -157.548770 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -48.051 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: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -553.901909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.901909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.097204 (E_RNA) where: Base-Base interactions energy: -398.758 where: short stacking energy: -160.444 Base-Backbone interact. energy: -0.049 local terms energy: -155.290375 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -544.646145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.646145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.345208 (E_RNA) where: Base-Base interactions energy: -392.809 where: short stacking energy: -153.614 Base-Backbone interact. energy: -0.029 local terms energy: -152.507152 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -47.132 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: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -526.419163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.419163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.841826 (E_RNA) where: Base-Base interactions energy: -388.191 where: short stacking energy: -148.487 Base-Backbone interact. energy: -0.959 local terms energy: -137.692714 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -46.006 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: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -532.483442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.483442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.331053 (E_RNA) where: Base-Base interactions energy: -382.127 where: short stacking energy: -151.190 Base-Backbone interact. energy: -0.013 local terms energy: -151.191342 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -518.613782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.613782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.831923 (E_RNA) where: Base-Base interactions energy: -382.308 where: short stacking energy: -146.119 Base-Backbone interact. energy: -0.105 local terms energy: -136.418930 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -42.144 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: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -519.285815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.285815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.933386 (E_RNA) where: Base-Base interactions energy: -375.009 where: short stacking energy: -143.790 Base-Backbone interact. energy: 0.217 local terms energy: -145.141315 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -46.037 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -504.845810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.845810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.630143 (E_RNA) where: Base-Base interactions energy: -360.548 where: short stacking energy: -140.948 Base-Backbone interact. energy: -0.586 local terms energy: -144.495996 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -565.741793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.741793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.017669 (E_RNA) where: Base-Base interactions energy: -406.952 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.008 local terms energy: -159.058103 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -27.385 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -564.125032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.125032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.156079 (E_RNA) where: Base-Base interactions energy: -409.284 where: short stacking energy: -159.092 Base-Backbone interact. energy: 0.485 local terms energy: -155.357399 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -29.995 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -46.890 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: 284 Temperature: 1.000000 Total energy: -560.224791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.224791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.277926 (E_RNA) where: Base-Base interactions energy: -394.502 where: short stacking energy: -153.692 Base-Backbone interact. energy: -0.082 local terms energy: -165.694004 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -49.405 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: 284 Temperature: 1.050000 Total energy: -541.943335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.943335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.480600 (E_RNA) where: Base-Base interactions energy: -391.359 where: short stacking energy: -154.073 Base-Backbone interact. energy: 0.167 local terms energy: -151.288443 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -29.378 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -544.509622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.509622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.688705 (E_RNA) where: Base-Base interactions energy: -394.406 where: short stacking energy: -150.779 Base-Backbone interact. energy: -0.135 local terms energy: -150.147970 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -45.914 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: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -531.215612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.215612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.562134 (E_RNA) where: Base-Base interactions energy: -383.015 where: short stacking energy: -144.804 Base-Backbone interact. energy: 0.717 local terms energy: -149.264846 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -45.927 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: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -541.021705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.021705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.270561 (E_RNA) where: Base-Base interactions energy: -391.356 where: short stacking energy: -153.920 Base-Backbone interact. energy: -0.003 local terms energy: -149.911742 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -48.805 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: 8, replica: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -514.260154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.260154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.612047 (E_RNA) where: Base-Base interactions energy: -371.653 where: short stacking energy: -143.974 Base-Backbone interact. energy: -0.021 local terms energy: -142.938269 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -521.622329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.622329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.887424 (E_RNA) where: Base-Base interactions energy: -382.282 where: short stacking energy: -147.938 Base-Backbone interact. energy: 1.465 local terms energy: -141.070101 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -43.699 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: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -508.577081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.577081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.928446 (E_RNA) where: Base-Base interactions energy: -373.833 where: short stacking energy: -144.435 Base-Backbone interact. energy: -0.046 local terms energy: -135.049292 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -45.841 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -570.272227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.272227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.430386 (E_RNA) where: Base-Base interactions energy: -400.182 where: short stacking energy: -158.979 Base-Backbone interact. energy: -0.016 local terms energy: -170.232617 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -49.803 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: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -563.316472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.316472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.638190 (E_RNA) where: Base-Base interactions energy: -402.946 where: short stacking energy: -158.293 Base-Backbone interact. energy: -0.001 local terms energy: -160.690556 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -47.498 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: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -548.580811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.580811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.702944 (E_RNA) where: Base-Base interactions energy: -399.359 where: short stacking energy: -149.392 Base-Backbone interact. energy: -0.047 local terms energy: -149.297141 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -543.511516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.511516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.936653 (E_RNA) where: Base-Base interactions energy: -396.004 where: short stacking energy: -159.572 Base-Backbone interact. energy: 1.870 local terms energy: -149.803442 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -48.344 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: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -544.024895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.024895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.506411 (E_RNA) where: Base-Base interactions energy: -388.198 where: short stacking energy: -152.269 Base-Backbone interact. energy: -0.186 local terms energy: -156.122286 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -536.601732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.601732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.863978 (E_RNA) where: Base-Base interactions energy: -389.536 where: short stacking energy: -153.684 Base-Backbone interact. energy: -0.002 local terms energy: -147.325932 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -42.756 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -525.406485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.406485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.595677 (E_RNA) where: Base-Base interactions energy: -378.041 where: short stacking energy: -151.790 Base-Backbone interact. energy: -0.270 local terms energy: -147.284460 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -514.303567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.303567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.938523 (E_RNA) where: Base-Base interactions energy: -365.068 where: short stacking energy: -140.901 Base-Backbone interact. energy: -0.096 local terms energy: -149.774867 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -45.996 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -515.699074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.699074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.195321 (E_RNA) where: Base-Base interactions energy: -375.350 where: short stacking energy: -138.596 Base-Backbone interact. energy: -0.162 local terms energy: -140.683302 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -26.918 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -512.794087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.794087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.246946 (E_RNA) where: Base-Base interactions energy: -387.051 where: short stacking energy: -152.385 Base-Backbone interact. energy: -0.094 local terms energy: -126.102052 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -43.384 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -567.138611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.138611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.240181 (E_RNA) where: Base-Base interactions energy: -408.099 where: short stacking energy: -158.461 Base-Backbone interact. energy: 0.253 local terms energy: -159.394102 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -35.712 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -45.174 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: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -558.253378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.253378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.685340 (E_RNA) where: Base-Base interactions energy: -394.868 where: short stacking energy: -155.622 Base-Backbone interact. energy: -0.212 local terms energy: -163.605738 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -29.172 tors. eta vs tors. theta energy: -48.142 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -561.206020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.206020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.645947 (E_RNA) where: Base-Base interactions energy: -395.715 where: short stacking energy: -157.882 Base-Backbone interact. energy: -0.141 local terms energy: -165.790202 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -552.107089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.107089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.388041 (E_RNA) where: Base-Base interactions energy: -401.156 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.004 local terms energy: -151.227295 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -544.188599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.188599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.519183 (E_RNA) where: Base-Base interactions energy: -387.636 where: short stacking energy: -155.132 Base-Backbone interact. energy: -0.053 local terms energy: -156.829566 where: bonds (distance) C4'-P energy: -30.895 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -547.109674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.109674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.433204 (E_RNA) where: Base-Base interactions energy: -392.517 where: short stacking energy: -153.579 Base-Backbone interact. energy: -0.020 local terms energy: -154.896630 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -44.591 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: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -533.407253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.407253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.789673 (E_RNA) where: Base-Base interactions energy: -380.212 where: short stacking energy: -147.185 Base-Backbone interact. energy: -0.283 local terms energy: -153.295240 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -45.988 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: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -526.433396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.433396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.743903 (E_RNA) where: Base-Base interactions energy: -385.212 where: short stacking energy: -148.502 Base-Backbone interact. energy: -0.159 local terms energy: -141.372939 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -45.871 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -521.076192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.076192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.427671 (E_RNA) where: Base-Base interactions energy: -364.223 where: short stacking energy: -141.409 Base-Backbone interact. energy: -0.057 local terms energy: -157.147692 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -45.740 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -499.065169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.065169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.780019 (E_RNA) where: Base-Base interactions energy: -359.582 where: short stacking energy: -136.228 Base-Backbone interact. energy: -0.120 local terms energy: -140.077447 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -43.046 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: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -575.111132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.111132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.198229 (E_RNA) where: Base-Base interactions energy: -408.130 where: short stacking energy: -164.838 Base-Backbone interact. energy: -0.014 local terms energy: -167.054148 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -51.881 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: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -572.531395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.531395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.725196 (E_RNA) where: Base-Base interactions energy: -403.445 where: short stacking energy: -159.776 Base-Backbone interact. energy: -0.114 local terms energy: -169.166407 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -49.754 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: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -560.039320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.039320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.157075 (E_RNA) where: Base-Base interactions energy: -398.662 where: short stacking energy: -151.756 Base-Backbone interact. energy: -0.261 local terms energy: -161.233999 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -31.908 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -44.428 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: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -547.841930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.841930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.905288 (E_RNA) where: Base-Base interactions energy: -401.949 where: short stacking energy: -152.542 Base-Backbone interact. energy: -0.096 local terms energy: -145.859586 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -48.914 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -544.599675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.599675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.763680 (E_RNA) where: Base-Base interactions energy: -393.067 where: short stacking energy: -147.745 Base-Backbone interact. energy: -0.122 local terms energy: -151.574275 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -45.676 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: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -530.267359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.267359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.490438 (E_RNA) where: Base-Base interactions energy: -382.595 where: short stacking energy: -150.445 Base-Backbone interact. energy: -0.011 local terms energy: -147.883544 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -47.729 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: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -532.974822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.974822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.198772 (E_RNA) where: Base-Base interactions energy: -380.975 where: short stacking energy: -145.246 Base-Backbone interact. energy: -0.046 local terms energy: -152.177850 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -526.146580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.146580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.560773 (E_RNA) where: Base-Base interactions energy: -385.402 where: short stacking energy: -148.456 Base-Backbone interact. energy: -0.060 local terms energy: -141.098513 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -47.186 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -529.544479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.544479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.620547 (E_RNA) where: Base-Base interactions energy: -391.519 where: short stacking energy: -149.337 Base-Backbone interact. energy: -0.994 local terms energy: -137.107270 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -45.708 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: 287 Temperature: 1.350000 Total energy: -518.127980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.127980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.422153 (E_RNA) where: Base-Base interactions energy: -377.472 where: short stacking energy: -143.077 Base-Backbone interact. energy: -0.144 local terms energy: -140.806325 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -44.244 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: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -572.992584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.992584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.263425 (E_RNA) where: Base-Base interactions energy: -407.068 where: short stacking energy: -158.522 Base-Backbone interact. energy: -0.004 local terms energy: -166.191625 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -49.387 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: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -578.657370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.657370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.832629 (E_RNA) where: Base-Base interactions energy: -417.348 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.928 local terms energy: -160.556357 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -48.772 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: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -569.289986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.289986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.479582 (E_RNA) where: Base-Base interactions energy: -414.085 where: short stacking energy: -165.826 Base-Backbone interact. energy: -0.045 local terms energy: -155.349361 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -51.285 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -553.265144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.265144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.375700 (E_RNA) where: Base-Base interactions energy: -400.045 where: short stacking energy: -156.284 Base-Backbone interact. energy: -0.023 local terms energy: -153.308004 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -47.772 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: 5 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -544.649749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.649749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.892518 (E_RNA) where: Base-Base interactions energy: -396.671 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.010 local terms energy: -148.211789 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -46.420 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: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -539.871429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.871429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.255602 (E_RNA) where: Base-Base interactions energy: -407.055 where: short stacking energy: -156.047 Base-Backbone interact. energy: -0.061 local terms energy: -133.139729 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -47.464 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: 6 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -528.068620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.068620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.599434 (E_RNA) where: Base-Base interactions energy: -372.548 where: short stacking energy: -149.858 Base-Backbone interact. energy: 1.452 local terms energy: -157.503254 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -525.390260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.390260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.702380 (E_RNA) where: Base-Base interactions energy: -384.269 where: short stacking energy: -143.489 Base-Backbone interact. energy: -0.059 local terms energy: -141.373620 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -42.200 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: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -516.550651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.550651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.925478 (E_RNA) where: Base-Base interactions energy: -383.367 where: short stacking energy: -145.334 Base-Backbone interact. energy: -0.269 local terms energy: -133.289499 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -47.868 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: 288 Temperature: 1.350000 Total energy: -508.908208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.908208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.502192 (E_RNA) where: Base-Base interactions energy: -372.367 where: short stacking energy: -142.947 Base-Backbone interact. energy: -0.017 local terms energy: -137.118243 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -46.202 Dist. restrs. and SS energy: 0.594 (S_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: 289 Temperature: 0.900000 Total energy: -569.212318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.212318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.463420 (E_RNA) where: Base-Base interactions energy: -406.490 where: short stacking energy: -159.633 Base-Backbone interact. energy: -0.029 local terms energy: -162.944552 where: bonds (distance) C4'-P energy: -25.782 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -33.828 flat angles P-C4'-P energy: -23.626 tors. eta vs tors. theta energy: -49.443 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: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -562.903586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.903586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.285252 (E_RNA) where: Base-Base interactions energy: -409.679 where: short stacking energy: -167.036 Base-Backbone interact. energy: -0.103 local terms energy: -153.503449 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -49.927 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: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -556.442792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.442792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.769567 (E_RNA) where: Base-Base interactions energy: -397.641 where: short stacking energy: -160.260 Base-Backbone interact. energy: -0.021 local terms energy: -159.108359 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -48.455 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: 4, replica: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -545.000170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.000170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.164801 (E_RNA) where: Base-Base interactions energy: -393.578 where: short stacking energy: -152.525 Base-Backbone interact. energy: -0.018 local terms energy: -151.568848 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -45.437 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: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -539.858375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.858375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.301925 (E_RNA) where: Base-Base interactions energy: -383.306 where: short stacking energy: -152.120 Base-Backbone interact. energy: 0.352 local terms energy: -157.347952 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -47.198 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: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -542.922444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.922444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.147171 (E_RNA) where: Base-Base interactions energy: -389.681 where: short stacking energy: -150.734 Base-Backbone interact. energy: -0.589 local terms energy: -152.876801 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -48.466 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: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -529.788033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.788033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.130753 (E_RNA) where: Base-Base interactions energy: -378.717 where: short stacking energy: -153.635 Base-Backbone interact. energy: -0.038 local terms energy: -151.375284 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -536.271153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.271153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.436919 (E_RNA) where: Base-Base interactions energy: -388.319 where: short stacking energy: -150.573 Base-Backbone interact. energy: -0.005 local terms energy: -148.112779 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -46.872 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: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -527.259815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.259815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.305591 (E_RNA) where: Base-Base interactions energy: -376.403 where: short stacking energy: -145.937 Base-Backbone interact. energy: -0.240 local terms energy: -151.662264 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 1.046 (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: 289 Temperature: 1.350000 Total energy: -517.640590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.640590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.744548 (E_RNA) where: Base-Base interactions energy: -373.007 where: short stacking energy: -143.309 Base-Backbone interact. energy: -0.279 local terms energy: -144.457973 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -42.053 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: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -573.828815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.828815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.085946 (E_RNA) where: Base-Base interactions energy: -409.657 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.660 local terms energy: -163.768498 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -49.664 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: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -562.888948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.888948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.058157 (E_RNA) where: Base-Base interactions energy: -399.773 where: short stacking energy: -149.276 Base-Backbone interact. energy: -0.046 local terms energy: -163.238925 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -45.091 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: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -551.429634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.429634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.044625 (E_RNA) where: Base-Base interactions energy: -392.279 where: short stacking energy: -151.364 Base-Backbone interact. energy: -0.024 local terms energy: -159.741854 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -33.915 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -552.367505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.367505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.869643 (E_RNA) where: Base-Base interactions energy: -396.294 where: short stacking energy: -153.751 Base-Backbone interact. energy: -0.020 local terms energy: -156.555976 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -540.286445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.286445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.419071 (E_RNA) where: Base-Base interactions energy: -383.771 where: short stacking energy: -150.971 Base-Backbone interact. energy: -0.009 local terms energy: -156.639015 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -47.281 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: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -533.218415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.218415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.520626 (E_RNA) where: Base-Base interactions energy: -393.547 where: short stacking energy: -151.459 Base-Backbone interact. energy: -0.038 local terms energy: -139.935115 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -47.661 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: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -535.051740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.051740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.499935 (E_RNA) where: Base-Base interactions energy: -380.802 where: short stacking energy: -153.242 Base-Backbone interact. energy: -0.379 local terms energy: -154.318626 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -48.347 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: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -519.237220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.237220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.899426 (E_RNA) where: Base-Base interactions energy: -379.702 where: short stacking energy: -149.460 Base-Backbone interact. energy: -0.007 local terms energy: -140.190059 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -524.298455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.298455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.602383 (E_RNA) where: Base-Base interactions energy: -389.003 where: short stacking energy: -151.570 Base-Backbone interact. energy: -0.049 local terms energy: -135.550909 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -46.983 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: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -513.657049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.657049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.709348 (E_RNA) where: Base-Base interactions energy: -374.675 where: short stacking energy: -147.041 Base-Backbone interact. energy: -0.040 local terms energy: -138.993700 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -43.957 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: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -571.287807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.287807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.372759 (E_RNA) where: Base-Base interactions energy: -406.358 where: short stacking energy: -164.785 Base-Backbone interact. energy: -0.125 local terms energy: -164.890039 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -50.087 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: 291 Temperature: 0.950000 Total energy: -567.089434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.089434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.227307 (E_RNA) where: Base-Base interactions energy: -407.524 where: short stacking energy: -165.198 Base-Backbone interact. energy: -0.045 local terms energy: -159.658348 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -49.195 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -552.893506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.893506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.020498 (E_RNA) where: Base-Base interactions energy: -395.972 where: short stacking energy: -151.989 Base-Backbone interact. energy: 0.262 local terms energy: -157.310163 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -47.378 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: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -549.808635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.808635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.162833 (E_RNA) where: Base-Base interactions energy: -395.213 where: short stacking energy: -157.952 Base-Backbone interact. energy: -0.009 local terms energy: -154.941712 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -549.899385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.899385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.092083 (E_RNA) where: Base-Base interactions energy: -388.146 where: short stacking energy: -150.307 Base-Backbone interact. energy: -0.001 local terms energy: -161.944363 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -26.661 tors. eta vs tors. theta energy: -47.046 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: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -535.231651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.231651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.516854 (E_RNA) where: Base-Base interactions energy: -380.617 where: short stacking energy: -151.158 Base-Backbone interact. energy: -1.143 local terms energy: -153.756995 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -46.550 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: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -537.596409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.596409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.999642 (E_RNA) where: Base-Base interactions energy: -384.373 where: short stacking energy: -148.448 Base-Backbone interact. energy: -0.611 local terms energy: -153.015959 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -533.510819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.510819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.607022 (E_RNA) where: Base-Base interactions energy: -379.651 where: short stacking energy: -142.713 Base-Backbone interact. energy: -0.087 local terms energy: -153.868949 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -44.845 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: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -522.424537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.424537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.722607 (E_RNA) where: Base-Base interactions energy: -387.035 where: short stacking energy: -153.555 Base-Backbone interact. energy: -0.001 local terms energy: -135.686148 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -48.544 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: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -503.600130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.600130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.953865 (E_RNA) where: Base-Base interactions energy: -368.386 where: short stacking energy: -140.171 Base-Backbone interact. energy: -0.001 local terms energy: -135.566418 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -44.945 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: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -566.789044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.789044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.936806 (E_RNA) where: Base-Base interactions energy: -405.886 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.072 local terms energy: -160.978331 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -47.669 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -564.351640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.351640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.867646 (E_RNA) where: Base-Base interactions energy: -407.654 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.027 local terms energy: -157.186307 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -561.633394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.633394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.884334 (E_RNA) where: Base-Base interactions energy: -397.183 where: short stacking energy: -151.285 Base-Backbone interact. energy: -0.170 local terms energy: -164.531267 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -48.382 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: 4, replica: 6 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -549.735607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.735607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.908872 (E_RNA) where: Base-Base interactions energy: -392.962 where: short stacking energy: -148.510 Base-Backbone interact. energy: -0.043 local terms energy: -156.904163 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -46.707 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: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -547.769278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.769278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.038240 (E_RNA) where: Base-Base interactions energy: -388.768 where: short stacking energy: -148.322 Base-Backbone interact. energy: -0.013 local terms energy: -159.257381 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -42.874 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: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -533.198996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.198996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.532391 (E_RNA) where: Base-Base interactions energy: -381.801 where: short stacking energy: -147.610 Base-Backbone interact. energy: -0.022 local terms energy: -151.709751 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -47.036 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: 7, replica: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -520.990673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.990673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.457790 (E_RNA) where: Base-Base interactions energy: -376.984 where: short stacking energy: -142.154 Base-Backbone interact. energy: -0.124 local terms energy: -144.350159 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -48.762 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: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -526.325512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.325512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.614826 (E_RNA) where: Base-Base interactions energy: -377.539 where: short stacking energy: -147.379 Base-Backbone interact. energy: 0.849 local terms energy: -149.924276 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -23.696 tors. eta vs tors. theta energy: -45.381 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: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -522.273139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.273139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.533033 (E_RNA) where: Base-Base interactions energy: -373.236 where: short stacking energy: -146.346 Base-Backbone interact. energy: -0.416 local terms energy: -148.880783 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -46.844 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -514.809449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.809449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.956794 (E_RNA) where: Base-Base interactions energy: -366.888 where: short stacking energy: -139.424 Base-Backbone interact. energy: -0.909 local terms energy: -147.160169 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -48.700 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: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -568.290963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.290963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.424332 (E_RNA) where: Base-Base interactions energy: -412.706 where: short stacking energy: -162.072 Base-Backbone interact. energy: -0.022 local terms energy: -155.695699 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -47.237 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: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -556.008378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.008378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.632100 (E_RNA) where: Base-Base interactions energy: -401.257 where: short stacking energy: -159.942 Base-Backbone interact. energy: -0.029 local terms energy: -155.346613 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -46.460 Dist. restrs. and SS energy: 0.624 (S_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: 293 Temperature: 1.000000 Total energy: -571.068482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.068482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.632346 (E_RNA) where: Base-Base interactions energy: -414.009 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.014 local terms energy: -157.609591 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -48.605 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -554.487707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.487707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.704111 (E_RNA) where: Base-Base interactions energy: -408.623 where: short stacking energy: -157.630 Base-Backbone interact. energy: -0.094 local terms energy: -145.986687 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -45.553 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: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -545.745616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.745616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.846904 (E_RNA) where: Base-Base interactions energy: -396.147 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.002 local terms energy: -149.697482 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -529.050590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.050590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.362479 (E_RNA) where: Base-Base interactions energy: -383.560 where: short stacking energy: -147.429 Base-Backbone interact. energy: -0.116 local terms energy: -145.686734 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -41.932 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: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -532.666445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.666445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.513525 (E_RNA) where: Base-Base interactions energy: -381.040 where: short stacking energy: -150.564 Base-Backbone interact. energy: -0.217 local terms energy: -152.256181 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: 0.847 (S_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: 293 Temperature: 1.250000 Total energy: -519.050788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.050788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.828237 (E_RNA) where: Base-Base interactions energy: -378.451 where: short stacking energy: -153.172 Base-Backbone interact. energy: -0.089 local terms energy: -141.287279 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -50.504 Dist. restrs. and SS energy: 0.777 (S_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: 293 Temperature: 1.300000 Total energy: -510.104547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.104547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.837665 (E_RNA) where: Base-Base interactions energy: -365.390 where: short stacking energy: -138.693 Base-Backbone interact. energy: -0.115 local terms energy: -145.332040 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -498.630839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.630839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.146380 (E_RNA) where: Base-Base interactions energy: -358.508 where: short stacking energy: -135.500 Base-Backbone interact. energy: -0.105 local terms energy: -140.533745 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -26.936 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -42.258 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -571.713748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.713748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.951408 (E_RNA) where: Base-Base interactions energy: -412.842 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.304 local terms energy: -158.805750 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -557.193568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.193568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.294674 (E_RNA) where: Base-Base interactions energy: -398.196 where: short stacking energy: -155.290 Base-Backbone interact. energy: 1.578 local terms energy: -160.676452 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -44.305 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: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -548.039538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.039538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.181048 (E_RNA) where: Base-Base interactions energy: -394.329 where: short stacking energy: -156.554 Base-Backbone interact. energy: -0.178 local terms energy: -153.673990 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -50.294 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: 9 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -555.950835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.950835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.354728 (E_RNA) where: Base-Base interactions energy: -397.295 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.882 local terms energy: -158.177480 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -540.736085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.736085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.325659 (E_RNA) where: Base-Base interactions energy: -387.663 where: short stacking energy: -148.616 Base-Backbone interact. energy: -0.020 local terms energy: -153.642891 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -536.913368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.913368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.346724 (E_RNA) where: Base-Base interactions energy: -373.981 where: short stacking energy: -147.023 Base-Backbone interact. energy: -0.140 local terms energy: -163.225791 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -19.393 tors. eta vs tors. theta energy: -46.298 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: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -527.369706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.369706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.886990 (E_RNA) where: Base-Base interactions energy: -384.400 where: short stacking energy: -149.886 Base-Backbone interact. energy: -0.576 local terms energy: -142.911448 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -45.390 Dist. restrs. and SS energy: 0.517 (S_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: 294 Temperature: 1.250000 Total energy: -514.435775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.435775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.040767 (E_RNA) where: Base-Base interactions energy: -373.856 where: short stacking energy: -150.244 Base-Backbone interact. energy: -0.131 local terms energy: -141.053061 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -526.943487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.943487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.604144 (E_RNA) where: Base-Base interactions energy: -378.297 where: short stacking energy: -149.135 Base-Backbone interact. energy: 0.312 local terms energy: -149.618637 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -45.631 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -503.604841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.604841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.267854 (E_RNA) where: Base-Base interactions energy: -365.822 where: short stacking energy: -141.944 Base-Backbone interact. energy: -0.001 local terms energy: -138.444743 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -574.548428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.548428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.956751 (E_RNA) where: Base-Base interactions energy: -407.174 where: short stacking energy: -162.801 Base-Backbone interact. energy: -0.833 local terms energy: -166.949564 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -564.585306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.585306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.645090 (E_RNA) where: Base-Base interactions energy: -408.313 where: short stacking energy: -156.163 Base-Backbone interact. energy: -1.059 local terms energy: -155.273378 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -48.752 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: 295 Temperature: 1.000000 Total energy: -556.460253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.460253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.259749 (E_RNA) where: Base-Base interactions energy: -403.221 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.002 local terms energy: -154.035911 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -550.455660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.455660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.608515 (E_RNA) where: Base-Base interactions energy: -402.761 where: short stacking energy: -152.861 Base-Backbone interact. energy: -0.196 local terms energy: -147.651260 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -44.466 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -545.064261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.064261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.261799 (E_RNA) where: Base-Base interactions energy: -390.323 where: short stacking energy: -156.004 Base-Backbone interact. energy: -0.058 local terms energy: -154.881335 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -44.329 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: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -538.519740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.519740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.077273 (E_RNA) where: Base-Base interactions energy: -392.195 where: short stacking energy: -158.360 Base-Backbone interact. energy: -0.038 local terms energy: -146.843863 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -518.630563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.630563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.013210 (E_RNA) where: Base-Base interactions energy: -375.818 where: short stacking energy: -139.390 Base-Backbone interact. energy: -0.453 local terms energy: -142.742635 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -41.237 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: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -518.277855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.277855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.140505 (E_RNA) where: Base-Base interactions energy: -386.183 where: short stacking energy: -149.050 Base-Backbone interact. energy: -0.031 local terms energy: -132.925737 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -18.889 tors. eta vs tors. theta energy: -41.015 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: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -520.807074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.807074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.018147 (E_RNA) where: Base-Base interactions energy: -381.656 where: short stacking energy: -150.049 Base-Backbone interact. energy: -0.075 local terms energy: -139.287373 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -44.059 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: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -511.562289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.562289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.168750 (E_RNA) where: Base-Base interactions energy: -376.839 where: short stacking energy: -149.869 Base-Backbone interact. energy: -0.967 local terms energy: -134.362181 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -21.245 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -564.606245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.606245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.989459 (E_RNA) where: Base-Base interactions energy: -407.139 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.052 local terms energy: -157.799117 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -47.009 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: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -559.716902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.716902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.124860 (E_RNA) where: Base-Base interactions energy: -403.797 where: short stacking energy: -153.447 Base-Backbone interact. energy: -0.202 local terms energy: -156.125564 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -47.378 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: 3, replica: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -549.982569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.982569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.116264 (E_RNA) where: Base-Base interactions energy: -395.268 where: short stacking energy: -150.637 Base-Backbone interact. energy: -0.012 local terms energy: -154.836810 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -46.594 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: 296 Temperature: 1.050000 Total energy: -554.332494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.332494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.509149 (E_RNA) where: Base-Base interactions energy: -401.244 where: short stacking energy: -153.160 Base-Backbone interact. energy: -0.117 local terms energy: -153.148353 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -27.836 tors. eta vs tors. theta energy: -42.687 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -544.960199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.960199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.437793 (E_RNA) where: Base-Base interactions energy: -396.062 where: short stacking energy: -158.142 Base-Backbone interact. energy: -0.102 local terms energy: -149.273960 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -45.634 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: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -545.945094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.945094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.101151 (E_RNA) where: Base-Base interactions energy: -399.891 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.088 local terms energy: -146.121865 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -49.325 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: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -532.701032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.701032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.202149 (E_RNA) where: Base-Base interactions energy: -390.606 where: short stacking energy: -150.712 Base-Backbone interact. energy: -0.811 local terms energy: -141.784727 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -27.306 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -45.612 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: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -524.222421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.222421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.903641 (E_RNA) where: Base-Base interactions energy: -385.252 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.012 local terms energy: -139.639268 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.681 (S_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: 296 Temperature: 1.300000 Total energy: -506.064182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.064182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.180069 (E_RNA) where: Base-Base interactions energy: -376.511 where: short stacking energy: -145.814 Base-Backbone interact. energy: -0.070 local terms energy: -129.598682 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -18.876 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: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -514.432514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.432514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.627703 (E_RNA) where: Base-Base interactions energy: -373.037 where: short stacking energy: -142.771 Base-Backbone interact. energy: -0.115 local terms energy: -141.475469 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -41.918 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: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -572.392383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.392383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.528164 (E_RNA) where: Base-Base interactions energy: -404.409 where: short stacking energy: -163.604 Base-Backbone interact. energy: -0.101 local terms energy: -168.018174 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -49.244 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: 5 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -563.391998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.391998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.488375 (E_RNA) where: Base-Base interactions energy: -409.961 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.422 local terms energy: -153.105474 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -553.504202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.504202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.721577 (E_RNA) where: Base-Base interactions energy: -396.636 where: short stacking energy: -154.993 Base-Backbone interact. energy: -0.208 local terms energy: -156.877725 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -545.959734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.959734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.092490 (E_RNA) where: Base-Base interactions energy: -391.783 where: short stacking energy: -151.575 Base-Backbone interact. energy: -0.642 local terms energy: -153.667596 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -50.497 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -540.632824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.632824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.779637 (E_RNA) where: Base-Base interactions energy: -395.484 where: short stacking energy: -154.865 Base-Backbone interact. energy: 0.863 local terms energy: -146.159125 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -45.337 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: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -539.247949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.247949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.736846 (E_RNA) where: Base-Base interactions energy: -388.116 where: short stacking energy: -153.825 Base-Backbone interact. energy: -0.257 local terms energy: -151.362890 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -528.965351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.965351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.158490 (E_RNA) where: Base-Base interactions energy: -384.959 where: short stacking energy: -147.091 Base-Backbone interact. energy: -0.085 local terms energy: -144.114229 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -46.780 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: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -522.430606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.430606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.005266 (E_RNA) where: Base-Base interactions energy: -381.668 where: short stacking energy: -144.156 Base-Backbone interact. energy: -0.081 local terms energy: -141.255415 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -45.385 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -516.106294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.106294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.569856 (E_RNA) where: Base-Base interactions energy: -372.015 where: short stacking energy: -148.134 Base-Backbone interact. energy: -0.145 local terms energy: -144.409653 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -44.974 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: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -498.599524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.599524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.612173 (E_RNA) where: Base-Base interactions energy: -364.285 where: short stacking energy: -142.114 Base-Backbone interact. energy: -0.212 local terms energy: -135.114868 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -42.108 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -567.177961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.177961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.380788 (E_RNA) where: Base-Base interactions energy: -404.101 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.027 local terms energy: -163.253390 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -48.840 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: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -559.908656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.908656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.986061 (E_RNA) where: Base-Base interactions energy: -399.221 where: short stacking energy: -159.148 Base-Backbone interact. energy: -0.018 local terms energy: -160.747510 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -47.624 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -559.985504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.985504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.269120 (E_RNA) where: Base-Base interactions energy: -402.702 where: short stacking energy: -163.914 Base-Backbone interact. energy: -0.211 local terms energy: -157.356685 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -49.333 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: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -548.647249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.647249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.850353 (E_RNA) where: Base-Base interactions energy: -387.045 where: short stacking energy: -147.111 Base-Backbone interact. energy: -0.039 local terms energy: -161.766613 where: bonds (distance) C4'-P energy: -31.775 bonds (distance) P-C4' energy: -30.536 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -43.869 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: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -545.328253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.328253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.813130 (E_RNA) where: Base-Base interactions energy: -396.122 where: short stacking energy: -151.379 Base-Backbone interact. energy: -0.045 local terms energy: -149.646711 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -43.721 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: 6, replica: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -543.740713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.740713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.101473 (E_RNA) where: Base-Base interactions energy: -397.100 where: short stacking energy: -155.512 Base-Backbone interact. energy: -0.056 local terms energy: -146.945190 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -29.040 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -47.818 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: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -536.251783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.251783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.620408 (E_RNA) where: Base-Base interactions energy: -385.665 where: short stacking energy: -149.233 Base-Backbone interact. energy: 0.016 local terms energy: -150.970857 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -46.396 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: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -525.287482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.287482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.395596 (E_RNA) where: Base-Base interactions energy: -385.037 where: short stacking energy: -145.678 Base-Backbone interact. energy: -0.100 local terms energy: -140.258877 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -22.055 tors. eta vs tors. theta energy: -42.668 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: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -517.461843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.461843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.684314 (E_RNA) where: Base-Base interactions energy: -378.094 where: short stacking energy: -146.521 Base-Backbone interact. energy: 0.208 local terms energy: -139.798061 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -44.783 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: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -503.904591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.904591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.523838 (E_RNA) where: Base-Base interactions energy: -369.516 where: short stacking energy: -140.864 Base-Backbone interact. energy: -0.361 local terms energy: -134.647029 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -568.202054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.202054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.387848 (E_RNA) where: Base-Base interactions energy: -404.004 where: short stacking energy: -158.400 Base-Backbone interact. energy: -0.369 local terms energy: -164.015458 where: bonds (distance) C4'-P energy: -32.193 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -563.155848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.155848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.498605 (E_RNA) where: Base-Base interactions energy: -400.676 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.774 local terms energy: -162.048847 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -48.912 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: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -559.297056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.297056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.358778 (E_RNA) where: Base-Base interactions energy: -405.771 where: short stacking energy: -154.816 Base-Backbone interact. energy: -0.096 local terms energy: -153.492492 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -555.520839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.520839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.239089 (E_RNA) where: Base-Base interactions energy: -395.858 where: short stacking energy: -149.399 Base-Backbone interact. energy: -0.554 local terms energy: -159.827110 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -48.567 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: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -539.645485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.645485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.070981 (E_RNA) where: Base-Base interactions energy: -387.000 where: short stacking energy: -153.330 Base-Backbone interact. energy: -0.198 local terms energy: -152.873024 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -45.481 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: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -545.594779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.594779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.754416 (E_RNA) where: Base-Base interactions energy: -401.963 where: short stacking energy: -159.308 Base-Backbone interact. energy: -0.027 local terms energy: -143.764735 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -523.421269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.421269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.068655 (E_RNA) where: Base-Base interactions energy: -380.793 where: short stacking energy: -146.611 Base-Backbone interact. energy: -0.526 local terms energy: -142.749509 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -44.550 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: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -527.824277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.824277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.775813 (E_RNA) where: Base-Base interactions energy: -387.214 where: short stacking energy: -142.487 Base-Backbone interact. energy: -0.023 local terms energy: -141.538158 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -43.235 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -529.914058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.914058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.753598 (E_RNA) where: Base-Base interactions energy: -384.312 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.378 local terms energy: -146.064238 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -44.659 Dist. restrs. and SS energy: 0.840 (S_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: 299 Temperature: 1.350000 Total energy: -510.714142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.714142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.048153 (E_RNA) where: Base-Base interactions energy: -367.058 where: short stacking energy: -142.118 Base-Backbone interact. energy: 1.422 local terms energy: -145.412321 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -48.540 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: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -577.939111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.939111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.052080 (E_RNA) where: Base-Base interactions energy: -411.248 where: short stacking energy: -162.180 Base-Backbone interact. energy: -0.001 local terms energy: -166.802903 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -25.251 tors. eta vs tors. theta energy: -48.998 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: 300 Temperature: 0.950000 Total energy: -557.570430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.570430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.663709 (E_RNA) where: Base-Base interactions energy: -395.465 where: short stacking energy: -152.117 Base-Backbone interact. energy: -0.099 local terms energy: -162.099753 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -48.013 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: 2 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -553.166057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.166057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.272571 (E_RNA) where: Base-Base interactions energy: -404.101 where: short stacking energy: -156.451 Base-Backbone interact. energy: -0.125 local terms energy: -149.046506 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -45.784 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: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -550.921672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.921672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.044481 (E_RNA) where: Base-Base interactions energy: -394.748 where: short stacking energy: -153.069 Base-Backbone interact. energy: -0.008 local terms energy: -156.288057 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -46.696 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: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -546.026421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.026421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.302182 (E_RNA) where: Base-Base interactions energy: -406.331 where: short stacking energy: -156.074 Base-Backbone interact. energy: -0.348 local terms energy: -139.623136 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -47.541 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: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -559.484418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.484418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.782796 (E_RNA) where: Base-Base interactions energy: -405.042 where: short stacking energy: -157.883 Base-Backbone interact. energy: -0.106 local terms energy: -154.634415 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -48.837 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: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -533.448818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.448818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.613787 (E_RNA) where: Base-Base interactions energy: -383.586 where: short stacking energy: -148.218 Base-Backbone interact. energy: 0.447 local terms energy: -150.474805 where: bonds (distance) C4'-P energy: -29.049 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -518.690405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.690405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.359253 (E_RNA) where: Base-Base interactions energy: -374.631 where: short stacking energy: -147.430 Base-Backbone interact. energy: -0.093 local terms energy: -144.635621 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.669 (S_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: 300 Temperature: 1.300000 Total energy: -521.868310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.868310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.699099 (E_RNA) where: Base-Base interactions energy: -379.813 where: short stacking energy: -147.379 Base-Backbone interact. energy: -0.133 local terms energy: -142.752953 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -27.403 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -47.026 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -509.064227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.064227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.061545 (E_RNA) where: Base-Base interactions energy: -374.201 where: short stacking energy: -140.017 Base-Backbone interact. energy: -0.180 local terms energy: -135.680730 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -43.060 Dist. restrs. and SS energy: 0.997 (S_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: 301 Temperature: 0.900000 Total energy: -579.744197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.744197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.936614 (E_RNA) where: Base-Base interactions energy: -416.730 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.053 local terms energy: -163.153529 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -50.619 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: 5 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -564.337735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.337735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.477903 (E_RNA) where: Base-Base interactions energy: -401.303 where: short stacking energy: -154.211 Base-Backbone interact. energy: -0.003 local terms energy: -163.171899 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -49.201 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: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -559.865632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.865632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.189941 (E_RNA) where: Base-Base interactions energy: -399.082 where: short stacking energy: -153.047 Base-Backbone interact. energy: -0.178 local terms energy: -160.929925 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -45.611 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: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -555.510043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.510043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.651912 (E_RNA) where: Base-Base interactions energy: -396.110 where: short stacking energy: -155.056 Base-Backbone interact. energy: 0.044 local terms energy: -159.586019 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -48.822 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: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -548.217582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.217582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.478528 (E_RNA) where: Base-Base interactions energy: -401.911 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.063 local terms energy: -146.504754 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -540.307381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.307381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.591494 (E_RNA) where: Base-Base interactions energy: -390.545 where: short stacking energy: -153.706 Base-Backbone interact. energy: -0.037 local terms energy: -150.009286 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -46.472 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: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -517.332527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.332527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.664582 (E_RNA) where: Base-Base interactions energy: -373.471 where: short stacking energy: -143.258 Base-Backbone interact. energy: 0.766 local terms energy: -144.959010 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -43.345 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: 8, replica: 7 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -523.119264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.119264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.339380 (E_RNA) where: Base-Base interactions energy: -389.942 where: short stacking energy: -148.373 Base-Backbone interact. energy: -0.007 local terms energy: -133.390183 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -513.129464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.129464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.048779 (E_RNA) where: Base-Base interactions energy: -370.983 where: short stacking energy: -141.867 Base-Backbone interact. energy: 0.250 local terms energy: -143.315848 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -46.864 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -509.282876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.282876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.573241 (E_RNA) where: Base-Base interactions energy: -375.271 where: short stacking energy: -138.586 Base-Backbone interact. energy: -0.642 local terms energy: -133.660771 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -571.785586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.785586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.866133 (E_RNA) where: Base-Base interactions energy: -403.616 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.002 local terms energy: -168.247858 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -568.266284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.266284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.532501 (E_RNA) where: Base-Base interactions energy: -404.210 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.241 local terms energy: -164.081522 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -551.883010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.883010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.092208 (E_RNA) where: Base-Base interactions energy: -402.761 where: short stacking energy: -157.937 Base-Backbone interact. energy: -0.012 local terms energy: -149.319575 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -558.578301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.578301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.750200 (E_RNA) where: Base-Base interactions energy: -404.612 where: short stacking energy: -154.810 Base-Backbone interact. energy: -0.100 local terms energy: -154.037585 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -540.379627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.379627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.638720 (E_RNA) where: Base-Base interactions energy: -395.787 where: short stacking energy: -156.130 Base-Backbone interact. energy: 0.194 local terms energy: -145.045705 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -43.573 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: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -546.526501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.526501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.784631 (E_RNA) where: Base-Base interactions energy: -399.078 where: short stacking energy: -157.562 Base-Backbone interact. energy: 2.748 local terms energy: -150.454503 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -45.723 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: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -532.561834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.561834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.723743 (E_RNA) where: Base-Base interactions energy: -385.366 where: short stacking energy: -152.700 Base-Backbone interact. energy: -0.042 local terms energy: -147.316172 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -47.931 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: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -526.693730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.693730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.098710 (E_RNA) where: Base-Base interactions energy: -379.457 where: short stacking energy: -146.094 Base-Backbone interact. energy: 0.408 local terms energy: -148.049192 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -44.568 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: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -514.493410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.493410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.758132 (E_RNA) where: Base-Base interactions energy: -382.121 where: short stacking energy: -149.019 Base-Backbone interact. energy: -0.001 local terms energy: -132.636396 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -40.674 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: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -506.045158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.045158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.558662 (E_RNA) where: Base-Base interactions energy: -373.060 where: short stacking energy: -146.291 Base-Backbone interact. energy: -0.423 local terms energy: -133.076546 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -568.489913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.489913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.904869 (E_RNA) where: Base-Base interactions energy: -399.979 where: short stacking energy: -158.759 Base-Backbone interact. energy: -0.028 local terms energy: -168.898649 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -35.080 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -50.073 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -570.203064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.203064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.430999 (E_RNA) where: Base-Base interactions energy: -403.419 where: short stacking energy: -162.178 Base-Backbone interact. energy: -0.333 local terms energy: -166.678969 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -46.706 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: 3, replica: 2 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -559.137202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.137202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.450692 (E_RNA) where: Base-Base interactions energy: -404.400 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.125 local terms energy: -154.925694 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -49.531 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: 4, replica: 10 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -544.701278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.701278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.155511 (E_RNA) where: Base-Base interactions energy: -396.369 where: short stacking energy: -151.676 Base-Backbone interact. energy: -0.013 local terms energy: -148.773361 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -550.892326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.892326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.112385 (E_RNA) where: Base-Base interactions energy: -394.966 where: short stacking energy: -157.879 Base-Backbone interact. energy: -0.018 local terms energy: -156.128622 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -36.499 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -47.454 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -541.538027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.538027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.868106 (E_RNA) where: Base-Base interactions energy: -388.141 where: short stacking energy: -146.241 Base-Backbone interact. energy: -0.039 local terms energy: -153.687552 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -46.232 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: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -529.992727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.992727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.390053 (E_RNA) where: Base-Base interactions energy: -383.920 where: short stacking energy: -153.554 Base-Backbone interact. energy: -0.007 local terms energy: -146.463732 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -47.372 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -516.916239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.916239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.338007 (E_RNA) where: Base-Base interactions energy: -379.968 where: short stacking energy: -151.446 Base-Backbone interact. energy: 2.120 local terms energy: -139.490038 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -509.663588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.663588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.123656 (E_RNA) where: Base-Base interactions energy: -371.175 where: short stacking energy: -147.645 Base-Backbone interact. energy: -0.002 local terms energy: -138.947262 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -503.974180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.974180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.360589 (E_RNA) where: Base-Base interactions energy: -358.104 where: short stacking energy: -135.346 Base-Backbone interact. energy: 0.500 local terms energy: -146.757287 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -42.404 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: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -574.679786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.679786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.767551 (E_RNA) where: Base-Base interactions energy: -413.981 where: short stacking energy: -162.884 Base-Backbone interact. energy: -0.123 local terms energy: -160.663497 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -45.367 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: 304 Temperature: 0.950000 Total energy: -562.985944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.985944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.156543 (E_RNA) where: Base-Base interactions energy: -400.467 where: short stacking energy: -156.855 Base-Backbone interact. energy: 0.343 local terms energy: -163.033096 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.720 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: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -548.362091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.362091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.643480 (E_RNA) where: Base-Base interactions energy: -409.490 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.114 local terms energy: -139.039133 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -48.354 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: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -547.880884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.880884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.202089 (E_RNA) where: Base-Base interactions energy: -389.982 where: short stacking energy: -155.662 Base-Backbone interact. energy: -0.005 local terms energy: -158.215159 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -549.131972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.131972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.467479 (E_RNA) where: Base-Base interactions energy: -393.032 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.083 local terms energy: -156.352998 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -537.569431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.569431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.788813 (E_RNA) where: Base-Base interactions energy: -396.167 where: short stacking energy: -154.662 Base-Backbone interact. energy: -0.183 local terms energy: -141.439313 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -42.020 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -531.192721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.192721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.356185 (E_RNA) where: Base-Base interactions energy: -380.425 where: short stacking energy: -146.324 Base-Backbone interact. energy: -0.291 local terms energy: -150.639828 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -48.596 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: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -529.573978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.573978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.177041 (E_RNA) where: Base-Base interactions energy: -383.930 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.005 local terms energy: -146.242465 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -47.945 Dist. restrs. and SS energy: 0.603 (S_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: 304 Temperature: 1.300000 Total energy: -517.893688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.893688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.268835 (E_RNA) where: Base-Base interactions energy: -380.362 where: short stacking energy: -150.290 Base-Backbone interact. energy: -0.157 local terms energy: -137.749621 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -46.760 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: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -525.140616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.140616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.419745 (E_RNA) where: Base-Base interactions energy: -373.703 where: short stacking energy: -150.570 Base-Backbone interact. energy: -0.067 local terms energy: -151.649198 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -50.498 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: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -569.043262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.043262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.226101 (E_RNA) where: Base-Base interactions energy: -406.914 where: short stacking energy: -161.094 Base-Backbone interact. energy: -0.023 local terms energy: -162.288663 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -51.133 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -559.450312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.450312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.506199 (E_RNA) where: Base-Base interactions energy: -405.974 where: short stacking energy: -157.557 Base-Backbone interact. energy: -0.029 local terms energy: -153.503319 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -44.891 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -559.127236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.127236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.191534 (E_RNA) where: Base-Base interactions energy: -402.886 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.099 local terms energy: -156.206101 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -49.353 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: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -545.576473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.576473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.955020 (E_RNA) where: Base-Base interactions energy: -391.566 where: short stacking energy: -152.360 Base-Backbone interact. energy: -0.065 local terms energy: -154.323378 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -546.665408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.665408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.795414 (E_RNA) where: Base-Base interactions energy: -392.554 where: short stacking energy: -154.280 Base-Backbone interact. energy: -0.002 local terms energy: -154.238657 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -47.614 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: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -533.919523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.919523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.324021 (E_RNA) where: Base-Base interactions energy: -382.411 where: short stacking energy: -147.415 Base-Backbone interact. energy: -0.047 local terms energy: -151.866182 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -529.109899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.109899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.809446 (E_RNA) where: Base-Base interactions energy: -383.477 where: short stacking energy: -145.856 Base-Backbone interact. energy: -0.138 local terms energy: -146.194360 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -521.114928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.114928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.532049 (E_RNA) where: Base-Base interactions energy: -395.415 where: short stacking energy: -151.871 Base-Backbone interact. energy: 2.417 local terms energy: -128.533810 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -42.459 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: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -515.639036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.639036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.786086 (E_RNA) where: Base-Base interactions energy: -379.945 where: short stacking energy: -151.482 Base-Backbone interact. energy: -0.071 local terms energy: -135.770497 where: bonds (distance) C4'-P energy: -24.547 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -505.831465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.831465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.049055 (E_RNA) where: Base-Base interactions energy: -357.235 where: short stacking energy: -136.043 Base-Backbone interact. energy: -0.088 local terms energy: -148.726197 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -45.407 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: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -569.096372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.096372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.226210 (E_RNA) where: Base-Base interactions energy: -412.506 where: short stacking energy: -161.603 Base-Backbone interact. energy: -0.103 local terms energy: -156.617386 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -48.722 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: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -573.810201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.810201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.997681 (E_RNA) where: Base-Base interactions energy: -407.273 where: short stacking energy: -163.470 Base-Backbone interact. energy: -0.085 local terms energy: -166.639935 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -33.413 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -52.352 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: 306 Temperature: 1.000000 Total energy: -551.818522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.818522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.929040 (E_RNA) where: Base-Base interactions energy: -395.991 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.044 local terms energy: -155.893565 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -51.457 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: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -554.806734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.806734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.921709 (E_RNA) where: Base-Base interactions energy: -402.086 where: short stacking energy: -156.107 Base-Backbone interact. energy: -0.054 local terms energy: -152.781849 where: bonds (distance) C4'-P energy: -31.579 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -45.521 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: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -552.512651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.512651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.633419 (E_RNA) where: Base-Base interactions energy: -394.878 where: short stacking energy: -155.347 Base-Backbone interact. energy: 0.284 local terms energy: -158.039120 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -44.417 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: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -536.547531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.547531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.987604 (E_RNA) where: Base-Base interactions energy: -390.682 where: short stacking energy: -149.564 Base-Backbone interact. energy: -0.156 local terms energy: -146.149569 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -41.333 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: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -531.876452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.876452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.473562 (E_RNA) where: Base-Base interactions energy: -385.831 where: short stacking energy: -153.547 Base-Backbone interact. energy: -0.061 local terms energy: -146.582250 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -519.746234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.746234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.978983 (E_RNA) where: Base-Base interactions energy: -378.573 where: short stacking energy: -136.072 Base-Backbone interact. energy: -0.063 local terms energy: -141.342739 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -43.937 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: 4 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -508.008092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.008092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.074878 (E_RNA) where: Base-Base interactions energy: -369.518 where: short stacking energy: -139.974 Base-Backbone interact. energy: -0.004 local terms energy: -139.552541 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 1.067 (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: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -504.672244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.672244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.803824 (E_RNA) where: Base-Base interactions energy: -364.039 where: short stacking energy: -140.196 Base-Backbone interact. energy: -0.061 local terms energy: -140.703573 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -42.689 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: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -568.559030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.559030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.756362 (E_RNA) where: Base-Base interactions energy: -415.930 where: short stacking energy: -166.120 Base-Backbone interact. energy: -0.001 local terms energy: -152.825482 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -565.634910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.634910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.815835 (E_RNA) where: Base-Base interactions energy: -409.619 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.119 local terms energy: -156.077742 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -46.605 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: 3, replica: 5 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -555.050731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.050731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.198803 (E_RNA) where: Base-Base interactions energy: -408.351 where: short stacking energy: -162.131 Base-Backbone interact. energy: -0.290 local terms energy: -146.557801 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -48.927 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: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -556.687070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.687070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.922764 (E_RNA) where: Base-Base interactions energy: -408.145 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.013 local terms energy: -148.764549 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -541.443515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.443515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.398203 (E_RNA) where: Base-Base interactions energy: -386.081 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.096 local terms energy: -156.221014 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -34.120 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.955 (S_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: 307 Temperature: 1.150000 Total energy: -535.687243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.687243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.137609 (E_RNA) where: Base-Base interactions energy: -378.907 where: short stacking energy: -149.894 Base-Backbone interact. energy: -0.017 local terms energy: -157.212736 where: bonds (distance) C4'-P energy: -29.363 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -531.133839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.133839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.388877 (E_RNA) where: Base-Base interactions energy: -379.736 where: short stacking energy: -149.996 Base-Backbone interact. energy: 0.572 local terms energy: -152.225301 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -42.690 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: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -521.792912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.792912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.095486 (E_RNA) where: Base-Base interactions energy: -382.939 where: short stacking energy: -150.347 Base-Backbone interact. energy: -0.109 local terms energy: -139.047923 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -520.485812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.485812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.203848 (E_RNA) where: Base-Base interactions energy: -376.711 where: short stacking energy: -142.703 Base-Backbone interact. energy: -0.075 local terms energy: -144.417827 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -43.301 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: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -505.343854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.343854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.612114 (E_RNA) where: Base-Base interactions energy: -375.421 where: short stacking energy: -143.562 Base-Backbone interact. energy: -0.239 local terms energy: -129.951346 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -10.620 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -44.345 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: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -572.416186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.416186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.793143 (E_RNA) where: Base-Base interactions energy: -404.295 where: short stacking energy: -161.656 Base-Backbone interact. energy: -0.017 local terms energy: -168.481128 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -50.204 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: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -570.012283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.012283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.202612 (E_RNA) where: Base-Base interactions energy: -407.165 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.101 local terms energy: -162.936152 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -566.568094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.568094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.733176 (E_RNA) where: Base-Base interactions energy: -408.608 where: short stacking energy: -159.425 Base-Backbone interact. energy: -0.052 local terms energy: -158.073827 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -48.977 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: 4, replica: 5 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -551.656024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.656024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.921222 (E_RNA) where: Base-Base interactions energy: -394.154 where: short stacking energy: -156.205 Base-Backbone interact. energy: -0.004 local terms energy: -157.763972 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -47.665 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: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -547.891650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.891650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.251694 (E_RNA) where: Base-Base interactions energy: -388.943 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.236 local terms energy: -159.072699 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -47.133 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: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -530.734287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.734287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.101097 (E_RNA) where: Base-Base interactions energy: -390.072 where: short stacking energy: -146.089 Base-Backbone interact. energy: -0.003 local terms energy: -141.026061 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -43.635 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: 7, replica: 9 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -530.687977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.687977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.320231 (E_RNA) where: Base-Base interactions energy: -376.591 where: short stacking energy: -149.874 Base-Backbone interact. energy: -0.069 local terms energy: -154.660442 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -27.094 tors. eta vs tors. theta energy: -44.796 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -514.525604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.525604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.298621 (E_RNA) where: Base-Base interactions energy: -368.066 where: short stacking energy: -144.852 Base-Backbone interact. energy: -0.206 local terms energy: -147.026211 where: bonds (distance) C4'-P energy: -25.500 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -45.630 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: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -515.157620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.157620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.687752 (E_RNA) where: Base-Base interactions energy: -367.897 where: short stacking energy: -142.873 Base-Backbone interact. energy: -0.007 local terms energy: -147.784382 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -45.639 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: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -502.786243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.786243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.315674 (E_RNA) where: Base-Base interactions energy: -370.008 where: short stacking energy: -140.206 Base-Backbone interact. energy: -0.247 local terms energy: -133.060657 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 0.529 (S_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: 309 Temperature: 0.900000 Total energy: -574.191189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.191189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.250537 (E_RNA) where: Base-Base interactions energy: -413.954 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.003 local terms energy: -160.293807 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -48.960 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: 309 Temperature: 0.950000 Total energy: -574.337189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.337189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.492926 (E_RNA) where: Base-Base interactions energy: -417.384 where: short stacking energy: -165.243 Base-Backbone interact. energy: -0.005 local terms energy: -157.104429 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -51.595 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -555.219271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.219271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.678559 (E_RNA) where: Base-Base interactions energy: -397.213 where: short stacking energy: -156.518 Base-Backbone interact. energy: -0.266 local terms energy: -158.200125 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -48.164 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: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -549.487270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.487270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.722454 (E_RNA) where: Base-Base interactions energy: -394.821 where: short stacking energy: -155.039 Base-Backbone interact. energy: 0.296 local terms energy: -155.197587 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -48.314 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: 5 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -545.017600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.017600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.513002 (E_RNA) where: Base-Base interactions energy: -398.790 where: short stacking energy: -156.427 Base-Backbone interact. energy: -0.060 local terms energy: -146.663550 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -534.607874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.607874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.002725 (E_RNA) where: Base-Base interactions energy: -382.912 where: short stacking energy: -147.035 Base-Backbone interact. energy: -0.057 local terms energy: -152.033617 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -45.719 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: 9 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -528.766296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.766296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.433035 (E_RNA) where: Base-Base interactions energy: -374.953 where: short stacking energy: -147.322 Base-Backbone interact. energy: -0.009 local terms energy: -154.471633 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -33.089 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -534.006200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.006200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.141587 (E_RNA) where: Base-Base interactions energy: -388.994 where: short stacking energy: -155.534 Base-Backbone interact. energy: -0.012 local terms energy: -145.135353 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -42.236 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -509.750435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.750435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.383618 (E_RNA) where: Base-Base interactions energy: -372.197 where: short stacking energy: -141.555 Base-Backbone interact. energy: -0.032 local terms energy: -138.154025 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -507.394439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.394439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.718328 (E_RNA) where: Base-Base interactions energy: -368.289 where: short stacking energy: -138.058 Base-Backbone interact. energy: -0.029 local terms energy: -139.401270 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -569.068164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.068164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.294655 (E_RNA) where: Base-Base interactions energy: -407.581 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.001 local terms energy: -161.712734 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -44.403 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: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -574.478228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.478228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.823783 (E_RNA) where: Base-Base interactions energy: -408.120 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.000 local terms energy: -166.703313 where: bonds (distance) C4'-P energy: -31.315 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -558.733741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.733741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.138296 (E_RNA) where: Base-Base interactions energy: -402.688 where: short stacking energy: -159.195 Base-Backbone interact. energy: 0.463 local terms energy: -156.913165 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -47.884 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: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -554.801594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.801594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.944952 (E_RNA) where: Base-Base interactions energy: -396.609 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.075 local terms energy: -158.260758 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -541.640863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.640863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.891821 (E_RNA) where: Base-Base interactions energy: -384.984 where: short stacking energy: -149.729 Base-Backbone interact. energy: -0.385 local terms energy: -156.522886 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -541.247463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.247463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.579142 (E_RNA) where: Base-Base interactions energy: -394.775 where: short stacking energy: -148.171 Base-Backbone interact. energy: -0.085 local terms energy: -146.719023 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -47.132 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: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -544.581842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.581842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.901000 (E_RNA) where: Base-Base interactions energy: -395.128 where: short stacking energy: -150.574 Base-Backbone interact. energy: 1.522 local terms energy: -151.294785 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -46.737 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -520.970301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.970301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.199739 (E_RNA) where: Base-Base interactions energy: -379.232 where: short stacking energy: -148.193 Base-Backbone interact. energy: -0.006 local terms energy: -141.961876 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -44.613 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: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -517.859966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.859966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.375793 (E_RNA) where: Base-Base interactions energy: -380.433 where: short stacking energy: -140.548 Base-Backbone interact. energy: -0.054 local terms energy: -137.889206 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -45.128 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -518.262827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.262827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.792065 (E_RNA) where: Base-Base interactions energy: -369.569 where: short stacking energy: -142.101 Base-Backbone interact. energy: -1.744 local terms energy: -147.479434 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.529 (S_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: 311 Temperature: 0.900000 Total energy: -573.905124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.905124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.142617 (E_RNA) where: Base-Base interactions energy: -411.723 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.396 local terms energy: -162.023399 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -48.412 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: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -563.072992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.072992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.176853 (E_RNA) where: Base-Base interactions energy: -408.282 where: short stacking energy: -158.652 Base-Backbone interact. energy: 2.282 local terms energy: -157.176947 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -51.373 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: 311 Temperature: 1.000000 Total energy: -563.922339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.922339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.061998 (E_RNA) where: Base-Base interactions energy: -405.861 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.067 local terms energy: -158.133332 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -47.738 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -550.564069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.564069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.916119 (E_RNA) where: Base-Base interactions energy: -391.897 where: short stacking energy: -152.307 Base-Backbone interact. energy: -0.120 local terms energy: -158.899578 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -548.175887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.175887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.246056 (E_RNA) where: Base-Base interactions energy: -396.937 where: short stacking energy: -158.016 Base-Backbone interact. energy: 0.613 local terms energy: -151.922371 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -47.674 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: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -549.163645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.163645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.262959 (E_RNA) where: Base-Base interactions energy: -400.388 where: short stacking energy: -156.875 Base-Backbone interact. energy: -0.026 local terms energy: -148.849909 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -48.857 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: 311 Temperature: 1.200000 Total energy: -526.764249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.764249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.119406 (E_RNA) where: Base-Base interactions energy: -385.230 where: short stacking energy: -151.526 Base-Backbone interact. energy: 0.026 local terms energy: -141.915496 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -47.878 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: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -511.679340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.679340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.334637 (E_RNA) where: Base-Base interactions energy: -368.776 where: short stacking energy: -141.490 Base-Backbone interact. energy: -0.024 local terms energy: -143.534463 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -42.941 Dist. restrs. and SS energy: 0.655 (S_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: 311 Temperature: 1.300000 Total energy: -516.691504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.691504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.002998 (E_RNA) where: Base-Base interactions energy: -381.101 where: short stacking energy: -152.778 Base-Backbone interact. energy: 0.578 local terms energy: -136.479113 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -47.081 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: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -501.332007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.332007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.602817 (E_RNA) where: Base-Base interactions energy: -368.996 where: short stacking energy: -136.276 Base-Backbone interact. energy: -0.101 local terms energy: -132.505824 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -572.377434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.377434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.585688 (E_RNA) where: Base-Base interactions energy: -413.425 where: short stacking energy: -165.564 Base-Backbone interact. energy: -0.028 local terms energy: -159.132901 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -50.462 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: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -557.093262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.093262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.531375 (E_RNA) where: Base-Base interactions energy: -397.706 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.012 local terms energy: -159.813121 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -47.157 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: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -561.889878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.889878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.179364 (E_RNA) where: Base-Base interactions energy: -403.598 where: short stacking energy: -161.883 Base-Backbone interact. energy: -0.357 local terms energy: -158.223652 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -49.260 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: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -547.561872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.561872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.762283 (E_RNA) where: Base-Base interactions energy: -395.339 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.081 local terms energy: -152.342613 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -544.393900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.393900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.195693 (E_RNA) where: Base-Base interactions energy: -390.124 where: short stacking energy: -151.723 Base-Backbone interact. energy: -0.037 local terms energy: -155.035057 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 0.802 (S_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: 312 Temperature: 1.150000 Total energy: -536.771707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.771707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.503538 (E_RNA) where: Base-Base interactions energy: -387.914 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.066 local terms energy: -149.523239 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -532.019464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.019464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.580499 (E_RNA) where: Base-Base interactions energy: -392.126 where: short stacking energy: -147.762 Base-Backbone interact. energy: 2.168 local terms energy: -142.622641 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -527.026398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.026398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.283593 (E_RNA) where: Base-Base interactions energy: -384.963 where: short stacking energy: -146.346 Base-Backbone interact. energy: -0.419 local terms energy: -141.901354 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -46.215 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: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -528.169052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.169052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.616777 (E_RNA) where: Base-Base interactions energy: -376.133 where: short stacking energy: -144.392 Base-Backbone interact. energy: -0.010 local terms energy: -152.474003 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -516.949541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.949541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.158214 (E_RNA) where: Base-Base interactions energy: -376.707 where: short stacking energy: -148.789 Base-Backbone interact. energy: -0.092 local terms energy: -140.359758 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -574.088319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.088319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.247744 (E_RNA) where: Base-Base interactions energy: -412.215 where: short stacking energy: -166.354 Base-Backbone interact. energy: -0.011 local terms energy: -162.021687 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -47.600 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: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -558.528398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.528398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.780468 (E_RNA) where: Base-Base interactions energy: -406.850 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.049 local terms energy: -151.881145 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -554.443454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.443454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.735745 (E_RNA) where: Base-Base interactions energy: -392.485 where: short stacking energy: -149.781 Base-Backbone interact. energy: -0.058 local terms energy: -162.192935 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -556.809764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.809764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.045310 (E_RNA) where: Base-Base interactions energy: -406.422 where: short stacking energy: -160.450 Base-Backbone interact. energy: 0.614 local terms energy: -151.237482 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -536.602182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.602182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.821169 (E_RNA) where: Base-Base interactions energy: -381.306 where: short stacking energy: -152.068 Base-Backbone interact. energy: -0.085 local terms energy: -155.430461 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -46.366 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: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -533.545549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.545549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.652101 (E_RNA) where: Base-Base interactions energy: -385.154 where: short stacking energy: -147.673 Base-Backbone interact. energy: -0.107 local terms energy: -148.391308 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -538.044234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.044234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.323590 (E_RNA) where: Base-Base interactions energy: -394.288 where: short stacking energy: -156.467 Base-Backbone interact. energy: -0.083 local terms energy: -143.953309 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -49.958 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: 8, replica: 2 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -532.931189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.931189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.280414 (E_RNA) where: Base-Base interactions energy: -383.398 where: short stacking energy: -146.637 Base-Backbone interact. energy: -0.173 local terms energy: -149.709306 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -43.730 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: 9, replica: 4 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -526.101249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.101249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.404376 (E_RNA) where: Base-Base interactions energy: -368.942 where: short stacking energy: -148.933 Base-Backbone interact. energy: -0.023 local terms energy: -157.439106 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -503.478922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.478922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.608053 (E_RNA) where: Base-Base interactions energy: -378.411 where: short stacking energy: -146.086 Base-Backbone interact. energy: -0.005 local terms energy: -125.192122 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -41.365 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: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -574.380745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.380745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.652164 (E_RNA) where: Base-Base interactions energy: -407.287 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.011 local terms energy: -167.354717 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -25.010 tors. eta vs tors. theta energy: -48.894 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: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -568.842604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.842604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.238365 (E_RNA) where: Base-Base interactions energy: -400.288 where: short stacking energy: -161.521 Base-Backbone interact. energy: -0.166 local terms energy: -168.783722 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -50.055 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: 3, replica: 5 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -555.894230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.894230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.406275 (E_RNA) where: Base-Base interactions energy: -393.246 where: short stacking energy: -158.257 Base-Backbone interact. energy: -0.019 local terms energy: -163.140674 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -545.149692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.149692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.481026 (E_RNA) where: Base-Base interactions energy: -391.182 where: short stacking energy: -148.501 Base-Backbone interact. energy: -0.020 local terms energy: -154.279024 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -47.360 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: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -539.713552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.713552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.130839 (E_RNA) where: Base-Base interactions energy: -387.872 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.227 local terms energy: -152.031723 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -46.147 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: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -531.357727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.357727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.995306 (E_RNA) where: Base-Base interactions energy: -380.621 where: short stacking energy: -141.776 Base-Backbone interact. energy: -0.071 local terms energy: -151.302693 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -43.296 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: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -527.740736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.740736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.096045 (E_RNA) where: Base-Base interactions energy: -394.693 where: short stacking energy: -150.410 Base-Backbone interact. energy: -0.106 local terms energy: -133.297402 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -47.068 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: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -525.816858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.816858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.086293 (E_RNA) where: Base-Base interactions energy: -373.371 where: short stacking energy: -141.832 Base-Backbone interact. energy: -0.670 local terms energy: -152.045064 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -43.795 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -514.176487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.176487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.188911 (E_RNA) where: Base-Base interactions energy: -377.382 where: short stacking energy: -145.119 Base-Backbone interact. energy: -0.305 local terms energy: -137.501928 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -507.569290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.569290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.972373 (E_RNA) where: Base-Base interactions energy: -379.052 where: short stacking energy: -147.525 Base-Backbone interact. energy: -0.122 local terms energy: -128.798229 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -46.261 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: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -569.783057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.783057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.964880 (E_RNA) where: Base-Base interactions energy: -404.662 where: short stacking energy: -157.331 Base-Backbone interact. energy: -0.102 local terms energy: -165.201042 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -48.483 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: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -564.092754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.092754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.322703 (E_RNA) where: Base-Base interactions energy: -403.109 where: short stacking energy: -154.882 Base-Backbone interact. energy: -0.240 local terms energy: -160.973643 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -555.527945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.527945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.656258 (E_RNA) where: Base-Base interactions energy: -405.241 where: short stacking energy: -157.454 Base-Backbone interact. energy: -0.011 local terms energy: -150.404403 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -546.006799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.006799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.563757 (E_RNA) where: Base-Base interactions energy: -387.955 where: short stacking energy: -158.050 Base-Backbone interact. energy: 0.009 local terms energy: -158.617718 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -539.764514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.764514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.833662 (E_RNA) where: Base-Base interactions energy: -388.231 where: short stacking energy: -143.710 Base-Backbone interact. energy: 0.234 local terms energy: -151.837250 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -46.329 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: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -537.380697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.380697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.275416 (E_RNA) where: Base-Base interactions energy: -386.760 where: short stacking energy: -149.643 Base-Backbone interact. energy: 0.726 local terms energy: -152.240618 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -525.149349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.149349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.605821 (E_RNA) where: Base-Base interactions energy: -388.043 where: short stacking energy: -152.426 Base-Backbone interact. energy: -0.174 local terms energy: -137.388595 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -526.136012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.136012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.557519 (E_RNA) where: Base-Base interactions energy: -375.609 where: short stacking energy: -140.529 Base-Backbone interact. energy: -0.018 local terms energy: -150.930859 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -515.613343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.613343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.329393 (E_RNA) where: Base-Base interactions energy: -368.414 where: short stacking energy: -141.519 Base-Backbone interact. energy: -0.110 local terms energy: -147.804984 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -44.718 Dist. restrs. and SS energy: 0.716 (S_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: 315 Temperature: 1.350000 Total energy: -513.782321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.782321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.255634 (E_RNA) where: Base-Base interactions energy: -365.043 where: short stacking energy: -143.442 Base-Backbone interact. energy: -0.306 local terms energy: -148.906304 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -42.396 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: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -560.037756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.037756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.278763 (E_RNA) where: Base-Base interactions energy: -400.907 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.001 local terms energy: -159.370191 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -48.812 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: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -564.088632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.088632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.236088 (E_RNA) where: Base-Base interactions energy: -412.536 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.060 local terms energy: -151.639945 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -557.905508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.905508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.331577 (E_RNA) where: Base-Base interactions energy: -404.095 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.149 local terms energy: -154.087980 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -50.718 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: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -545.541664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.541664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.747934 (E_RNA) where: Base-Base interactions energy: -390.163 where: short stacking energy: -141.463 Base-Backbone interact. energy: -0.101 local terms energy: -155.483942 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -46.287 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -535.103587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.103587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.429819 (E_RNA) where: Base-Base interactions energy: -388.041 where: short stacking energy: -149.951 Base-Backbone interact. energy: -0.045 local terms energy: -147.343841 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -47.325 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: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -543.581493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.581493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.735203 (E_RNA) where: Base-Base interactions energy: -386.830 where: short stacking energy: -156.233 Base-Backbone interact. energy: -0.014 local terms energy: -156.890970 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -48.693 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: 316 Temperature: 1.200000 Total energy: -534.320556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.320556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.566591 (E_RNA) where: Base-Base interactions energy: -386.743 where: short stacking energy: -155.609 Base-Backbone interact. energy: -0.176 local terms energy: -147.648033 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -45.670 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: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -525.657051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.657051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.940914 (E_RNA) where: Base-Base interactions energy: -374.331 where: short stacking energy: -145.729 Base-Backbone interact. energy: 0.611 local terms energy: -152.221309 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -46.445 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: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -508.287453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.287453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.814578 (E_RNA) where: Base-Base interactions energy: -373.740 where: short stacking energy: -148.017 Base-Backbone interact. energy: -0.054 local terms energy: -135.020856 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 0.527 (S_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: 316 Temperature: 1.350000 Total energy: -519.762525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.762525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.567402 (E_RNA) where: Base-Base interactions energy: -375.130 where: short stacking energy: -142.989 Base-Backbone interact. energy: -0.003 local terms energy: -145.433801 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -45.495 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -569.282148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.282148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.327519 (E_RNA) where: Base-Base interactions energy: -415.569 where: short stacking energy: -161.130 Base-Backbone interact. energy: -0.109 local terms energy: -153.649751 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -48.910 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: 317 Temperature: 0.950000 Total energy: -570.976285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.976285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.291666 (E_RNA) where: Base-Base interactions energy: -406.880 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.248 local terms energy: -164.163769 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -45.790 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: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -561.496931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.496931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.511973 (E_RNA) where: Base-Base interactions energy: -403.808 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.072 local terms energy: -157.632108 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -48.032 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -546.599406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.599406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.124369 (E_RNA) where: Base-Base interactions energy: -391.276 where: short stacking energy: -149.901 Base-Backbone interact. energy: 0.541 local terms energy: -156.389495 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -542.285350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.285350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.645122 (E_RNA) where: Base-Base interactions energy: -387.731 where: short stacking energy: -154.985 Base-Backbone interact. energy: -0.115 local terms energy: -154.798814 where: bonds (distance) C4'-P energy: -28.887 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -48.363 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: 6, replica: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -529.423508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.423508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.516225 (E_RNA) where: Base-Base interactions energy: -386.306 where: short stacking energy: -148.744 Base-Backbone interact. energy: -0.768 local terms energy: -142.442368 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -46.846 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: 1 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -531.532976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.532976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.990167 (E_RNA) where: Base-Base interactions energy: -382.840 where: short stacking energy: -148.124 Base-Backbone interact. energy: -0.119 local terms energy: -149.031828 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -48.741 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -521.357449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.357449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.475468 (E_RNA) where: Base-Base interactions energy: -380.742 where: short stacking energy: -151.781 Base-Backbone interact. energy: -0.011 local terms energy: -140.722742 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -504.022892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.022892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.169880 (E_RNA) where: Base-Base interactions energy: -363.766 where: short stacking energy: -138.345 Base-Backbone interact. energy: -0.865 local terms energy: -139.538794 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -44.787 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: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -516.250031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.250031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.643746 (E_RNA) where: Base-Base interactions energy: -377.416 where: short stacking energy: -145.803 Base-Backbone interact. energy: 1.119 local terms energy: -140.346312 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -578.636530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.636530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.764875 (E_RNA) where: Base-Base interactions energy: -415.028 where: short stacking energy: -159.029 Base-Backbone interact. energy: -0.109 local terms energy: -163.627935 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -25.590 tors. eta vs tors. theta energy: -48.041 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: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -558.223071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.223071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.485074 (E_RNA) where: Base-Base interactions energy: -403.401 where: short stacking energy: -161.453 Base-Backbone interact. energy: -0.327 local terms energy: -154.757843 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -555.517152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.517152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.772251 (E_RNA) where: Base-Base interactions energy: -400.673 where: short stacking energy: -153.550 Base-Backbone interact. energy: -0.143 local terms energy: -154.955290 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -46.069 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: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -545.446181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.446181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.150468 (E_RNA) where: Base-Base interactions energy: -379.836 where: short stacking energy: -151.077 Base-Backbone interact. energy: -0.041 local terms energy: -166.273326 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -27.886 tors. eta vs tors. theta energy: -47.418 Dist. restrs. and SS energy: 0.704 (S_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: 318 Temperature: 1.100000 Total energy: -543.905231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.905231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.224239 (E_RNA) where: Base-Base interactions energy: -396.289 where: short stacking energy: -156.341 Base-Backbone interact. energy: -0.140 local terms energy: -147.795209 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -524.555533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.555533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.007386 (E_RNA) where: Base-Base interactions energy: -390.359 where: short stacking energy: -149.335 Base-Backbone interact. energy: -0.061 local terms energy: -134.587440 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -43.117 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: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -535.052410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.052410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.367370 (E_RNA) where: Base-Base interactions energy: -386.126 where: short stacking energy: -153.143 Base-Backbone interact. energy: -0.053 local terms energy: -149.188408 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -533.269271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.269271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.678429 (E_RNA) where: Base-Base interactions energy: -376.113 where: short stacking energy: -146.283 Base-Backbone interact. energy: -0.104 local terms energy: -157.461777 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -43.967 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -504.293368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.293368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.532884 (E_RNA) where: Base-Base interactions energy: -360.727 where: short stacking energy: -144.218 Base-Backbone interact. energy: -0.107 local terms energy: -143.699483 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -33.085 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -20.318 tors. eta vs tors. theta energy: -41.421 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: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -506.875418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.875418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.971604 (E_RNA) where: Base-Base interactions energy: -372.666 where: short stacking energy: -141.924 Base-Backbone interact. energy: -0.040 local terms energy: -134.265666 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -27.487 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -43.498 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: 5 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -568.871998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.871998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.922942 (E_RNA) where: Base-Base interactions energy: -404.669 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.002 local terms energy: -164.251305 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -50.829 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: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -568.375743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.375743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.671699 (E_RNA) where: Base-Base interactions energy: -398.097 where: short stacking energy: -157.474 Base-Backbone interact. energy: -0.160 local terms energy: -170.415089 where: bonds (distance) C4'-P energy: -29.735 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -35.629 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -50.446 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: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -554.022291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.022291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.090566 (E_RNA) where: Base-Base interactions energy: -401.988 where: short stacking energy: -156.845 Base-Backbone interact. energy: -0.671 local terms energy: -151.431638 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -46.941 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: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -549.940094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.940094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.234841 (E_RNA) where: Base-Base interactions energy: -399.811 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.003 local terms energy: -150.420703 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -47.898 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: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -546.530619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.530619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.776649 (E_RNA) where: Base-Base interactions energy: -402.766 where: short stacking energy: -163.900 Base-Backbone interact. energy: -0.056 local terms energy: -143.954446 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -48.341 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: 6, replica: 2 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -545.318103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.318103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.728790 (E_RNA) where: Base-Base interactions energy: -391.868 where: short stacking energy: -153.150 Base-Backbone interact. energy: -0.123 local terms energy: -153.738656 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -49.460 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: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -539.537505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.537505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.131679 (E_RNA) where: Base-Base interactions energy: -383.644 where: short stacking energy: -151.814 Base-Backbone interact. energy: -0.006 local terms energy: -156.481322 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.594 (S_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: 319 Temperature: 1.250000 Total energy: -518.161499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.161499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.633400 (E_RNA) where: Base-Base interactions energy: -379.497 where: short stacking energy: -146.866 Base-Backbone interact. energy: 0.130 local terms energy: -139.266357 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -43.041 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: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -514.663964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.663964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.978308 (E_RNA) where: Base-Base interactions energy: -386.307 where: short stacking energy: -146.297 Base-Backbone interact. energy: -0.207 local terms energy: -128.464580 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -44.984 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: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -500.888678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.888678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.095523 (E_RNA) where: Base-Base interactions energy: -360.650 where: short stacking energy: -137.379 Base-Backbone interact. energy: -0.860 local terms energy: -139.585711 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -21.384 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -43.527 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: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -570.956852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.956852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.037648 (E_RNA) where: Base-Base interactions energy: -413.073 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.160 local terms energy: -157.804741 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -48.381 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: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -561.782850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.782850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.312069 (E_RNA) where: Base-Base interactions energy: -402.984 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.016 local terms energy: -159.311760 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.529 (S_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: 320 Temperature: 1.000000 Total energy: -559.236501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.236501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.535967 (E_RNA) where: Base-Base interactions energy: -401.822 where: short stacking energy: -157.884 Base-Backbone interact. energy: -0.048 local terms energy: -157.666496 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -553.610198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.610198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.696448 (E_RNA) where: Base-Base interactions energy: -412.645 where: short stacking energy: -161.215 Base-Backbone interact. energy: -0.136 local terms energy: -140.915713 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -44.806 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: 320 Temperature: 1.100000 Total energy: -536.406139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.406139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.624202 (E_RNA) where: Base-Base interactions energy: -388.068 where: short stacking energy: -147.282 Base-Backbone interact. energy: -0.099 local terms energy: -148.456909 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -44.864 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: 6, replica: 2 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -535.117777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.117777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.415343 (E_RNA) where: Base-Base interactions energy: -388.478 where: short stacking energy: -154.061 Base-Backbone interact. energy: -0.080 local terms energy: -146.856512 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -48.241 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: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -531.768580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.768580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.967986 (E_RNA) where: Base-Base interactions energy: -385.862 where: short stacking energy: -150.302 Base-Backbone interact. energy: -0.090 local terms energy: -146.015498 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -501.530805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.530805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.464565 (E_RNA) where: Base-Base interactions energy: -364.860 where: short stacking energy: -141.843 Base-Backbone interact. energy: -0.110 local terms energy: -137.494073 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -41.591 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -509.568184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.568184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.796553 (E_RNA) where: Base-Base interactions energy: -382.903 where: short stacking energy: -142.000 Base-Backbone interact. energy: 0.557 local terms energy: -127.451169 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -526.172255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.172255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.402580 (E_RNA) where: Base-Base interactions energy: -385.016 where: short stacking energy: -145.146 Base-Backbone interact. energy: -0.079 local terms energy: -141.307618 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -43.417 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -569.865917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.865917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.984842 (E_RNA) where: Base-Base interactions energy: -414.269 where: short stacking energy: -155.557 Base-Backbone interact. energy: -0.021 local terms energy: -155.694887 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -566.164264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.164264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.465531 (E_RNA) where: Base-Base interactions energy: -404.874 where: short stacking energy: -160.745 Base-Backbone interact. energy: -0.126 local terms energy: -161.465225 where: bonds (distance) C4'-P energy: -26.498 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -49.171 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: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -562.941811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.941811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.564183 (E_RNA) where: Base-Base interactions energy: -402.205 where: short stacking energy: -155.528 Base-Backbone interact. energy: -0.054 local terms energy: -161.305016 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -545.248449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.248449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.475288 (E_RNA) where: Base-Base interactions energy: -386.409 where: short stacking energy: -154.372 Base-Backbone interact. energy: -0.079 local terms energy: -158.987700 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -547.988354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.988354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.073344 (E_RNA) where: Base-Base interactions energy: -394.404 where: short stacking energy: -152.008 Base-Backbone interact. energy: -0.044 local terms energy: -153.626022 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -47.882 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: 321 Temperature: 1.150000 Total energy: -540.690422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.690422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.816901 (E_RNA) where: Base-Base interactions energy: -393.019 where: short stacking energy: -155.563 Base-Backbone interact. energy: -0.007 local terms energy: -147.791216 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -527.816878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.816878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.249095 (E_RNA) where: Base-Base interactions energy: -381.715 where: short stacking energy: -154.697 Base-Backbone interact. energy: -0.092 local terms energy: -146.442424 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -45.301 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -516.572414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.572414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.858974 (E_RNA) where: Base-Base interactions energy: -386.218 where: short stacking energy: -147.908 Base-Backbone interact. energy: -0.119 local terms energy: -130.522499 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -19.170 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -513.719031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.719031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.357901 (E_RNA) where: Base-Base interactions energy: -383.007 where: short stacking energy: -148.446 Base-Backbone interact. energy: -0.018 local terms energy: -131.333021 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -47.416 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: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -511.745733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.745733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.150061 (E_RNA) where: Base-Base interactions energy: -371.084 where: short stacking energy: -143.570 Base-Backbone interact. energy: -0.001 local terms energy: -141.065518 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -47.029 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -573.124127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.124127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.300185 (E_RNA) where: Base-Base interactions energy: -410.674 where: short stacking energy: -159.836 Base-Backbone interact. energy: -0.005 local terms energy: -162.620446 where: bonds (distance) C4'-P energy: -28.200 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -48.287 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -561.934897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.934897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.073965 (E_RNA) where: Base-Base interactions energy: -399.381 where: short stacking energy: -157.877 Base-Backbone interact. energy: -0.005 local terms energy: -162.687440 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -46.631 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: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -560.500476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.500476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.973151 (E_RNA) where: Base-Base interactions energy: -400.088 where: short stacking energy: -157.232 Base-Backbone interact. energy: 1.030 local terms energy: -161.915273 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -48.639 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: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -556.208704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.208704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.561671 (E_RNA) where: Base-Base interactions energy: -400.299 where: short stacking energy: -152.011 Base-Backbone interact. energy: 0.867 local terms energy: -157.129065 where: bonds (distance) C4'-P energy: -30.420 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -48.668 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: 5, replica: 2 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -554.315497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.315497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.646104 (E_RNA) where: Base-Base interactions energy: -395.522 where: short stacking energy: -154.363 Base-Backbone interact. energy: 0.452 local terms energy: -159.576643 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -526.877657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.877657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.280931 (E_RNA) where: Base-Base interactions energy: -391.577 where: short stacking energy: -147.665 Base-Backbone interact. energy: -0.117 local terms energy: -135.587217 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -48.961 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: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -535.010717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.010717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.195140 (E_RNA) where: Base-Base interactions energy: -386.497 where: short stacking energy: -145.309 Base-Backbone interact. energy: -0.102 local terms energy: -148.595998 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -45.290 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: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -533.682535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.682535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.071195 (E_RNA) where: Base-Base interactions energy: -386.320 where: short stacking energy: -147.971 Base-Backbone interact. energy: -0.101 local terms energy: -147.649800 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -43.546 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: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -528.311253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.311253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.479698 (E_RNA) where: Base-Base interactions energy: -388.637 where: short stacking energy: -152.938 Base-Backbone interact. energy: -1.012 local terms energy: -138.830304 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -505.034277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.034277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.681124 (E_RNA) where: Base-Base interactions energy: -375.251 where: short stacking energy: -143.605 Base-Backbone interact. energy: -0.007 local terms energy: -130.423603 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -43.501 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: 1, replica: 5 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -570.377967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.377967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.569573 (E_RNA) where: Base-Base interactions energy: -403.435 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.001 local terms energy: -167.133411 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -51.751 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: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -569.077347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.077347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.303813 (E_RNA) where: Base-Base interactions energy: -399.511 where: short stacking energy: -153.164 Base-Backbone interact. energy: -0.230 local terms energy: -169.562592 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -49.405 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: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -559.538880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.538880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.799875 (E_RNA) where: Base-Base interactions energy: -401.757 where: short stacking energy: -161.564 Base-Backbone interact. energy: -0.081 local terms energy: -157.961976 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -50.970 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: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -543.141421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.141421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.363124 (E_RNA) where: Base-Base interactions energy: -402.140 where: short stacking energy: -159.907 Base-Backbone interact. energy: -0.039 local terms energy: -141.184013 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -46.801 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: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -538.171605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.171605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.669547 (E_RNA) where: Base-Base interactions energy: -388.156 where: short stacking energy: -153.814 Base-Backbone interact. energy: -0.468 local terms energy: -150.045284 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -46.140 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: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -539.571361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.571361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.203377 (E_RNA) where: Base-Base interactions energy: -391.488 where: short stacking energy: -150.332 Base-Backbone interact. energy: -0.282 local terms energy: -148.432713 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -525.601716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.601716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.004178 (E_RNA) where: Base-Base interactions energy: -377.434 where: short stacking energy: -145.843 Base-Backbone interact. energy: -0.330 local terms energy: -148.240625 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -44.525 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: 8, replica: 1 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -518.256381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.256381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.611017 (E_RNA) where: Base-Base interactions energy: -383.284 where: short stacking energy: -148.610 Base-Backbone interact. energy: -0.003 local terms energy: -135.324272 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -47.984 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: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -513.670403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.670403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.661784 (E_RNA) where: Base-Base interactions energy: -375.584 where: short stacking energy: -149.265 Base-Backbone interact. energy: -0.005 local terms energy: -139.072613 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.991 (S_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: 323 Temperature: 1.350000 Total energy: -504.570585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.570585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.843673 (E_RNA) where: Base-Base interactions energy: -374.631 where: short stacking energy: -144.151 Base-Backbone interact. energy: 0.764 local terms energy: -130.977054 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -44.971 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: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -569.580363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.580363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.093997 (E_RNA) where: Base-Base interactions energy: -405.737 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.003 local terms energy: -164.354300 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -48.691 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: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -567.689830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.689830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.848003 (E_RNA) where: Base-Base interactions energy: -404.133 where: short stacking energy: -158.112 Base-Backbone interact. energy: -0.014 local terms energy: -163.701694 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -553.307175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.307175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.553746 (E_RNA) where: Base-Base interactions energy: -398.384 where: short stacking energy: -155.669 Base-Backbone interact. energy: -0.061 local terms energy: -155.108251 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -49.267 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: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -564.844622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.844622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.040513 (E_RNA) where: Base-Base interactions energy: -399.670 where: short stacking energy: -158.628 Base-Backbone interact. energy: -0.054 local terms energy: -165.316335 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -49.753 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: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -550.855108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.855108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.355202 (E_RNA) where: Base-Base interactions energy: -394.636 where: short stacking energy: -163.571 Base-Backbone interact. energy: -0.139 local terms energy: -156.579938 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -531.447411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.447411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.461147 (E_RNA) where: Base-Base interactions energy: -377.867 where: short stacking energy: -144.568 Base-Backbone interact. energy: 1.498 local terms energy: -155.092559 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -45.914 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: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -527.587846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.587846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.979006 (E_RNA) where: Base-Base interactions energy: -393.716 where: short stacking energy: -156.445 Base-Backbone interact. energy: -0.001 local terms energy: -134.262458 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -48.711 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -515.206807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.206807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.440213 (E_RNA) where: Base-Base interactions energy: -374.541 where: short stacking energy: -140.322 Base-Backbone interact. energy: -0.174 local terms energy: -140.724721 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -45.474 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: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -513.463675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.463675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.122078 (E_RNA) where: Base-Base interactions energy: -372.374 where: short stacking energy: -149.162 Base-Backbone interact. energy: -0.065 local terms energy: -141.683123 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -507.616447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.616447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.977924 (E_RNA) where: Base-Base interactions energy: -374.883 where: short stacking energy: -146.508 Base-Backbone interact. energy: -0.006 local terms energy: -134.088891 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -574.130060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.130060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.606690 (E_RNA) where: Base-Base interactions energy: -412.931 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.017 local terms energy: -161.659419 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -49.240 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: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -560.836253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.836253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.020860 (E_RNA) where: Base-Base interactions energy: -404.190 where: short stacking energy: -154.896 Base-Backbone interact. energy: -0.183 local terms energy: -156.648257 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -44.030 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: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -555.893006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.893006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.997179 (E_RNA) where: Base-Base interactions energy: -402.480 where: short stacking energy: -155.326 Base-Backbone interact. energy: -0.005 local terms energy: -153.512537 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -48.161 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: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -554.864697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.864697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.983528 (E_RNA) where: Base-Base interactions energy: -395.739 where: short stacking energy: -157.310 Base-Backbone interact. energy: -0.111 local terms energy: -159.134286 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -46.544 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: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -537.491495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.491495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.993371 (E_RNA) where: Base-Base interactions energy: -396.709 where: short stacking energy: -147.394 Base-Backbone interact. energy: -0.043 local terms energy: -141.241226 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -539.542016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.542016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.958281 (E_RNA) where: Base-Base interactions energy: -387.463 where: short stacking energy: -150.937 Base-Backbone interact. energy: -0.117 local terms energy: -152.378481 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -521.314383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.314383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.454487 (E_RNA) where: Base-Base interactions energy: -368.208 where: short stacking energy: -144.132 Base-Backbone interact. energy: -0.099 local terms energy: -154.147006 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -48.407 Dist. restrs. and SS energy: 1.140 (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: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -539.262679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.262679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.497408 (E_RNA) where: Base-Base interactions energy: -396.136 where: short stacking energy: -150.674 Base-Backbone interact. energy: -0.288 local terms energy: -143.073193 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -46.609 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: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -497.806496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.806496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.772958 (E_RNA) where: Base-Base interactions energy: -358.144 where: short stacking energy: -128.668 Base-Backbone interact. energy: -0.179 local terms energy: -140.449151 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -42.424 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -509.476172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.476172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.627147 (E_RNA) where: Base-Base interactions energy: -370.622 where: short stacking energy: -141.679 Base-Backbone interact. energy: -0.041 local terms energy: -138.964391 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -42.219 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: 5 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -570.089704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.089704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.100862 (E_RNA) where: Base-Base interactions energy: -407.696 where: short stacking energy: -159.762 Base-Backbone interact. energy: -1.327 local terms energy: -161.077894 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -49.734 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: 326 Temperature: 0.950000 Total energy: -563.276112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.276112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.350410 (E_RNA) where: Base-Base interactions energy: -411.145 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.109 local terms energy: -152.096941 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -49.142 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: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -553.699827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.699827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.925772 (E_RNA) where: Base-Base interactions energy: -391.487 where: short stacking energy: -151.389 Base-Backbone interact. energy: -0.146 local terms energy: -162.292414 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -45.500 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: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -554.498298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.498298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.689717 (E_RNA) where: Base-Base interactions energy: -392.317 where: short stacking energy: -155.221 Base-Backbone interact. energy: -0.081 local terms energy: -162.291583 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -544.484397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.484397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.054344 (E_RNA) where: Base-Base interactions energy: -386.543 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.108 local terms energy: -158.403950 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -47.575 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: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -531.000208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.000208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.356800 (E_RNA) where: Base-Base interactions energy: -380.630 where: short stacking energy: -145.401 Base-Backbone interact. energy: -0.249 local terms energy: -150.478670 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -525.551747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.551747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.901521 (E_RNA) where: Base-Base interactions energy: -381.963 where: short stacking energy: -148.642 Base-Backbone interact. energy: -0.231 local terms energy: -143.707490 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -517.740581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.740581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.170091 (E_RNA) where: Base-Base interactions energy: -381.798 where: short stacking energy: -150.521 Base-Backbone interact. energy: -0.002 local terms energy: -136.370294 where: bonds (distance) C4'-P energy: -18.925 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -44.161 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -518.316890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.316890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.981567 (E_RNA) where: Base-Base interactions energy: -377.648 where: short stacking energy: -149.876 Base-Backbone interact. energy: -0.003 local terms energy: -141.330675 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 0.665 (S_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: 326 Temperature: 1.350000 Total energy: -500.521706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.521706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.906888 (E_RNA) where: Base-Base interactions energy: -373.069 where: short stacking energy: -144.772 Base-Backbone interact. energy: -0.016 local terms energy: -127.821492 where: bonds (distance) C4'-P energy: -7.668 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -563.769426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.769426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.947358 (E_RNA) where: Base-Base interactions energy: -401.074 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.097 local terms energy: -162.775994 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -561.917759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.917759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.992058 (E_RNA) where: Base-Base interactions energy: -406.328 where: short stacking energy: -157.990 Base-Backbone interact. energy: -0.044 local terms energy: -155.619191 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -47.113 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: 327 Temperature: 1.000000 Total energy: -557.834284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.834284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.003462 (E_RNA) where: Base-Base interactions energy: -402.867 where: short stacking energy: -155.475 Base-Backbone interact. energy: -0.082 local terms energy: -155.054754 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -47.934 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: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -545.108208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.108208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.507426 (E_RNA) where: Base-Base interactions energy: -391.816 where: short stacking energy: -153.658 Base-Backbone interact. energy: -0.381 local terms energy: -153.310306 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -48.899 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: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -553.252780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.252780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.583541 (E_RNA) where: Base-Base interactions energy: -408.221 where: short stacking energy: -158.916 Base-Backbone interact. energy: -0.059 local terms energy: -145.303755 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -536.013545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.013545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.095308 (E_RNA) where: Base-Base interactions energy: -387.595 where: short stacking energy: -150.300 Base-Backbone interact. energy: -0.145 local terms energy: -148.354825 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -44.370 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: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -531.491824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.491824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.756386 (E_RNA) where: Base-Base interactions energy: -380.981 where: short stacking energy: -147.796 Base-Backbone interact. energy: -0.025 local terms energy: -150.749884 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -48.475 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: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -532.448911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.448911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.735172 (E_RNA) where: Base-Base interactions energy: -387.925 where: short stacking energy: -144.846 Base-Backbone interact. energy: 0.311 local terms energy: -145.121465 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -48.802 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: 9, replica: 10 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -506.761214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.761214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.393758 (E_RNA) where: Base-Base interactions energy: -372.671 where: short stacking energy: -147.334 Base-Backbone interact. energy: -0.106 local terms energy: -134.616056 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -44.689 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -511.716542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.716542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.085744 (E_RNA) where: Base-Base interactions energy: -372.727 where: short stacking energy: -144.469 Base-Backbone interact. energy: -0.302 local terms energy: -139.056989 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -38.977 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: 7 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -572.778131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.778131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.964944 (E_RNA) where: Base-Base interactions energy: -413.292 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.075 local terms energy: -159.598019 where: bonds (distance) C4'-P energy: -31.841 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -569.982855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.982855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.138071 (E_RNA) where: Base-Base interactions energy: -407.428 where: short stacking energy: -156.746 Base-Backbone interact. energy: 0.371 local terms energy: -163.081050 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -49.504 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: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -560.405988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.405988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.637005 (E_RNA) where: Base-Base interactions energy: -411.049 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.473 local terms energy: -149.115075 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -47.721 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: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -554.914989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.914989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.680940 (E_RNA) where: Base-Base interactions energy: -401.537 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.016 local terms energy: -154.128332 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -538.314532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.314532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.980918 (E_RNA) where: Base-Base interactions energy: -387.756 where: short stacking energy: -150.566 Base-Backbone interact. energy: -0.033 local terms energy: -151.191982 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -43.977 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -536.786535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.786535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.864849 (E_RNA) where: Base-Base interactions energy: -390.567 where: short stacking energy: -146.847 Base-Backbone interact. energy: -0.094 local terms energy: -146.204439 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -535.134228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.134228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.407199 (E_RNA) where: Base-Base interactions energy: -386.950 where: short stacking energy: -151.473 Base-Backbone interact. energy: 0.503 local terms energy: -148.959870 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -522.444686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.444686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.826508 (E_RNA) where: Base-Base interactions energy: -371.109 where: short stacking energy: -144.102 Base-Backbone interact. energy: -0.012 local terms energy: -151.705558 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -45.793 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -514.460496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.460496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.667356 (E_RNA) where: Base-Base interactions energy: -382.343 where: short stacking energy: -148.284 Base-Backbone interact. energy: -0.100 local terms energy: -132.223855 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -47.112 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: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -511.762188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.762188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.784162 (E_RNA) where: Base-Base interactions energy: -371.641 where: short stacking energy: -146.157 Base-Backbone interact. energy: 6.600 local terms energy: -147.743209 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -45.467 Dist. restrs. and SS energy: 1.022 (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: 7 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -569.119315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.119315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.494659 (E_RNA) where: Base-Base interactions energy: -410.053 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.101 local terms energy: -159.340264 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -48.355 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: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -562.772913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.772913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.985360 (E_RNA) where: Base-Base interactions energy: -410.302 where: short stacking energy: -163.519 Base-Backbone interact. energy: -0.005 local terms energy: -152.678189 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -49.292 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: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -556.513758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.513758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.664578 (E_RNA) where: Base-Base interactions energy: -400.027 where: short stacking energy: -157.657 Base-Backbone interact. energy: -0.039 local terms energy: -156.599053 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -26.756 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -558.094586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.094586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.244835 (E_RNA) where: Base-Base interactions energy: -394.159 where: short stacking energy: -152.202 Base-Backbone interact. energy: -0.012 local terms energy: -164.073596 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -51.002 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: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -550.589315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.589315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.649462 (E_RNA) where: Base-Base interactions energy: -397.086 where: short stacking energy: -156.515 Base-Backbone interact. energy: -0.025 local terms energy: -153.537963 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -47.214 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: 329 Temperature: 1.150000 Total energy: -540.063329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.063329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.491722 (E_RNA) where: Base-Base interactions energy: -390.034 where: short stacking energy: -154.127 Base-Backbone interact. energy: -0.061 local terms energy: -150.397223 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -525.231859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.231859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.795252 (E_RNA) where: Base-Base interactions energy: -389.268 where: short stacking energy: -151.792 Base-Backbone interact. energy: 0.367 local terms energy: -136.894303 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -46.556 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: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -520.425460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.425460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.757443 (E_RNA) where: Base-Base interactions energy: -389.147 where: short stacking energy: -145.402 Base-Backbone interact. energy: -0.012 local terms energy: -131.598640 where: bonds (distance) C4'-P energy: -25.036 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -44.550 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -526.754920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.754920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.337406 (E_RNA) where: Base-Base interactions energy: -383.051 where: short stacking energy: -151.199 Base-Backbone interact. energy: -0.121 local terms energy: -144.165497 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -516.689398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.689398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.885605 (E_RNA) where: Base-Base interactions energy: -376.509 where: short stacking energy: -150.956 Base-Backbone interact. energy: -0.072 local terms energy: -140.304765 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -20.160 tors. eta vs tors. theta energy: -47.568 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: 330 Temperature: 0.900000 Total energy: -569.466892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.466892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.750797 (E_RNA) where: Base-Base interactions energy: -407.980 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.001 local terms energy: -161.770138 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -49.228 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: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -574.680446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.680446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.843134 (E_RNA) where: Base-Base interactions energy: -411.454 where: short stacking energy: -161.768 Base-Backbone interact. energy: -0.709 local terms energy: -162.680619 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -50.684 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -558.505978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.505978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.845384 (E_RNA) where: Base-Base interactions energy: -404.165 where: short stacking energy: -159.418 Base-Backbone interact. energy: -0.079 local terms energy: -154.601426 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -46.468 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: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -553.785520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.785520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.871052 (E_RNA) where: Base-Base interactions energy: -400.009 where: short stacking energy: -156.674 Base-Backbone interact. energy: -0.020 local terms energy: -153.842810 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -542.687226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.687226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.043625 (E_RNA) where: Base-Base interactions energy: -388.554 where: short stacking energy: -158.018 Base-Backbone interact. energy: 0.712 local terms energy: -155.201456 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -21.288 tors. eta vs tors. theta energy: -45.461 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -547.941733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.941733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.564267 (E_RNA) where: Base-Base interactions energy: -383.046 where: short stacking energy: -154.513 Base-Backbone interact. energy: -0.452 local terms energy: -165.067061 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -25.718 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -529.465319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.465319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.187226 (E_RNA) where: Base-Base interactions energy: -391.693 where: short stacking energy: -152.481 Base-Backbone interact. energy: -0.080 local terms energy: -138.414348 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -520.022629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.022629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.386188 (E_RNA) where: Base-Base interactions energy: -375.024 where: short stacking energy: -147.689 Base-Backbone interact. energy: -0.075 local terms energy: -145.286716 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -515.265206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.265206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.000171 (E_RNA) where: Base-Base interactions energy: -376.025 where: short stacking energy: -140.146 Base-Backbone interact. energy: -0.085 local terms energy: -139.890367 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -44.528 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -511.878975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.878975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.388059 (E_RNA) where: Base-Base interactions energy: -370.118 where: short stacking energy: -144.103 Base-Backbone interact. energy: -0.107 local terms energy: -142.162737 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -573.765052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.765052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.133984 (E_RNA) where: Base-Base interactions energy: -397.144 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.398 local terms energy: -176.591564 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -35.535 flat angles C4'-P-C4' energy: -36.222 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -559.551008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.551008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.610474 (E_RNA) where: Base-Base interactions energy: -399.876 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.002 local terms energy: -159.732315 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -46.443 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: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -562.214628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.214628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.526536 (E_RNA) where: Base-Base interactions energy: -404.802 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.052 local terms energy: -157.672802 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -49.036 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: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -553.638340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.638340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.862621 (E_RNA) where: Base-Base interactions energy: -403.359 where: short stacking energy: -159.058 Base-Backbone interact. energy: 0.774 local terms energy: -151.278012 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -50.675 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: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -549.069088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.069088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.484122 (E_RNA) where: Base-Base interactions energy: -390.433 where: short stacking energy: -149.946 Base-Backbone interact. energy: -0.133 local terms energy: -158.917762 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -35.704 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -45.024 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -547.641267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.641267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.839167 (E_RNA) where: Base-Base interactions energy: -397.140 where: short stacking energy: -159.287 Base-Backbone interact. energy: -0.106 local terms energy: -150.593373 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -50.513 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -536.362787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.362787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.798145 (E_RNA) where: Base-Base interactions energy: -391.098 where: short stacking energy: -157.020 Base-Backbone interact. energy: -0.331 local terms energy: -145.369242 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -536.076856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.076856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.633863 (E_RNA) where: Base-Base interactions energy: -391.260 where: short stacking energy: -146.975 Base-Backbone interact. energy: -0.240 local terms energy: -145.134012 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -521.578245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.578245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.913856 (E_RNA) where: Base-Base interactions energy: -378.021 where: short stacking energy: -146.741 Base-Backbone interact. energy: -0.456 local terms energy: -143.436860 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -44.858 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -500.906788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.906788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.244233 (E_RNA) where: Base-Base interactions energy: -369.739 where: short stacking energy: -142.841 Base-Backbone interact. energy: -0.200 local terms energy: -131.305124 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -44.108 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: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -572.114577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.114577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.334198 (E_RNA) where: Base-Base interactions energy: -414.178 where: short stacking energy: -167.109 Base-Backbone interact. energy: -0.034 local terms energy: -158.121755 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -48.132 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: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -562.766939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.766939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.099434 (E_RNA) where: Base-Base interactions energy: -402.755 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.254 local terms energy: -160.089918 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -46.774 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: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -553.444847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.444847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.581742 (E_RNA) where: Base-Base interactions energy: -396.586 where: short stacking energy: -158.800 Base-Backbone interact. energy: -0.008 local terms energy: -156.986913 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -46.024 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: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -549.120231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.120231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.487479 (E_RNA) where: Base-Base interactions energy: -401.191 where: short stacking energy: -160.633 Base-Backbone interact. energy: -0.203 local terms energy: -148.093298 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -47.933 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: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -547.323113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.323113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.443505 (E_RNA) where: Base-Base interactions energy: -395.823 where: short stacking energy: -151.304 Base-Backbone interact. energy: -0.007 local terms energy: -151.613360 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -47.071 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: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -547.118829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.118829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.318022 (E_RNA) where: Base-Base interactions energy: -391.955 where: short stacking energy: -151.617 Base-Backbone interact. energy: -0.001 local terms energy: -155.362778 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -47.200 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: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -535.108273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.108273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.334876 (E_RNA) where: Base-Base interactions energy: -376.583 where: short stacking energy: -149.031 Base-Backbone interact. energy: -0.169 local terms energy: -158.582789 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -49.667 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: 8, replica: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -522.400161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.400161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.628382 (E_RNA) where: Base-Base interactions energy: -381.868 where: short stacking energy: -142.679 Base-Backbone interact. energy: -0.413 local terms energy: -140.347302 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -509.268979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.268979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.986973 (E_RNA) where: Base-Base interactions energy: -375.401 where: short stacking energy: -144.399 Base-Backbone interact. energy: -0.050 local terms energy: -134.535552 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -41.697 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: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -505.475190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.475190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.127975 (E_RNA) where: Base-Base interactions energy: -370.174 where: short stacking energy: -144.772 Base-Backbone interact. energy: -0.928 local terms energy: -135.026262 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -570.292260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.292260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.443712 (E_RNA) where: Base-Base interactions energy: -410.832 where: short stacking energy: -158.106 Base-Backbone interact. energy: 0.512 local terms energy: -160.123997 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -51.119 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: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -559.528691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.528691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.729410 (E_RNA) where: Base-Base interactions energy: -398.863 where: short stacking energy: -157.122 Base-Backbone interact. energy: -0.051 local terms energy: -160.814972 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -559.708261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.708261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.854746 (E_RNA) where: Base-Base interactions energy: -402.325 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.007 local terms energy: -157.522399 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -47.724 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: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -552.408042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.408042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.661882 (E_RNA) where: Base-Base interactions energy: -397.210 where: short stacking energy: -153.806 Base-Backbone interact. energy: -0.231 local terms energy: -155.220485 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -540.935026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.935026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.254467 (E_RNA) where: Base-Base interactions energy: -388.689 where: short stacking energy: -156.856 Base-Backbone interact. energy: 0.071 local terms energy: -152.637019 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -541.993471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.993471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.950266 (E_RNA) where: Base-Base interactions energy: -381.051 where: short stacking energy: -145.985 Base-Backbone interact. energy: -0.243 local terms energy: -161.655631 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -530.021687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.021687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.376410 (E_RNA) where: Base-Base interactions energy: -380.054 where: short stacking energy: -147.760 Base-Backbone interact. energy: 0.099 local terms energy: -150.421568 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -45.157 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: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -534.353620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.353620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.535387 (E_RNA) where: Base-Base interactions energy: -389.011 where: short stacking energy: -151.794 Base-Backbone interact. energy: 0.183 local terms energy: -145.707137 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -48.167 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: 333 Temperature: 1.300000 Total energy: -518.686588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.686588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.033729 (E_RNA) where: Base-Base interactions energy: -374.787 where: short stacking energy: -139.288 Base-Backbone interact. energy: -0.002 local terms energy: -144.244662 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -47.114 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: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -513.588795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.588795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.404501 (E_RNA) where: Base-Base interactions energy: -370.033 where: short stacking energy: -144.634 Base-Backbone interact. energy: -0.478 local terms energy: -143.892992 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.816 (S_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: 334 Temperature: 0.900000 Total energy: -570.921234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.921234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.099195 (E_RNA) where: Base-Base interactions energy: -410.338 where: short stacking energy: -160.751 Base-Backbone interact. energy: -0.065 local terms energy: -160.695679 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -566.272734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.272734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.563716 (E_RNA) where: Base-Base interactions energy: -404.895 where: short stacking energy: -163.550 Base-Backbone interact. energy: 1.030 local terms energy: -162.698211 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -48.737 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: 3, replica: 5 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -557.815381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.815381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.005881 (E_RNA) where: Base-Base interactions energy: -396.340 where: short stacking energy: -157.724 Base-Backbone interact. energy: -0.142 local terms energy: -161.524387 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -48.672 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -547.231343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.231343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.564423 (E_RNA) where: Base-Base interactions energy: -390.286 where: short stacking energy: -148.910 Base-Backbone interact. energy: -0.301 local terms energy: -156.977887 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -538.584731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.584731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.927757 (E_RNA) where: Base-Base interactions energy: -390.054 where: short stacking energy: -149.400 Base-Backbone interact. energy: -0.053 local terms energy: -148.821210 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -45.880 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: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -545.634879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.634879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.588128 (E_RNA) where: Base-Base interactions energy: -398.349 where: short stacking energy: -158.567 Base-Backbone interact. energy: -0.001 local terms energy: -148.238388 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -524.997680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.997680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.836008 (E_RNA) where: Base-Base interactions energy: -379.429 where: short stacking energy: -147.954 Base-Backbone interact. energy: -0.131 local terms energy: -146.276312 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -46.442 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -522.613788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.613788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.934814 (E_RNA) where: Base-Base interactions energy: -385.340 where: short stacking energy: -150.310 Base-Backbone interact. energy: -0.020 local terms energy: -137.574038 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -43.499 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -517.237457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.237457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.454178 (E_RNA) where: Base-Base interactions energy: -375.012 where: short stacking energy: -143.659 Base-Backbone interact. energy: 1.086 local terms energy: -143.528321 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -499.978738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.978738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.334117 (E_RNA) where: Base-Base interactions energy: -372.911 where: short stacking energy: -146.476 Base-Backbone interact. energy: -0.248 local terms energy: -127.174617 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -17.507 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -42.430 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -571.026099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.026099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.269514 (E_RNA) where: Base-Base interactions energy: -410.009 where: short stacking energy: -162.311 Base-Backbone interact. energy: -0.066 local terms energy: -161.194425 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -50.402 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: 2, replica: 5 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -567.945177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.945177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.025207 (E_RNA) where: Base-Base interactions energy: -408.019 where: short stacking energy: -160.077 Base-Backbone interact. energy: -0.091 local terms energy: -159.914716 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -44.711 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: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -556.283332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.283332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.383763 (E_RNA) where: Base-Base interactions energy: -398.198 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.187 local terms energy: -157.998672 where: bonds (distance) C4'-P energy: -31.218 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -46.716 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: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -552.631198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.631198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.865450 (E_RNA) where: Base-Base interactions energy: -401.197 where: short stacking energy: -159.036 Base-Backbone interact. energy: 0.027 local terms energy: -151.695237 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -47.069 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: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -548.369586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.369586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.619822 (E_RNA) where: Base-Base interactions energy: -397.261 where: short stacking energy: -159.518 Base-Backbone interact. energy: 0.197 local terms energy: -151.555586 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -45.275 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: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -531.450394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.450394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.003018 (E_RNA) where: Base-Base interactions energy: -381.549 where: short stacking energy: -145.002 Base-Backbone interact. energy: -0.129 local terms energy: -150.324520 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -47.485 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -531.316232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.316232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.409195 (E_RNA) where: Base-Base interactions energy: -383.024 where: short stacking energy: -149.461 Base-Backbone interact. energy: -0.027 local terms energy: -148.358041 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -514.325316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.325316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.975023 (E_RNA) where: Base-Base interactions energy: -378.853 where: short stacking energy: -147.763 Base-Backbone interact. energy: 0.067 local terms energy: -136.189134 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -511.543429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.543429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.858489 (E_RNA) where: Base-Base interactions energy: -375.015 where: short stacking energy: -144.714 Base-Backbone interact. energy: 1.120 local terms energy: -137.962972 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -47.181 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: 335 Temperature: 1.350000 Total energy: -530.830911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.830911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.217257 (E_RNA) where: Base-Base interactions energy: -383.815 where: short stacking energy: -150.340 Base-Backbone interact. energy: -0.002 local terms energy: -147.401085 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -47.550 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: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -561.388467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.388467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.513284 (E_RNA) where: Base-Base interactions energy: -393.210 where: short stacking energy: -154.969 Base-Backbone interact. energy: 0.470 local terms energy: -168.773546 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -48.385 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -560.637681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.637681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.909108 (E_RNA) where: Base-Base interactions energy: -393.464 where: short stacking energy: -149.559 Base-Backbone interact. energy: -0.955 local terms energy: -166.489773 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -48.305 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: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -557.698946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.698946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.815034 (E_RNA) where: Base-Base interactions energy: -404.784 where: short stacking energy: -160.955 Base-Backbone interact. energy: -0.072 local terms energy: -152.958626 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -46.533 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: 336 Temperature: 1.050000 Total energy: -547.856970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.856970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.005704 (E_RNA) where: Base-Base interactions energy: -395.528 where: short stacking energy: -149.809 Base-Backbone interact. energy: -0.079 local terms energy: -152.399048 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -47.567 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: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -543.255473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.255473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.775143 (E_RNA) where: Base-Base interactions energy: -391.340 where: short stacking energy: -155.573 Base-Backbone interact. energy: -0.210 local terms energy: -152.224511 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -529.860798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.860798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.312258 (E_RNA) where: Base-Base interactions energy: -384.686 where: short stacking energy: -146.888 Base-Backbone interact. energy: -0.095 local terms energy: -145.531788 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -43.796 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: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -537.059448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.059448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.439393 (E_RNA) where: Base-Base interactions energy: -376.584 where: short stacking energy: -150.888 Base-Backbone interact. energy: -0.123 local terms energy: -160.731591 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -48.009 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -532.864260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.864260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.171710 (E_RNA) where: Base-Base interactions energy: -383.442 where: short stacking energy: -153.002 Base-Backbone interact. energy: -0.001 local terms energy: -149.728250 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -46.585 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: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -528.031956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.031956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.457882 (E_RNA) where: Base-Base interactions energy: -384.312 where: short stacking energy: -148.918 Base-Backbone interact. energy: -0.182 local terms energy: -143.964104 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -45.196 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: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -517.471792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.471792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.769443 (E_RNA) where: Base-Base interactions energy: -379.564 where: short stacking energy: -148.131 Base-Backbone interact. energy: -0.002 local terms energy: -138.202996 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -44.997 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -575.568333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.568333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.695979 (E_RNA) where: Base-Base interactions energy: -410.146 where: short stacking energy: -162.475 Base-Backbone interact. energy: -0.307 local terms energy: -165.243349 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -49.152 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: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -559.741642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.741642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.861402 (E_RNA) where: Base-Base interactions energy: -402.134 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.007 local terms energy: -157.721313 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -47.851 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: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -561.266017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.266017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.402559 (E_RNA) where: Base-Base interactions energy: -403.074 where: short stacking energy: -155.814 Base-Backbone interact. energy: -0.091 local terms energy: -158.237747 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -46.966 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: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -548.818571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.818571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.121399 (E_RNA) where: Base-Base interactions energy: -393.018 where: short stacking energy: -148.986 Base-Backbone interact. energy: -0.092 local terms energy: -156.011143 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -25.767 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -542.203490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.203490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.494214 (E_RNA) where: Base-Base interactions energy: -388.262 where: short stacking energy: -149.104 Base-Backbone interact. energy: -0.002 local terms energy: -154.230153 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -27.011 tors. eta vs tors. theta energy: -45.840 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: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -542.128480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.128480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.350060 (E_RNA) where: Base-Base interactions energy: -396.379 where: short stacking energy: -149.184 Base-Backbone interact. energy: -0.226 local terms energy: -145.744519 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -42.653 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: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -526.835329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.835329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.146818 (E_RNA) where: Base-Base interactions energy: -385.987 where: short stacking energy: -154.281 Base-Backbone interact. energy: 0.470 local terms energy: -141.630637 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -45.271 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: 8, replica: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -529.311177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.311177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.693168 (E_RNA) where: Base-Base interactions energy: -385.779 where: short stacking energy: -152.917 Base-Backbone interact. energy: -0.164 local terms energy: -143.749420 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -508.926409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.926409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.228352 (E_RNA) where: Base-Base interactions energy: -379.329 where: short stacking energy: -147.428 Base-Backbone interact. energy: -0.333 local terms energy: -129.566425 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -513.027832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.027832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.341089 (E_RNA) where: Base-Base interactions energy: -380.868 where: short stacking energy: -148.473 Base-Backbone interact. energy: -0.048 local terms energy: -132.424349 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -44.307 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -564.697031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.697031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.921506 (E_RNA) where: Base-Base interactions energy: -406.850 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.006 local terms energy: -158.065070 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -46.712 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: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -564.060031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.060031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.378175 (E_RNA) where: Base-Base interactions energy: -400.072 where: short stacking energy: -155.966 Base-Backbone interact. energy: 0.128 local terms energy: -164.433373 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -555.395403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.395403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.477508 (E_RNA) where: Base-Base interactions energy: -400.021 where: short stacking energy: -160.809 Base-Backbone interact. energy: -0.011 local terms energy: -155.444807 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -47.348 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: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -553.635513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.635513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.945894 (E_RNA) where: Base-Base interactions energy: -401.955 where: short stacking energy: -163.673 Base-Backbone interact. energy: 0.427 local terms energy: -152.417758 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -47.450 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -540.237850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.237850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.323856 (E_RNA) where: Base-Base interactions energy: -386.392 where: short stacking energy: -147.762 Base-Backbone interact. energy: -0.182 local terms energy: -153.749383 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -44.079 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -541.483867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.483867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.717032 (E_RNA) where: Base-Base interactions energy: -384.946 where: short stacking energy: -145.000 Base-Backbone interact. energy: -0.035 local terms energy: -156.736403 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -43.928 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -525.451351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.451351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.672692 (E_RNA) where: Base-Base interactions energy: -380.455 where: short stacking energy: -148.780 Base-Backbone interact. energy: -0.107 local terms energy: -145.111218 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -44.735 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -526.764698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.764698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.011061 (E_RNA) where: Base-Base interactions energy: -384.391 where: short stacking energy: -147.882 Base-Backbone interact. energy: -0.007 local terms energy: -142.613652 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -27.147 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -504.565442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.565442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.977892 (E_RNA) where: Base-Base interactions energy: -367.438 where: short stacking energy: -143.476 Base-Backbone interact. energy: 0.091 local terms energy: -137.630533 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -507.958781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.958781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.141492 (E_RNA) where: Base-Base interactions energy: -369.893 where: short stacking energy: -145.517 Base-Backbone interact. energy: -0.037 local terms energy: -138.211510 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -563.080842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.080842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.171699 (E_RNA) where: Base-Base interactions energy: -404.880 where: short stacking energy: -160.303 Base-Backbone interact. energy: -0.012 local terms energy: -158.279532 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -47.873 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: 9 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -563.918386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.918386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.109778 (E_RNA) where: Base-Base interactions energy: -397.631 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.200 local terms energy: -166.278892 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -45.516 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: 5 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -562.979230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.979230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.133090 (E_RNA) where: Base-Base interactions energy: -401.653 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.005 local terms energy: -161.475693 where: bonds (distance) C4'-P energy: -30.472 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -47.535 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: 4, replica: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -549.049642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.049642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.264529 (E_RNA) where: Base-Base interactions energy: -394.760 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.058 local terms energy: -154.446612 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -45.462 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -539.537453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.537453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.719479 (E_RNA) where: Base-Base interactions energy: -395.507 where: short stacking energy: -158.320 Base-Backbone interact. energy: 0.878 local terms energy: -145.090272 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -47.574 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: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -533.932441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.932441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.031985 (E_RNA) where: Base-Base interactions energy: -391.631 where: short stacking energy: -153.529 Base-Backbone interact. energy: -0.068 local terms energy: -142.333414 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -45.640 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: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -527.992622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.992622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.154371 (E_RNA) where: Base-Base interactions energy: -386.580 where: short stacking energy: -149.968 Base-Backbone interact. energy: -1.138 local terms energy: -140.435784 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -46.096 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: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -514.022775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.022775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.264473 (E_RNA) where: Base-Base interactions energy: -377.449 where: short stacking energy: -148.697 Base-Backbone interact. energy: 0.051 local terms energy: -136.866341 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -511.017023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.017023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.500225 (E_RNA) where: Base-Base interactions energy: -382.025 where: short stacking energy: -148.687 Base-Backbone interact. energy: -0.019 local terms energy: -129.456096 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -41.551 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -503.492475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.492475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.936471 (E_RNA) where: Base-Base interactions energy: -362.508 where: short stacking energy: -140.044 Base-Backbone interact. energy: -0.001 local terms energy: -141.427962 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -49.905 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: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -577.676997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.676997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.853730 (E_RNA) where: Base-Base interactions energy: -415.024 where: short stacking energy: -167.115 Base-Backbone interact. energy: -0.001 local terms energy: -162.828973 where: bonds (distance) C4'-P energy: -27.115 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -51.397 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: 2, replica: 9 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -571.947405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.947405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.141629 (E_RNA) where: Base-Base interactions energy: -409.440 where: short stacking energy: -158.950 Base-Backbone interact. energy: -0.086 local terms energy: -162.615958 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -49.231 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: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -562.310536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.310536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.504597 (E_RNA) where: Base-Base interactions energy: -407.190 where: short stacking energy: -157.100 Base-Backbone interact. energy: 0.476 local terms energy: -155.790503 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -48.493 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: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -547.075386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.075386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.714650 (E_RNA) where: Base-Base interactions energy: -392.182 where: short stacking energy: -152.632 Base-Backbone interact. energy: -0.373 local terms energy: -155.159681 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -48.881 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: 5, replica: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -543.883669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.883669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.194908 (E_RNA) where: Base-Base interactions energy: -390.442 where: short stacking energy: -156.283 Base-Backbone interact. energy: -0.009 local terms energy: -153.743837 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -46.998 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: 7 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -535.961326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.961326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.102758 (E_RNA) where: Base-Base interactions energy: -385.751 where: short stacking energy: -149.501 Base-Backbone interact. energy: -0.527 local terms energy: -149.824000 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -47.384 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: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -521.350164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.350164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.494491 (E_RNA) where: Base-Base interactions energy: -373.419 where: short stacking energy: -141.847 Base-Backbone interact. energy: -0.066 local terms energy: -148.009163 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -48.056 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: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -515.242173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.242173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.692815 (E_RNA) where: Base-Base interactions energy: -373.417 where: short stacking energy: -145.767 Base-Backbone interact. energy: -0.566 local terms energy: -141.709269 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -45.512 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: 9, replica: 6 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -510.127938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.127938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.018343 (E_RNA) where: Base-Base interactions energy: -377.789 where: short stacking energy: -138.863 Base-Backbone interact. energy: -0.016 local terms energy: -133.213786 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: 0.890 (S_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: 340 Temperature: 1.350000 Total energy: -512.805650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.805650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.627115 (E_RNA) where: Base-Base interactions energy: -382.893 where: short stacking energy: -147.682 Base-Backbone interact. energy: -0.469 local terms energy: -130.265233 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -43.100 Dist. restrs. and SS energy: 0.821 (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: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -569.111501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.111501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.244387 (E_RNA) where: Base-Base interactions energy: -415.042 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.092 local terms energy: -154.111215 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -47.362 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: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -560.440365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.440365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.506413 (E_RNA) where: Base-Base interactions energy: -397.712 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.001 local terms energy: -162.793641 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -48.713 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: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -550.440093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.440093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.365527 (E_RNA) where: Base-Base interactions energy: -390.428 where: short stacking energy: -154.441 Base-Backbone interact. energy: -0.105 local terms energy: -160.832844 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -46.239 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -554.539421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.539421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.577562 (E_RNA) where: Base-Base interactions energy: -398.535 where: short stacking energy: -150.524 Base-Backbone interact. energy: -0.069 local terms energy: -155.973233 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -47.040 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: 341 Temperature: 1.100000 Total energy: -548.218424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.218424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.760468 (E_RNA) where: Base-Base interactions energy: -396.505 where: short stacking energy: -153.066 Base-Backbone interact. energy: -0.440 local terms energy: -151.815241 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -46.862 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -528.984827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.984827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.480938 (E_RNA) where: Base-Base interactions energy: -382.102 where: short stacking energy: -149.516 Base-Backbone interact. energy: -0.149 local terms energy: -147.229818 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -528.108496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.108496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.442197 (E_RNA) where: Base-Base interactions energy: -381.462 where: short stacking energy: -140.867 Base-Backbone interact. energy: -0.224 local terms energy: -146.756130 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -531.285923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.285923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.435099 (E_RNA) where: Base-Base interactions energy: -388.288 where: short stacking energy: -152.872 Base-Backbone interact. energy: 1.290 local terms energy: -144.436741 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -519.311761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.311761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.250995 (E_RNA) where: Base-Base interactions energy: -375.311 where: short stacking energy: -151.192 Base-Backbone interact. energy: -0.102 local terms energy: -144.837461 where: bonds (distance) C4'-P energy: -31.235 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -45.686 Dist. restrs. and SS energy: 0.939 (S_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: 341 Temperature: 1.350000 Total energy: -516.071755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.071755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.299488 (E_RNA) where: Base-Base interactions energy: -371.299 where: short stacking energy: -147.420 Base-Backbone interact. energy: -0.039 local terms energy: -144.961457 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -571.035832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.035832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.272664 (E_RNA) where: Base-Base interactions energy: -411.769 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.144 local terms energy: -159.360288 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -47.065 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: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -556.850259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.850259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.214157 (E_RNA) where: Base-Base interactions energy: -399.408 where: short stacking energy: -148.209 Base-Backbone interact. energy: -0.287 local terms energy: -157.519239 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -561.048478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.048478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.464031 (E_RNA) where: Base-Base interactions energy: -407.113 where: short stacking energy: -161.158 Base-Backbone interact. energy: -0.068 local terms energy: -154.283162 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -557.489362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.489362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.873794 (E_RNA) where: Base-Base interactions energy: -399.333 where: short stacking energy: -154.325 Base-Backbone interact. energy: -0.063 local terms energy: -158.477782 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -34.773 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -49.011 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: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -549.980844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.980844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.217481 (E_RNA) where: Base-Base interactions energy: -394.696 where: short stacking energy: -155.921 Base-Backbone interact. energy: -0.649 local terms energy: -154.873104 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -49.669 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: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -534.161959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.161959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.219371 (E_RNA) where: Base-Base interactions energy: -383.184 where: short stacking energy: -148.674 Base-Backbone interact. energy: -0.039 local terms energy: -150.996773 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -46.804 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: 6 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -527.472385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.472385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.038756 (E_RNA) where: Base-Base interactions energy: -379.222 where: short stacking energy: -147.991 Base-Backbone interact. energy: -0.074 local terms energy: -148.742653 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -49.027 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -515.536185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.536185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.842855 (E_RNA) where: Base-Base interactions energy: -371.661 where: short stacking energy: -138.797 Base-Backbone interact. energy: -0.353 local terms energy: -143.828572 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -43.431 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: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -515.294717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.294717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.646001 (E_RNA) where: Base-Base interactions energy: -365.253 where: short stacking energy: -148.733 Base-Backbone interact. energy: -0.065 local terms energy: -150.328081 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -526.548362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.548362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.858257 (E_RNA) where: Base-Base interactions energy: -383.397 where: short stacking energy: -148.441 Base-Backbone interact. energy: -0.550 local terms energy: -142.910860 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -568.784327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.784327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.989298 (E_RNA) where: Base-Base interactions energy: -405.916 where: short stacking energy: -159.689 Base-Backbone interact. energy: -0.005 local terms energy: -163.068244 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -562.215252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.215252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.305648 (E_RNA) where: Base-Base interactions energy: -404.883 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.019 local terms energy: -157.404540 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -47.459 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: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -558.156027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.156027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.266622 (E_RNA) where: Base-Base interactions energy: -401.518 where: short stacking energy: -157.777 Base-Backbone interact. energy: -0.294 local terms energy: -156.454746 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -542.497855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.497855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.723184 (E_RNA) where: Base-Base interactions energy: -391.936 where: short stacking energy: -149.210 Base-Backbone interact. energy: -0.369 local terms energy: -150.418032 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -44.195 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: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -536.033336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.033336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.156769 (E_RNA) where: Base-Base interactions energy: -388.244 where: short stacking energy: -151.386 Base-Backbone interact. energy: 0.327 local terms energy: -148.239411 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -48.488 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: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -530.591967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.591967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.133611 (E_RNA) where: Base-Base interactions energy: -380.217 where: short stacking energy: -149.427 Base-Backbone interact. energy: -0.026 local terms energy: -150.890609 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -28.662 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -542.226319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.226319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.474663 (E_RNA) where: Base-Base interactions energy: -392.485 where: short stacking energy: -155.319 Base-Backbone interact. energy: -0.050 local terms energy: -149.939642 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -524.290570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.290570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.796384 (E_RNA) where: Base-Base interactions energy: -381.589 where: short stacking energy: -149.209 Base-Backbone interact. energy: -0.069 local terms energy: -143.138824 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -516.993747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.993747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.732943 (E_RNA) where: Base-Base interactions energy: -387.338 where: short stacking energy: -152.648 Base-Backbone interact. energy: -0.589 local terms energy: -129.805835 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -503.587380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.587380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.282700 (E_RNA) where: Base-Base interactions energy: -377.158 where: short stacking energy: -145.782 Base-Backbone interact. energy: -0.088 local terms energy: -127.036522 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.695 (S_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: 344 Temperature: 0.900000 Total energy: -562.818445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.818445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.150859 (E_RNA) where: Base-Base interactions energy: -396.560 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.087 local terms energy: -166.503671 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -46.822 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: 2, replica: 5 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -562.885115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.885115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.069231 (E_RNA) where: Base-Base interactions energy: -399.467 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.892 local terms energy: -162.709858 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -46.573 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: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -549.898953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.898953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.179901 (E_RNA) where: Base-Base interactions energy: -398.243 where: short stacking energy: -157.893 Base-Backbone interact. energy: -0.100 local terms energy: -151.836977 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -50.001 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: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -547.427761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.427761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.563062 (E_RNA) where: Base-Base interactions energy: -388.492 where: short stacking energy: -151.735 Base-Backbone interact. energy: -0.276 local terms energy: -158.794876 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -542.784489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.784489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.183760 (E_RNA) where: Base-Base interactions energy: -389.899 where: short stacking energy: -143.880 Base-Backbone interact. energy: -0.004 local terms energy: -153.280541 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -46.921 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: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -537.149172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.149172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.455983 (E_RNA) where: Base-Base interactions energy: -382.080 where: short stacking energy: -154.910 Base-Backbone interact. energy: -0.065 local terms energy: -155.310934 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.472 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: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -521.466398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.466398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.797157 (E_RNA) where: Base-Base interactions energy: -387.303 where: short stacking energy: -145.342 Base-Backbone interact. energy: 0.476 local terms energy: -134.970194 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -42.595 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: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -536.173608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.173608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.307496 (E_RNA) where: Base-Base interactions energy: -389.155 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.049 local terms energy: -147.104069 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -43.464 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: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -515.591535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.591535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.083685 (E_RNA) where: Base-Base interactions energy: -366.793 where: short stacking energy: -141.181 Base-Backbone interact. energy: -0.497 local terms energy: -148.794180 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -509.390466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.390466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.569141 (E_RNA) where: Base-Base interactions energy: -377.107 where: short stacking energy: -143.074 Base-Backbone interact. energy: -0.100 local terms energy: -132.361448 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -42.712 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: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -571.953294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.953294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.988577 (E_RNA) where: Base-Base interactions energy: -411.909 where: short stacking energy: -160.978 Base-Backbone interact. energy: -0.406 local terms energy: -159.673296 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -47.652 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: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -562.598252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.598252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.717530 (E_RNA) where: Base-Base interactions energy: -408.107 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.045 local terms energy: -154.565418 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -45.768 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: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -556.809438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.809438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.098106 (E_RNA) where: Base-Base interactions energy: -394.397 where: short stacking energy: -155.504 Base-Backbone interact. energy: -0.045 local terms energy: -162.656314 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: -49.745 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: 4, replica: 9 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -548.672826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.672826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.976787 (E_RNA) where: Base-Base interactions energy: -402.516 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.037 local terms energy: -146.423842 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -46.972 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: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -547.258765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.258765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.527761 (E_RNA) where: Base-Base interactions energy: -391.932 where: short stacking energy: -156.558 Base-Backbone interact. energy: -0.092 local terms energy: -155.504524 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -49.536 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: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -541.349966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.349966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.624905 (E_RNA) where: Base-Base interactions energy: -386.160 where: short stacking energy: -147.993 Base-Backbone interact. energy: -0.005 local terms energy: -155.459670 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -49.663 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: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -520.487135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.487135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.597931 (E_RNA) where: Base-Base interactions energy: -385.345 where: short stacking energy: -149.807 Base-Backbone interact. energy: -0.165 local terms energy: -135.087678 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -47.104 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: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -516.801631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.801631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.943754 (E_RNA) where: Base-Base interactions energy: -365.597 where: short stacking energy: -151.178 Base-Backbone interact. energy: -0.413 local terms energy: -150.933818 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -46.785 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: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -510.272040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.272040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.910568 (E_RNA) where: Base-Base interactions energy: -371.121 where: short stacking energy: -141.454 Base-Backbone interact. energy: -0.263 local terms energy: -139.526744 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -43.915 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: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -510.662881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.662881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.053829 (E_RNA) where: Base-Base interactions energy: -371.125 where: short stacking energy: -144.802 Base-Backbone interact. energy: -0.361 local terms energy: -139.566977 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -46.923 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: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -570.933220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.933220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.192642 (E_RNA) where: Base-Base interactions energy: -409.876 where: short stacking energy: -165.759 Base-Backbone interact. energy: -0.109 local terms energy: -161.207550 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -49.845 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -559.650905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.650905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.854249 (E_RNA) where: Base-Base interactions energy: -406.655 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.177 local terms energy: -153.021846 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -552.580487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.580487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.127493 (E_RNA) where: Base-Base interactions energy: -396.499 where: short stacking energy: -158.903 Base-Backbone interact. energy: -0.242 local terms energy: -156.385986 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -558.522201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.522201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.713821 (E_RNA) where: Base-Base interactions energy: -407.113 where: short stacking energy: -163.743 Base-Backbone interact. energy: -0.008 local terms energy: -151.592762 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -46.554 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: 7 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -545.510610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.510610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.680562 (E_RNA) where: Base-Base interactions energy: -400.249 where: short stacking energy: -159.591 Base-Backbone interact. energy: -0.157 local terms energy: -145.274521 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -46.673 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: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -531.336085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.336085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.596888 (E_RNA) where: Base-Base interactions energy: -382.497 where: short stacking energy: -147.914 Base-Backbone interact. energy: -0.061 local terms energy: -149.038877 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -528.171296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.171296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.353959 (E_RNA) where: Base-Base interactions energy: -379.333 where: short stacking energy: -144.609 Base-Backbone interact. energy: -0.069 local terms energy: -148.951777 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -46.280 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: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -519.091950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.091950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.622990 (E_RNA) where: Base-Base interactions energy: -379.597 where: short stacking energy: -151.690 Base-Backbone interact. energy: -0.002 local terms energy: -140.023548 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -45.265 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -511.289324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.289324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.710545 (E_RNA) where: Base-Base interactions energy: -372.953 where: short stacking energy: -148.340 Base-Backbone interact. energy: -0.013 local terms energy: -138.744429 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -509.386611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.386611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.767499 (E_RNA) where: Base-Base interactions energy: -385.934 where: short stacking energy: -148.221 Base-Backbone interact. energy: 0.664 local terms energy: -124.497454 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -568.816315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.816315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.013592 (E_RNA) where: Base-Base interactions energy: -411.324 where: short stacking energy: -161.747 Base-Backbone interact. energy: -0.280 local terms energy: -157.409576 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -44.487 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -564.942794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.942794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.139416 (E_RNA) where: Base-Base interactions energy: -391.953 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.239 local terms energy: -172.947015 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -36.292 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -51.660 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: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -553.199182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.199182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.355449 (E_RNA) where: Base-Base interactions energy: -400.778 where: short stacking energy: -155.776 Base-Backbone interact. energy: -0.013 local terms energy: -152.564549 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -48.142 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: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -552.959866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.959866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.178165 (E_RNA) where: Base-Base interactions energy: -395.999 where: short stacking energy: -156.042 Base-Backbone interact. energy: -0.148 local terms energy: -157.030933 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -539.043314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.043314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.345625 (E_RNA) where: Base-Base interactions energy: -398.489 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.003 local terms energy: -140.854184 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -540.326258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.326258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.792930 (E_RNA) where: Base-Base interactions energy: -385.074 where: short stacking energy: -152.078 Base-Backbone interact. energy: 2.446 local terms energy: -158.165114 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -48.130 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: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -529.294082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.294082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.668634 (E_RNA) where: Base-Base interactions energy: -384.434 where: short stacking energy: -151.343 Base-Backbone interact. energy: -0.083 local terms energy: -145.151777 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -44.190 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -514.500151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.500151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.889248 (E_RNA) where: Base-Base interactions energy: -376.400 where: short stacking energy: -145.303 Base-Backbone interact. energy: -0.099 local terms energy: -138.390968 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -44.103 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: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -515.203820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.203820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.478815 (E_RNA) where: Base-Base interactions energy: -366.092 where: short stacking energy: -145.662 Base-Backbone interact. energy: -0.166 local terms energy: -149.219939 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -45.045 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: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -511.760397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.760397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.052404 (E_RNA) where: Base-Base interactions energy: -370.443 where: short stacking energy: -143.959 Base-Backbone interact. energy: -0.315 local terms energy: -141.293761 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -45.027 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: 1, replica: 8 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -584.249050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.249050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.352143 (E_RNA) where: Base-Base interactions energy: -410.872 where: short stacking energy: -162.188 Base-Backbone interact. energy: -0.029 local terms energy: -173.451742 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -25.751 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -570.502737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.502737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.731948 (E_RNA) where: Base-Base interactions energy: -416.340 where: short stacking energy: -160.468 Base-Backbone interact. energy: -0.009 local terms energy: -154.382848 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -45.341 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: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -552.819358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.819358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.866150 (E_RNA) where: Base-Base interactions energy: -397.511 where: short stacking energy: -152.134 Base-Backbone interact. energy: -0.034 local terms energy: -155.321033 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -25.824 tors. eta vs tors. theta energy: -46.664 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: 348 Temperature: 1.050000 Total energy: -547.831601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.831601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.966609 (E_RNA) where: Base-Base interactions energy: -396.001 where: short stacking energy: -150.356 Base-Backbone interact. energy: -0.604 local terms energy: -151.361441 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -546.933517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.933517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.165427 (E_RNA) where: Base-Base interactions energy: -385.898 where: short stacking energy: -148.295 Base-Backbone interact. energy: -0.476 local terms energy: -160.791566 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -34.069 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -44.389 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -549.491281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.491281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.719254 (E_RNA) where: Base-Base interactions energy: -385.091 where: short stacking energy: -149.195 Base-Backbone interact. energy: -0.288 local terms energy: -164.340100 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -47.537 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: 10 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -526.590361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.590361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.856870 (E_RNA) where: Base-Base interactions energy: -372.927 where: short stacking energy: -151.606 Base-Backbone interact. energy: -0.029 local terms energy: -153.900229 where: bonds (distance) C4'-P energy: -32.900 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -524.796925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.796925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.002201 (E_RNA) where: Base-Base interactions energy: -379.178 where: short stacking energy: -150.171 Base-Backbone interact. energy: -0.362 local terms energy: -145.461870 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -47.630 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: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -525.287664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.287664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.944677 (E_RNA) where: Base-Base interactions energy: -385.073 where: short stacking energy: -149.830 Base-Backbone interact. energy: -0.019 local terms energy: -140.852972 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -45.199 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -521.236349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.236349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.612405 (E_RNA) where: Base-Base interactions energy: -378.617 where: short stacking energy: -143.701 Base-Backbone interact. energy: -0.026 local terms energy: -142.968648 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -45.036 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -566.559101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.559101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.128946 (E_RNA) where: Base-Base interactions energy: -409.088 where: short stacking energy: -165.279 Base-Backbone interact. energy: -0.414 local terms energy: -157.627562 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -51.871 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: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -574.117396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.117396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.156330 (E_RNA) where: Base-Base interactions energy: -416.757 where: short stacking energy: -165.521 Base-Backbone interact. energy: -0.158 local terms energy: -157.241390 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -43.909 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: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -561.443550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.443550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.682165 (E_RNA) where: Base-Base interactions energy: -398.888 where: short stacking energy: -159.399 Base-Backbone interact. energy: -0.017 local terms energy: -162.777068 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -48.287 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: 4, replica: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -547.106106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.106106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.523858 (E_RNA) where: Base-Base interactions energy: -396.964 where: short stacking energy: -151.669 Base-Backbone interact. energy: -0.120 local terms energy: -150.440397 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -48.163 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -546.211437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.211437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.393542 (E_RNA) where: Base-Base interactions energy: -391.637 where: short stacking energy: -152.016 Base-Backbone interact. energy: -0.044 local terms energy: -154.711694 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -47.187 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: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -522.906888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.906888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.316441 (E_RNA) where: Base-Base interactions energy: -371.255 where: short stacking energy: -142.743 Base-Backbone interact. energy: -0.137 local terms energy: -151.924768 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -45.199 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: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -527.265526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.265526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.694901 (E_RNA) where: Base-Base interactions energy: -376.972 where: short stacking energy: -145.914 Base-Backbone interact. energy: -0.013 local terms energy: -150.710038 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -523.903336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.903336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.141181 (E_RNA) where: Base-Base interactions energy: -378.633 where: short stacking energy: -135.203 Base-Backbone interact. energy: -0.260 local terms energy: -145.247922 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -44.631 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: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -525.043622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.043622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.291869 (E_RNA) where: Base-Base interactions energy: -382.534 where: short stacking energy: -151.821 Base-Backbone interact. energy: -0.431 local terms energy: -142.326447 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -46.182 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: 10, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -509.037555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.037555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.457469 (E_RNA) where: Base-Base interactions energy: -367.115 where: short stacking energy: -147.165 Base-Backbone interact. energy: -0.040 local terms energy: -142.302539 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -46.779 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: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -573.996668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.996668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.419637 (E_RNA) where: Base-Base interactions energy: -411.372 where: short stacking energy: -163.859 Base-Backbone interact. energy: -0.298 local terms energy: -162.748997 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -46.971 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: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -562.408631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.408631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.514600 (E_RNA) where: Base-Base interactions energy: -407.017 where: short stacking energy: -156.379 Base-Backbone interact. energy: -0.038 local terms energy: -155.459428 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -50.147 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: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -560.019892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.019892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.285430 (E_RNA) where: Base-Base interactions energy: -403.889 where: short stacking energy: -153.357 Base-Backbone interact. energy: 0.610 local terms energy: -157.006017 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -47.543 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: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -546.986235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.986235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.530179 (E_RNA) where: Base-Base interactions energy: -387.117 where: short stacking energy: -153.970 Base-Backbone interact. energy: -0.075 local terms energy: -160.338116 where: bonds (distance) C4'-P energy: -31.373 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -43.995 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -540.989760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.989760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.495149 (E_RNA) where: Base-Base interactions energy: -386.301 where: short stacking energy: -152.045 Base-Backbone interact. energy: -0.094 local terms energy: -155.099925 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -50.515 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: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -545.796933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.796933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.982320 (E_RNA) where: Base-Base interactions energy: -389.896 where: short stacking energy: -158.421 Base-Backbone interact. energy: -0.423 local terms energy: -155.663082 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -36.634 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -534.236646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.236646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.754677 (E_RNA) where: Base-Base interactions energy: -387.994 where: short stacking energy: -148.200 Base-Backbone interact. energy: -0.103 local terms energy: -146.657720 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -45.324 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: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -525.132579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.132579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.600970 (E_RNA) where: Base-Base interactions energy: -384.861 where: short stacking energy: -145.347 Base-Backbone interact. energy: 0.034 local terms energy: -140.774417 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -47.036 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -508.869474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.869474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.918104 (E_RNA) where: Base-Base interactions energy: -372.105 where: short stacking energy: -138.338 Base-Backbone interact. energy: -0.088 local terms energy: -137.725350 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 1.049 (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: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -512.865960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.865960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.441115 (E_RNA) where: Base-Base interactions energy: -370.793 where: short stacking energy: -148.103 Base-Backbone interact. energy: -0.880 local terms energy: -141.768210 where: bonds (distance) C4'-P energy: -21.504 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -571.758261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.758261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.820072 (E_RNA) where: Base-Base interactions energy: -407.186 where: short stacking energy: -165.112 Base-Backbone interact. energy: -0.117 local terms energy: -164.516432 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -32.981 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -49.096 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -568.102425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.102425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.241092 (E_RNA) where: Base-Base interactions energy: -403.478 where: short stacking energy: -158.998 Base-Backbone interact. energy: 1.031 local terms energy: -165.794369 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -35.740 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -558.270107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.270107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.047166 (E_RNA) where: Base-Base interactions energy: -406.968 where: short stacking energy: -158.324 Base-Backbone interact. energy: -0.004 local terms energy: -152.075107 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.777 (S_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: 351 Temperature: 1.050000 Total energy: -552.112872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.112872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.155385 (E_RNA) where: Base-Base interactions energy: -390.953 where: short stacking energy: -148.449 Base-Backbone interact. energy: -0.042 local terms energy: -161.160899 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -47.984 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: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -540.391572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.391572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.763447 (E_RNA) where: Base-Base interactions energy: -387.714 where: short stacking energy: -152.544 Base-Backbone interact. energy: -0.089 local terms energy: -152.960751 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -21.484 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -48.805 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -533.335538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.335538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.623863 (E_RNA) where: Base-Base interactions energy: -386.273 where: short stacking energy: -154.028 Base-Backbone interact. energy: -0.971 local terms energy: -146.379816 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -46.651 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: 351 Temperature: 1.200000 Total energy: -524.215032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.215032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.651970 (E_RNA) where: Base-Base interactions energy: -375.531 where: short stacking energy: -148.770 Base-Backbone interact. energy: -0.051 local terms energy: -149.069900 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -528.207017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.207017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.453650 (E_RNA) where: Base-Base interactions energy: -380.796 where: short stacking energy: -148.606 Base-Backbone interact. energy: -0.057 local terms energy: -147.600793 where: bonds (distance) C4'-P energy: -30.067 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -45.871 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: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -512.379210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.379210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.563218 (E_RNA) where: Base-Base interactions energy: -373.158 where: short stacking energy: -147.122 Base-Backbone interact. energy: -0.016 local terms energy: -139.389439 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -507.886585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.886585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.579730 (E_RNA) where: Base-Base interactions energy: -373.072 where: short stacking energy: -148.041 Base-Backbone interact. energy: -0.013 local terms energy: -135.494498 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -581.654927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.654927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.773651 (E_RNA) where: Base-Base interactions energy: -421.004 where: short stacking energy: -167.691 Base-Backbone interact. energy: -0.076 local terms energy: -160.693074 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -49.029 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -567.483912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.483912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.587623 (E_RNA) where: Base-Base interactions energy: -399.580 where: short stacking energy: -158.652 Base-Backbone interact. energy: -0.036 local terms energy: -167.971676 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -47.462 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: 352 Temperature: 1.000000 Total energy: -555.074090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.074090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.259006 (E_RNA) where: Base-Base interactions energy: -394.896 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.127 local terms energy: -160.236007 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -33.782 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -47.060 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -550.581712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.581712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.833303 (E_RNA) where: Base-Base interactions energy: -402.466 where: short stacking energy: -154.120 Base-Backbone interact. energy: -0.213 local terms energy: -148.154064 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -18.934 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: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -538.791510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.791510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.921126 (E_RNA) where: Base-Base interactions energy: -391.309 where: short stacking energy: -154.186 Base-Backbone interact. energy: -0.581 local terms energy: -147.031229 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -48.363 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: 352 Temperature: 1.150000 Total energy: -534.727200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.727200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.019638 (E_RNA) where: Base-Base interactions energy: -389.597 where: short stacking energy: -150.429 Base-Backbone interact. energy: -0.193 local terms energy: -145.229449 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -44.836 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: 7, replica: 10 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -527.813600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.813600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.134285 (E_RNA) where: Base-Base interactions energy: -376.735 where: short stacking energy: -143.253 Base-Backbone interact. energy: -0.189 local terms energy: -151.210601 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -44.998 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: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -516.127897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.127897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.541507 (E_RNA) where: Base-Base interactions energy: -370.430 where: short stacking energy: -141.769 Base-Backbone interact. energy: -0.044 local terms energy: -146.067510 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -43.633 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: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -511.658504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.658504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.572830 (E_RNA) where: Base-Base interactions energy: -372.799 where: short stacking energy: -148.208 Base-Backbone interact. energy: -0.367 local terms energy: -139.405926 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.914 (S_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: 352 Temperature: 1.350000 Total energy: -506.712557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.712557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.098880 (E_RNA) where: Base-Base interactions energy: -371.892 where: short stacking energy: -144.518 Base-Backbone interact. energy: 0.112 local terms energy: -135.318886 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -43.579 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: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -577.472664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.472664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.582873 (E_RNA) where: Base-Base interactions energy: -411.843 where: short stacking energy: -163.123 Base-Backbone interact. energy: 0.483 local terms energy: -166.223040 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -33.238 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -50.028 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -567.299535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.299535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.423437 (E_RNA) where: Base-Base interactions energy: -410.623 where: short stacking energy: -156.930 Base-Backbone interact. energy: -0.197 local terms energy: -156.603217 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -49.307 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: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -561.188269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.188269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.649636 (E_RNA) where: Base-Base interactions energy: -402.750 where: short stacking energy: -157.813 Base-Backbone interact. energy: -0.067 local terms energy: -158.832403 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -541.948281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.948281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.418723 (E_RNA) where: Base-Base interactions energy: -395.553 where: short stacking energy: -148.483 Base-Backbone interact. energy: 0.759 local terms energy: -147.625046 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -28.215 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -42.999 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: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -547.942349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.942349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.312863 (E_RNA) where: Base-Base interactions energy: -399.657 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.046 local terms energy: -148.609767 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -50.275 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: 6, replica: 10 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -547.194471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.194471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.440703 (E_RNA) where: Base-Base interactions energy: -396.802 where: short stacking energy: -152.623 Base-Backbone interact. energy: -0.241 local terms energy: -150.396895 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -47.204 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: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -525.858151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.858151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.306384 (E_RNA) where: Base-Base interactions energy: -381.119 where: short stacking energy: -141.791 Base-Backbone interact. energy: -0.554 local terms energy: -144.633545 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -45.935 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: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -530.910265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.910265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.444568 (E_RNA) where: Base-Base interactions energy: -384.033 where: short stacking energy: -153.658 Base-Backbone interact. energy: -0.003 local terms energy: -147.408637 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -528.556376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.556376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.716106 (E_RNA) where: Base-Base interactions energy: -383.179 where: short stacking energy: -139.884 Base-Backbone interact. energy: 1.178 local terms energy: -146.714587 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -44.197 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: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -523.583201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.583201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.210836 (E_RNA) where: Base-Base interactions energy: -369.977 where: short stacking energy: -139.676 Base-Backbone interact. energy: -0.345 local terms energy: -153.889089 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -48.871 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -568.816701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.816701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.336114 (E_RNA) where: Base-Base interactions energy: -395.971 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.369 local terms energy: -172.996026 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -33.240 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -559.834949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.834949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.976686 (E_RNA) where: Base-Base interactions energy: -397.327 where: short stacking energy: -154.625 Base-Backbone interact. energy: -0.504 local terms energy: -162.145085 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -559.064944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.064944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.308338 (E_RNA) where: Base-Base interactions energy: -400.173 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.001 local terms energy: -159.133855 where: bonds (distance) C4'-P energy: -32.089 bonds (distance) P-C4' energy: -25.907 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -46.483 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: 4, replica: 5 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -548.193526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.193526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.483060 (E_RNA) where: Base-Base interactions energy: -397.646 where: short stacking energy: -155.355 Base-Backbone interact. energy: -0.157 local terms energy: -150.680178 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -548.161388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.161388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.964298 (E_RNA) where: Base-Base interactions energy: -391.059 where: short stacking energy: -152.791 Base-Backbone interact. energy: -0.107 local terms energy: -157.797965 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -532.914175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.914175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.374904 (E_RNA) where: Base-Base interactions energy: -392.106 where: short stacking energy: -153.005 Base-Backbone interact. energy: -0.028 local terms energy: -141.240685 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -538.497452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.497452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.882858 (E_RNA) where: Base-Base interactions energy: -388.361 where: short stacking energy: -150.357 Base-Backbone interact. energy: -0.776 local terms energy: -149.746118 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -45.680 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: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -528.114743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.114743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.356942 (E_RNA) where: Base-Base interactions energy: -380.956 where: short stacking energy: -146.929 Base-Backbone interact. energy: -0.126 local terms energy: -147.274520 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -512.289316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.289316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.787121 (E_RNA) where: Base-Base interactions energy: -362.166 where: short stacking energy: -135.790 Base-Backbone interact. energy: -0.176 local terms energy: -150.444874 where: bonds (distance) C4'-P energy: -28.081 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -45.095 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: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -508.882092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.882092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.246504 (E_RNA) where: Base-Base interactions energy: -374.168 where: short stacking energy: -141.604 Base-Backbone interact. energy: -0.342 local terms energy: -134.736644 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -43.004 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -568.734367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.734367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.860781 (E_RNA) where: Base-Base interactions energy: -403.173 where: short stacking energy: -158.218 Base-Backbone interact. energy: -0.391 local terms energy: -165.297530 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -47.380 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: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -562.433464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.433464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.503141 (E_RNA) where: Base-Base interactions energy: -406.451 where: short stacking energy: -162.504 Base-Backbone interact. energy: -0.013 local terms energy: -156.039338 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -554.610831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.610831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.707747 (E_RNA) where: Base-Base interactions energy: -401.408 where: short stacking energy: -157.156 Base-Backbone interact. energy: -0.422 local terms energy: -152.877870 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -49.953 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: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -547.842117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.842117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.244884 (E_RNA) where: Base-Base interactions energy: -397.623 where: short stacking energy: -155.328 Base-Backbone interact. energy: -0.050 local terms energy: -150.571402 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -47.691 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: 5, replica: 5 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -540.285798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.285798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.446522 (E_RNA) where: Base-Base interactions energy: -382.948 where: short stacking energy: -143.251 Base-Backbone interact. energy: -0.034 local terms energy: -157.464166 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -46.570 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: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -538.509206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.509206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.968218 (E_RNA) where: Base-Base interactions energy: -389.296 where: short stacking energy: -148.379 Base-Backbone interact. energy: -0.043 local terms energy: -149.629521 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -49.047 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: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -523.326853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.326853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.919331 (E_RNA) where: Base-Base interactions energy: -386.646 where: short stacking energy: -149.321 Base-Backbone interact. energy: -0.152 local terms energy: -137.121462 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -44.724 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: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -526.199972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.199972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.288175 (E_RNA) where: Base-Base interactions energy: -383.617 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.690 local terms energy: -141.981592 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -45.010 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: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -530.005990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.005990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.182271 (E_RNA) where: Base-Base interactions energy: -390.040 where: short stacking energy: -150.694 Base-Backbone interact. energy: -0.028 local terms energy: -140.113557 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -45.054 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: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -507.125129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.125129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.423857 (E_RNA) where: Base-Base interactions energy: -377.030 where: short stacking energy: -149.815 Base-Backbone interact. energy: 1.673 local terms energy: -132.066442 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -568.740103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.740103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.830944 (E_RNA) where: Base-Base interactions energy: -409.515 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.094 local terms energy: -159.222399 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -48.279 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: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -571.308241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.308241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.570949 (E_RNA) where: Base-Base interactions energy: -412.571 where: short stacking energy: -155.735 Base-Backbone interact. energy: -0.439 local terms energy: -158.560463 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -48.520 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: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -557.330592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.330592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.669507 (E_RNA) where: Base-Base interactions energy: -401.237 where: short stacking energy: -158.711 Base-Backbone interact. energy: -0.046 local terms energy: -156.386683 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -49.964 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: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -545.196332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.196332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.410569 (E_RNA) where: Base-Base interactions energy: -396.086 where: short stacking energy: -155.492 Base-Backbone interact. energy: -0.141 local terms energy: -149.183735 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -45.869 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: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -550.675250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.675250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.029632 (E_RNA) where: Base-Base interactions energy: -399.245 where: short stacking energy: -151.849 Base-Backbone interact. energy: -0.012 local terms energy: -151.772791 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -46.418 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: 6, replica: 5 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -541.642736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.642736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.076470 (E_RNA) where: Base-Base interactions energy: -401.136 where: short stacking energy: -153.297 Base-Backbone interact. energy: -0.006 local terms energy: -140.934446 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -49.280 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: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -531.550823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.550823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.789319 (E_RNA) where: Base-Base interactions energy: -381.593 where: short stacking energy: -146.716 Base-Backbone interact. energy: -0.327 local terms energy: -149.868760 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -44.446 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: 356 Temperature: 1.250000 Total energy: -540.905576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.905576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.266953 (E_RNA) where: Base-Base interactions energy: -385.957 where: short stacking energy: -147.803 Base-Backbone interact. energy: -0.032 local terms energy: -155.278394 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -524.409371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.409371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.912137 (E_RNA) where: Base-Base interactions energy: -384.714 where: short stacking energy: -153.161 Base-Backbone interact. energy: 1.160 local terms energy: -141.358465 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -517.816864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.816864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.528424 (E_RNA) where: Base-Base interactions energy: -384.423 where: short stacking energy: -152.993 Base-Backbone interact. energy: -0.088 local terms energy: -134.017248 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -569.495619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.495619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.866226 (E_RNA) where: Base-Base interactions energy: -403.988 where: short stacking energy: -161.090 Base-Backbone interact. energy: -0.364 local terms energy: -165.514296 where: bonds (distance) C4'-P energy: -28.766 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -49.176 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: 2, replica: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -571.311024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.311024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.483022 (E_RNA) where: Base-Base interactions energy: -414.394 where: short stacking energy: -157.994 Base-Backbone interact. energy: -0.148 local terms energy: -156.941379 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -44.419 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: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -554.004462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.004462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.261553 (E_RNA) where: Base-Base interactions energy: -396.009 where: short stacking energy: -152.976 Base-Backbone interact. energy: -0.004 local terms energy: -158.249315 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -559.113836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.113836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.414541 (E_RNA) where: Base-Base interactions energy: -396.900 where: short stacking energy: -154.950 Base-Backbone interact. energy: 0.768 local terms energy: -163.281755 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -25.747 tors. eta vs tors. theta energy: -50.309 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: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -545.541927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.541927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.679432 (E_RNA) where: Base-Base interactions energy: -392.608 where: short stacking energy: -147.705 Base-Backbone interact. energy: -0.033 local terms energy: -153.037953 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -527.442522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.442522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.785900 (E_RNA) where: Base-Base interactions energy: -389.825 where: short stacking energy: -151.351 Base-Backbone interact. energy: 0.187 local terms energy: -138.147809 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -42.137 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: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -522.370516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.370516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.940483 (E_RNA) where: Base-Base interactions energy: -376.816 where: short stacking energy: -148.253 Base-Backbone interact. energy: -0.147 local terms energy: -145.977959 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -48.517 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: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -528.500261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.500261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.989515 (E_RNA) where: Base-Base interactions energy: -384.201 where: short stacking energy: -152.898 Base-Backbone interact. energy: -0.088 local terms energy: -144.701124 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -528.579413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.579413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.980644 (E_RNA) where: Base-Base interactions energy: -382.716 where: short stacking energy: -153.196 Base-Backbone interact. energy: -0.010 local terms energy: -146.254720 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -511.545274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.545274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.119239 (E_RNA) where: Base-Base interactions energy: -364.527 where: short stacking energy: -148.276 Base-Backbone interact. energy: -1.161 local terms energy: -146.430795 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -571.498788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.498788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.568549 (E_RNA) where: Base-Base interactions energy: -402.372 where: short stacking energy: -155.721 Base-Backbone interact. energy: -0.003 local terms energy: -169.193296 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -47.980 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: 358 Temperature: 0.950000 Total energy: -552.042557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.042557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.320861 (E_RNA) where: Base-Base interactions energy: -399.759 where: short stacking energy: -158.952 Base-Backbone interact. energy: -0.068 local terms energy: -152.493144 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -47.263 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: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -566.681341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.681341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.809883 (E_RNA) where: Base-Base interactions energy: -405.223 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.165 local terms energy: -161.421087 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -47.234 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: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -555.722177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.722177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.123145 (E_RNA) where: Base-Base interactions energy: -400.703 where: short stacking energy: -156.964 Base-Backbone interact. energy: 1.526 local terms energy: -156.946034 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -49.208 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: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -536.479572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.479572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.838289 (E_RNA) where: Base-Base interactions energy: -398.699 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.073 local terms energy: -138.065934 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -49.210 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: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -538.269057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.269057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.495701 (E_RNA) where: Base-Base interactions energy: -401.135 where: short stacking energy: -161.494 Base-Backbone interact. energy: 0.335 local terms energy: -137.695829 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -525.208165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.208165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.022406 (E_RNA) where: Base-Base interactions energy: -390.187 where: short stacking energy: -152.170 Base-Backbone interact. energy: -0.030 local terms energy: -135.805189 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -45.312 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -530.702391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.702391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.953192 (E_RNA) where: Base-Base interactions energy: -379.387 where: short stacking energy: -141.092 Base-Backbone interact. energy: -0.018 local terms energy: -151.548350 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -47.071 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: 358 Temperature: 1.300000 Total energy: -518.101362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.101362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.688857 (E_RNA) where: Base-Base interactions energy: -382.235 where: short stacking energy: -149.969 Base-Backbone interact. energy: -0.218 local terms energy: -136.236395 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -508.786563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.786563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.083946 (E_RNA) where: Base-Base interactions energy: -366.544 where: short stacking energy: -143.228 Base-Backbone interact. energy: -0.122 local terms energy: -142.418567 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -574.335930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.335930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.599852 (E_RNA) where: Base-Base interactions energy: -410.473 where: short stacking energy: -163.460 Base-Backbone interact. energy: -0.122 local terms energy: -164.004476 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -27.054 tors. eta vs tors. theta energy: -46.710 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: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -561.406876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.406876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.459335 (E_RNA) where: Base-Base interactions energy: -397.912 where: short stacking energy: -155.559 Base-Backbone interact. energy: -0.623 local terms energy: -162.924764 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -47.583 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: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -551.246447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.246447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.819370 (E_RNA) where: Base-Base interactions energy: -403.689 where: short stacking energy: -159.134 Base-Backbone interact. energy: -0.070 local terms energy: -148.061041 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -44.379 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -539.648249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.648249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.055888 (E_RNA) where: Base-Base interactions energy: -383.422 where: short stacking energy: -154.474 Base-Backbone interact. energy: -0.014 local terms energy: -156.619947 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -49.448 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: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -538.489703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.489703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.045339 (E_RNA) where: Base-Base interactions energy: -389.911 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.045 local terms energy: -149.089299 where: bonds (distance) C4'-P energy: -24.795 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -44.462 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -532.916878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.916878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.192529 (E_RNA) where: Base-Base interactions energy: -395.774 where: short stacking energy: -154.009 Base-Backbone interact. energy: -0.103 local terms energy: -137.314972 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -535.328948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.328948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.799201 (E_RNA) where: Base-Base interactions energy: -391.877 where: short stacking energy: -145.750 Base-Backbone interact. energy: 1.791 local terms energy: -145.713154 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -46.835 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: 359 Temperature: 1.250000 Total energy: -520.760915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.760915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.914143 (E_RNA) where: Base-Base interactions energy: -372.820 where: short stacking energy: -146.553 Base-Backbone interact. energy: -0.707 local terms energy: -148.387193 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 1.153 (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: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -515.000862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.000862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.244965 (E_RNA) where: Base-Base interactions energy: -374.139 where: short stacking energy: -145.470 Base-Backbone interact. energy: -0.162 local terms energy: -140.943661 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -504.510816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.510816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.818101 (E_RNA) where: Base-Base interactions energy: -366.874 where: short stacking energy: -143.467 Base-Backbone interact. energy: -0.028 local terms energy: -137.916265 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -41.127 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -568.263685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.263685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.666011 (E_RNA) where: Base-Base interactions energy: -405.049 where: short stacking energy: -162.422 Base-Backbone interact. energy: -0.066 local terms energy: -163.550389 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -48.101 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: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -563.510744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.510744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.731359 (E_RNA) where: Base-Base interactions energy: -400.786 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.003 local terms energy: -162.942553 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -48.759 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: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -550.969808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.969808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.279797 (E_RNA) where: Base-Base interactions energy: -391.960 where: short stacking energy: -152.222 Base-Backbone interact. energy: -0.246 local terms energy: -159.074168 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -548.146802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.146802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.704140 (E_RNA) where: Base-Base interactions energy: -385.696 where: short stacking energy: -151.796 Base-Backbone interact. energy: -0.072 local terms energy: -162.936960 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -47.272 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -549.791293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.791293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.991051 (E_RNA) where: Base-Base interactions energy: -401.260 where: short stacking energy: -155.955 Base-Backbone interact. energy: -0.207 local terms energy: -148.524606 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -47.629 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: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -540.960603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.960603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.153450 (E_RNA) where: Base-Base interactions energy: -393.035 where: short stacking energy: -156.155 Base-Backbone interact. energy: 0.969 local terms energy: -149.087589 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -46.063 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: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -524.816419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.816419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.326252 (E_RNA) where: Base-Base interactions energy: -374.484 where: short stacking energy: -145.385 Base-Backbone interact. energy: -0.094 local terms energy: -150.748495 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -47.563 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -526.068734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.068734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.333990 (E_RNA) where: Base-Base interactions energy: -384.857 where: short stacking energy: -149.503 Base-Backbone interact. energy: -0.047 local terms energy: -141.430191 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -44.813 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: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -520.697415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.697415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.927748 (E_RNA) where: Base-Base interactions energy: -383.644 where: short stacking energy: -145.826 Base-Backbone interact. energy: -0.010 local terms energy: -137.273463 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -45.622 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: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -511.558312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.558312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.885038 (E_RNA) where: Base-Base interactions energy: -376.161 where: short stacking energy: -147.239 Base-Backbone interact. energy: -1.301 local terms energy: -134.422360 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -42.435 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: 9 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -572.965184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.965184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.310582 (E_RNA) where: Base-Base interactions energy: -402.552 where: short stacking energy: -159.388 Base-Backbone interact. energy: 0.305 local terms energy: -171.063468 where: bonds (distance) C4'-P energy: -30.394 bonds (distance) P-C4' energy: -33.304 flat angles C4'-P-C4' energy: -34.605 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -554.581740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.581740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.832795 (E_RNA) where: Base-Base interactions energy: -390.611 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.037 local terms energy: -164.184401 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -565.247166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.247166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.266053 (E_RNA) where: Base-Base interactions energy: -401.115 where: short stacking energy: -151.752 Base-Backbone interact. energy: -0.008 local terms energy: -164.143601 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -27.253 tors. eta vs tors. theta energy: -47.966 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: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -552.962886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.962886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.089857 (E_RNA) where: Base-Base interactions energy: -396.980 where: short stacking energy: -148.487 Base-Backbone interact. energy: -0.100 local terms energy: -156.010081 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -541.865852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.865852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.064969 (E_RNA) where: Base-Base interactions energy: -394.000 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.005 local terms energy: -148.060395 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -42.497 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: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -540.478486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.478486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.943762 (E_RNA) where: Base-Base interactions energy: -392.467 where: short stacking energy: -158.028 Base-Backbone interact. energy: -0.001 local terms energy: -148.475421 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -521.801885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.801885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.274593 (E_RNA) where: Base-Base interactions energy: -378.496 where: short stacking energy: -148.768 Base-Backbone interact. energy: -0.237 local terms energy: -143.540851 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -45.945 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: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -521.410233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.410233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.513397 (E_RNA) where: Base-Base interactions energy: -377.620 where: short stacking energy: -142.131 Base-Backbone interact. energy: -0.226 local terms energy: -143.667056 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -44.265 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -507.713203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.713203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.213918 (E_RNA) where: Base-Base interactions energy: -370.416 where: short stacking energy: -148.184 Base-Backbone interact. energy: -0.038 local terms energy: -137.759604 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -45.485 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: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -516.743422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.743422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.354303 (E_RNA) where: Base-Base interactions energy: -379.024 where: short stacking energy: -149.137 Base-Backbone interact. energy: -0.003 local terms energy: -138.326512 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -569.438853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.438853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.530631 (E_RNA) where: Base-Base interactions energy: -398.912 where: short stacking energy: -153.646 Base-Backbone interact. energy: -0.261 local terms energy: -170.356979 where: bonds (distance) C4'-P energy: -33.534 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -562.154583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.154583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.594566 (E_RNA) where: Base-Base interactions energy: -404.902 where: short stacking energy: -154.743 Base-Backbone interact. energy: 0.081 local terms energy: -157.773669 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -46.899 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: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -559.003907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.003907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.397798 (E_RNA) where: Base-Base interactions energy: -401.401 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.910 local terms energy: -157.087099 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -47.552 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -553.744218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.744218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.086458 (E_RNA) where: Base-Base interactions energy: -392.007 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.043 local terms energy: -162.036758 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -23.814 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -545.875948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.875948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.652954 (E_RNA) where: Base-Base interactions energy: -384.994 where: short stacking energy: -149.834 Base-Backbone interact. energy: -0.101 local terms energy: -161.558195 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -546.138059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.138059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.511030 (E_RNA) where: Base-Base interactions energy: -400.088 where: short stacking energy: -161.263 Base-Backbone interact. energy: -0.002 local terms energy: -146.420604 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -48.777 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -528.485206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.485206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.763718 (E_RNA) where: Base-Base interactions energy: -393.826 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.060 local terms energy: -134.877453 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -46.185 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: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -520.180417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.180417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.463534 (E_RNA) where: Base-Base interactions energy: -388.236 where: short stacking energy: -149.001 Base-Backbone interact. energy: -0.070 local terms energy: -132.157916 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -45.038 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: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -518.058687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.058687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.570427 (E_RNA) where: Base-Base interactions energy: -365.515 where: short stacking energy: -144.798 Base-Backbone interact. energy: -0.037 local terms energy: -153.018296 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -508.298119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.298119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.889625 (E_RNA) where: Base-Base interactions energy: -365.565 where: short stacking energy: -138.744 Base-Backbone interact. energy: -0.040 local terms energy: -143.284399 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -45.330 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: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -575.564892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.564892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.714644 (E_RNA) where: Base-Base interactions energy: -419.034 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.383 local terms energy: -156.297844 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -47.598 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: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -563.902682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.902682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.323669 (E_RNA) where: Base-Base interactions energy: -398.769 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.800 local terms energy: -164.754728 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -48.315 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: 3, replica: 9 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -562.983132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.983132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.300720 (E_RNA) where: Base-Base interactions energy: -403.189 where: short stacking energy: -158.910 Base-Backbone interact. energy: -0.032 local terms energy: -160.079600 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -50.435 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -551.500635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.500635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.761860 (E_RNA) where: Base-Base interactions energy: -400.850 where: short stacking energy: -156.706 Base-Backbone interact. energy: 1.437 local terms energy: -152.349732 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -45.271 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: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -548.868342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.868342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.395966 (E_RNA) where: Base-Base interactions energy: -386.064 where: short stacking energy: -152.760 Base-Backbone interact. energy: -0.576 local terms energy: -162.756277 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -47.078 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -535.682320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.682320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.316798 (E_RNA) where: Base-Base interactions energy: -384.800 where: short stacking energy: -157.913 Base-Backbone interact. energy: 1.682 local terms energy: -153.198787 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -48.163 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: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -524.326301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.326301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.730756 (E_RNA) where: Base-Base interactions energy: -385.296 where: short stacking energy: -144.091 Base-Backbone interact. energy: -0.527 local terms energy: -138.908306 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -527.937695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.937695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.172547 (E_RNA) where: Base-Base interactions energy: -379.501 where: short stacking energy: -147.154 Base-Backbone interact. energy: -0.005 local terms energy: -148.666359 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -47.375 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: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -510.607552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.607552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.240987 (E_RNA) where: Base-Base interactions energy: -363.621 where: short stacking energy: -146.795 Base-Backbone interact. energy: -0.053 local terms energy: -147.566568 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -514.295968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.295968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.898279 (E_RNA) where: Base-Base interactions energy: -368.116 where: short stacking energy: -134.487 Base-Backbone interact. energy: -0.018 local terms energy: -146.763947 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -574.110942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.110942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.361634 (E_RNA) where: Base-Base interactions energy: -407.114 where: short stacking energy: -161.220 Base-Backbone interact. energy: -0.024 local terms energy: -167.223496 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -48.608 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: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -564.174351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.174351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.611730 (E_RNA) where: Base-Base interactions energy: -409.749 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.186 local terms energy: -154.676856 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -563.019048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.019048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.226215 (E_RNA) where: Base-Base interactions energy: -401.406 where: short stacking energy: -157.393 Base-Backbone interact. energy: 0.519 local terms energy: -162.339423 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -25.818 tors. eta vs tors. theta energy: -48.129 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: 364 Temperature: 1.050000 Total energy: -554.274266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.274266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.448429 (E_RNA) where: Base-Base interactions energy: -397.082 where: short stacking energy: -156.753 Base-Backbone interact. energy: -0.049 local terms energy: -157.317521 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -20.766 tors. eta vs tors. theta energy: -48.474 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: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -543.046298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.046298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.361183 (E_RNA) where: Base-Base interactions energy: -390.487 where: short stacking energy: -153.761 Base-Backbone interact. energy: -0.009 local terms energy: -152.864840 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -47.853 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: 2 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -542.130576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.130576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.371606 (E_RNA) where: Base-Base interactions energy: -387.243 where: short stacking energy: -153.788 Base-Backbone interact. energy: -0.023 local terms energy: -155.105544 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -534.135336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.135336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.422925 (E_RNA) where: Base-Base interactions energy: -381.910 where: short stacking energy: -157.024 Base-Backbone interact. energy: -0.136 local terms energy: -152.376325 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -44.722 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: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -528.899623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.899623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.184555 (E_RNA) where: Base-Base interactions energy: -382.778 where: short stacking energy: -156.284 Base-Backbone interact. energy: -0.174 local terms energy: -146.232802 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -48.829 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: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -512.098725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.098725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.512452 (E_RNA) where: Base-Base interactions energy: -386.973 where: short stacking energy: -154.288 Base-Backbone interact. energy: -0.085 local terms energy: -125.454761 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -13.417 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -45.804 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: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -514.573815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.573815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.160635 (E_RNA) where: Base-Base interactions energy: -377.529 where: short stacking energy: -150.030 Base-Backbone interact. energy: -1.205 local terms energy: -136.426903 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -46.542 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -573.846216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.846216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.450175 (E_RNA) where: Base-Base interactions energy: -412.237 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.017 local terms energy: -162.195611 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -573.506891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.506891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.607695 (E_RNA) where: Base-Base interactions energy: -409.954 where: short stacking energy: -163.131 Base-Backbone interact. energy: -0.047 local terms energy: -163.606321 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -46.206 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: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -563.765753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.765753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.156432 (E_RNA) where: Base-Base interactions energy: -406.734 where: short stacking energy: -159.899 Base-Backbone interact. energy: -0.018 local terms energy: -157.404102 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -49.771 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: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -557.707976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.707976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.020873 (E_RNA) where: Base-Base interactions energy: -406.141 where: short stacking energy: -163.081 Base-Backbone interact. energy: -0.093 local terms energy: -151.786597 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -51.114 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: 365 Temperature: 1.100000 Total energy: -548.349351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.349351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.610922 (E_RNA) where: Base-Base interactions energy: -394.965 where: short stacking energy: -151.539 Base-Backbone interact. energy: 0.165 local terms energy: -153.811334 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -48.327 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: 6, replica: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -528.687490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.687490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.806812 (E_RNA) where: Base-Base interactions energy: -384.834 where: short stacking energy: -148.039 Base-Backbone interact. energy: -0.014 local terms energy: -143.958706 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -528.030734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.030734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.608390 (E_RNA) where: Base-Base interactions energy: -385.976 where: short stacking energy: -146.046 Base-Backbone interact. energy: -0.317 local terms energy: -142.314500 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -538.350952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.350952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.528406 (E_RNA) where: Base-Base interactions energy: -381.043 where: short stacking energy: -144.796 Base-Backbone interact. energy: -0.100 local terms energy: -157.385142 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -47.507 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: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -518.335207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.335207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.772470 (E_RNA) where: Base-Base interactions energy: -376.877 where: short stacking energy: -142.889 Base-Backbone interact. energy: 0.006 local terms energy: -141.901486 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -512.447831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.447831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.964448 (E_RNA) where: Base-Base interactions energy: -372.316 where: short stacking energy: -137.391 Base-Backbone interact. energy: -0.386 local terms energy: -140.262759 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -580.435196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.435196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.527799 (E_RNA) where: Base-Base interactions energy: -413.542 where: short stacking energy: -164.365 Base-Backbone interact. energy: -0.652 local terms energy: -166.334254 where: bonds (distance) C4'-P energy: -33.098 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -47.068 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: 366 Temperature: 0.950000 Total energy: -559.403592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.403592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.590163 (E_RNA) where: Base-Base interactions energy: -399.950 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.060 local terms energy: -159.579828 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -47.790 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: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -552.170738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.170738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.358216 (E_RNA) where: Base-Base interactions energy: -401.516 where: short stacking energy: -155.634 Base-Backbone interact. energy: -0.110 local terms energy: -150.732150 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -44.541 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: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -548.234844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.234844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.372128 (E_RNA) where: Base-Base interactions energy: -389.367 where: short stacking energy: -151.099 Base-Backbone interact. energy: -0.161 local terms energy: -158.844197 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -46.528 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: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -540.767664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.767664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.031023 (E_RNA) where: Base-Base interactions energy: -391.088 where: short stacking energy: -156.506 Base-Backbone interact. energy: -0.112 local terms energy: -149.830976 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -48.305 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: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -535.331104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.331104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.047383 (E_RNA) where: Base-Base interactions energy: -381.121 where: short stacking energy: -149.930 Base-Backbone interact. energy: 0.426 local terms energy: -155.352685 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -531.606238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.606238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.173905 (E_RNA) where: Base-Base interactions energy: -385.783 where: short stacking energy: -157.278 Base-Backbone interact. energy: -0.001 local terms energy: -146.389960 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -522.956225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.956225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.085257 (E_RNA) where: Base-Base interactions energy: -379.026 where: short stacking energy: -139.130 Base-Backbone interact. energy: -0.072 local terms energy: -143.987456 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -42.314 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: 366 Temperature: 1.300000 Total energy: -516.382166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.382166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.790407 (E_RNA) where: Base-Base interactions energy: -372.008 where: short stacking energy: -148.372 Base-Backbone interact. energy: -0.119 local terms energy: -144.663845 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -48.275 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: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -510.536789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.536789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.890771 (E_RNA) where: Base-Base interactions energy: -378.982 where: short stacking energy: -142.203 Base-Backbone interact. energy: -1.090 local terms energy: -130.818937 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -43.202 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: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -571.819055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.819055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.945715 (E_RNA) where: Base-Base interactions energy: -408.544 where: short stacking energy: -161.438 Base-Backbone interact. energy: -0.206 local terms energy: -163.195683 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -564.004205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.004205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.186533 (E_RNA) where: Base-Base interactions energy: -404.430 where: short stacking energy: -158.923 Base-Backbone interact. energy: -0.571 local terms energy: -159.186192 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -23.645 tors. eta vs tors. theta energy: -48.782 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -555.996774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.996774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.242033 (E_RNA) where: Base-Base interactions energy: -399.702 where: short stacking energy: -157.968 Base-Backbone interact. energy: -0.023 local terms energy: -156.517280 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -48.313 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: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -549.477643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.477643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.615527 (E_RNA) where: Base-Base interactions energy: -399.365 where: short stacking energy: -159.875 Base-Backbone interact. energy: -0.002 local terms energy: -150.248222 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -45.795 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: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -539.158359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.158359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.579498 (E_RNA) where: Base-Base interactions energy: -394.992 where: short stacking energy: -160.988 Base-Backbone interact. energy: -0.063 local terms energy: -144.524544 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -47.206 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: 6, replica: 3 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -533.033597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.033597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.290361 (E_RNA) where: Base-Base interactions energy: -384.503 where: short stacking energy: -154.165 Base-Backbone interact. energy: -0.122 local terms energy: -148.665227 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -45.789 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: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -533.136059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.136059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.356865 (E_RNA) where: Base-Base interactions energy: -382.971 where: short stacking energy: -149.720 Base-Backbone interact. energy: -0.017 local terms energy: -150.368224 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -527.679803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.679803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.747192 (E_RNA) where: Base-Base interactions energy: -377.256 where: short stacking energy: -146.313 Base-Backbone interact. energy: -0.019 local terms energy: -150.471567 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -47.298 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: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -516.719260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.719260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.136671 (E_RNA) where: Base-Base interactions energy: -369.117 where: short stacking energy: -139.362 Base-Backbone interact. energy: -0.033 local terms energy: -147.986503 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -29.530 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -48.906 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: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -527.916716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.916716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.063188 (E_RNA) where: Base-Base interactions energy: -384.239 where: short stacking energy: -148.692 Base-Backbone interact. energy: -0.078 local terms energy: -143.746448 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -47.591 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: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -566.172836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.172836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.596679 (E_RNA) where: Base-Base interactions energy: -402.677 where: short stacking energy: -154.736 Base-Backbone interact. energy: -0.127 local terms energy: -163.793029 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -562.620969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.620969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.660748 (E_RNA) where: Base-Base interactions energy: -405.685 where: short stacking energy: -157.232 Base-Backbone interact. energy: -0.004 local terms energy: -156.972700 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -46.774 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: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -553.128694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.128694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.323410 (E_RNA) where: Base-Base interactions energy: -394.811 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.188 local terms energy: -158.324521 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -24.953 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -42.687 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: 10 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -548.163669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.163669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.214219 (E_RNA) where: Base-Base interactions energy: -396.697 where: short stacking energy: -152.171 Base-Backbone interact. energy: -0.073 local terms energy: -151.444913 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -34.252 flat angles P-C4'-P energy: -23.703 tors. eta vs tors. theta energy: -47.177 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: 368 Temperature: 1.100000 Total energy: -546.673661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.673661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.082598 (E_RNA) where: Base-Base interactions energy: -383.218 where: short stacking energy: -149.850 Base-Backbone interact. energy: -0.083 local terms energy: -163.781637 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -50.222 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: 6, replica: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -536.901302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.901302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.272053 (E_RNA) where: Base-Base interactions energy: -383.331 where: short stacking energy: -157.028 Base-Backbone interact. energy: -0.090 local terms energy: -153.851419 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -539.586426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.586426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.201648 (E_RNA) where: Base-Base interactions energy: -384.395 where: short stacking energy: -148.993 Base-Backbone interact. energy: -0.015 local terms energy: -155.791531 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.615 (S_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: 368 Temperature: 1.250000 Total energy: -518.740804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.740804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.076900 (E_RNA) where: Base-Base interactions energy: -382.397 where: short stacking energy: -145.558 Base-Backbone interact. energy: -0.294 local terms energy: -136.385898 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -42.363 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: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -511.095166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.095166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.240999 (E_RNA) where: Base-Base interactions energy: -374.725 where: short stacking energy: -144.324 Base-Backbone interact. energy: -1.081 local terms energy: -135.434978 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -45.139 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: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -505.412404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.412404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.824590 (E_RNA) where: Base-Base interactions energy: -367.360 where: short stacking energy: -142.440 Base-Backbone interact. energy: -0.006 local terms energy: -138.457841 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -46.283 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: 369 Temperature: 0.900000 Total energy: -565.435552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.435552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.622195 (E_RNA) where: Base-Base interactions energy: -402.756 where: short stacking energy: -155.368 Base-Backbone interact. energy: -0.061 local terms energy: -162.805494 where: bonds (distance) C4'-P energy: -33.810 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -559.658514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.658514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.056975 (E_RNA) where: Base-Base interactions energy: -403.021 where: short stacking energy: -158.529 Base-Backbone interact. energy: -0.005 local terms energy: -157.031399 where: bonds (distance) C4'-P energy: -30.846 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -44.939 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: 1 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -558.760077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.760077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.898398 (E_RNA) where: Base-Base interactions energy: -401.095 where: short stacking energy: -153.646 Base-Backbone interact. energy: -0.366 local terms energy: -157.437960 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -46.568 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: 4, replica: 2 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -551.555429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.555429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.111113 (E_RNA) where: Base-Base interactions energy: -393.753 where: short stacking energy: -155.745 Base-Backbone interact. energy: -0.020 local terms energy: -158.338234 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -547.405175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.405175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.641051 (E_RNA) where: Base-Base interactions energy: -396.216 where: short stacking energy: -152.934 Base-Backbone interact. energy: -0.000 local terms energy: -151.425165 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -47.533 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: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -533.760019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.760019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.789564 (E_RNA) where: Base-Base interactions energy: -389.354 where: short stacking energy: -152.319 Base-Backbone interact. energy: -0.091 local terms energy: -144.344552 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -44.889 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: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -531.773380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.773380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.142655 (E_RNA) where: Base-Base interactions energy: -381.573 where: short stacking energy: -149.391 Base-Backbone interact. energy: -0.098 local terms energy: -150.471382 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -48.549 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: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -523.122848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.122848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.049841 (E_RNA) where: Base-Base interactions energy: -390.782 where: short stacking energy: -150.062 Base-Backbone interact. energy: -0.416 local terms energy: -132.851867 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -517.730507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.730507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.931564 (E_RNA) where: Base-Base interactions energy: -385.176 where: short stacking energy: -154.199 Base-Backbone interact. energy: -0.078 local terms energy: -132.676823 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -494.107867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.107867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.913314 (E_RNA) where: Base-Base interactions energy: -369.552 where: short stacking energy: -138.030 Base-Backbone interact. energy: -1.313 local terms energy: -124.048959 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -39.806 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -573.263545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.263545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.421436 (E_RNA) where: Base-Base interactions energy: -407.821 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.001 local terms energy: -165.599752 where: bonds (distance) C4'-P energy: -33.223 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -23.524 tors. eta vs tors. theta energy: -47.702 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: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -564.064742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.064742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.228891 (E_RNA) where: Base-Base interactions energy: -407.131 where: short stacking energy: -163.464 Base-Backbone interact. energy: -0.208 local terms energy: -156.889658 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -33.034 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -48.573 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: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -554.909105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.909105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.180105 (E_RNA) where: Base-Base interactions energy: -395.729 where: short stacking energy: -155.214 Base-Backbone interact. energy: -0.149 local terms energy: -159.302191 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -550.779856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.779856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.867342 (E_RNA) where: Base-Base interactions energy: -403.872 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.803 local terms energy: -146.192274 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -47.634 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: 370 Temperature: 1.100000 Total energy: -540.166771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.166771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.273825 (E_RNA) where: Base-Base interactions energy: -393.916 where: short stacking energy: -152.008 Base-Backbone interact. energy: -0.337 local terms energy: -146.020848 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -541.392541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.392541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.563178 (E_RNA) where: Base-Base interactions energy: -390.323 where: short stacking energy: -144.965 Base-Backbone interact. energy: -0.003 local terms energy: -151.237263 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -530.700756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.700756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.006298 (E_RNA) where: Base-Base interactions energy: -390.857 where: short stacking energy: -153.295 Base-Backbone interact. energy: 1.526 local terms energy: -141.675044 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -45.119 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: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -521.391804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.391804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.606073 (E_RNA) where: Base-Base interactions energy: -382.132 where: short stacking energy: -141.715 Base-Backbone interact. energy: -0.747 local terms energy: -138.726386 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -44.469 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: 9 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -521.248053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.248053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.704511 (E_RNA) where: Base-Base interactions energy: -379.273 where: short stacking energy: -152.202 Base-Backbone interact. energy: -0.105 local terms energy: -142.325908 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -503.801816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.801816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.274682 (E_RNA) where: Base-Base interactions energy: -368.737 where: short stacking energy: -136.887 Base-Backbone interact. energy: -0.006 local terms energy: -135.531713 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -43.966 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: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -564.012541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.012541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.131023 (E_RNA) where: Base-Base interactions energy: -402.868 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.184 local terms energy: -161.078610 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -49.359 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: 371 Temperature: 0.950000 Total energy: -564.718182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.718182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.980621 (E_RNA) where: Base-Base interactions energy: -407.383 where: short stacking energy: -162.198 Base-Backbone interact. energy: -0.002 local terms energy: -157.595219 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -552.672876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.672876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.045330 (E_RNA) where: Base-Base interactions energy: -395.187 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.045 local terms energy: -157.812752 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -51.122 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: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -548.948482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.948482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.307756 (E_RNA) where: Base-Base interactions energy: -400.731 where: short stacking energy: -158.908 Base-Backbone interact. energy: -0.004 local terms energy: -148.573374 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -543.617429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.617429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.859059 (E_RNA) where: Base-Base interactions energy: -393.884 where: short stacking energy: -154.774 Base-Backbone interact. energy: -0.227 local terms energy: -149.748089 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -46.189 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -527.869173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.869173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.766406 (E_RNA) where: Base-Base interactions energy: -389.706 where: short stacking energy: -154.643 Base-Backbone interact. energy: 0.164 local terms energy: -139.223910 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -525.845763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.845763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.925624 (E_RNA) where: Base-Base interactions energy: -382.695 where: short stacking energy: -151.632 Base-Backbone interact. energy: -0.074 local terms energy: -143.156399 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -44.752 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: 371 Temperature: 1.250000 Total energy: -507.948391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.948391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.868557 (E_RNA) where: Base-Base interactions energy: -375.190 where: short stacking energy: -144.534 Base-Backbone interact. energy: -0.011 local terms energy: -133.668251 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -43.742 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -521.080509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.080509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.619237 (E_RNA) where: Base-Base interactions energy: -374.346 where: short stacking energy: -147.136 Base-Backbone interact. energy: 0.029 local terms energy: -147.302223 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -513.324290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.324290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.467895 (E_RNA) where: Base-Base interactions energy: -375.269 where: short stacking energy: -136.498 Base-Backbone interact. energy: -0.103 local terms energy: -138.095500 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -43.139 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: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -567.161140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.161140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.522072 (E_RNA) where: Base-Base interactions energy: -411.654 where: short stacking energy: -164.302 Base-Backbone interact. energy: -0.619 local terms energy: -155.248434 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -50.624 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: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -557.580798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.580798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.131675 (E_RNA) where: Base-Base interactions energy: -403.030 where: short stacking energy: -157.180 Base-Backbone interact. energy: -0.061 local terms energy: -155.040316 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -47.131 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: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -564.902609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.902609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.178381 (E_RNA) where: Base-Base interactions energy: -399.360 where: short stacking energy: -154.159 Base-Backbone interact. energy: -0.082 local terms energy: -165.736227 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -554.047356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.047356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.335391 (E_RNA) where: Base-Base interactions energy: -399.186 where: short stacking energy: -156.079 Base-Backbone interact. energy: 0.734 local terms energy: -155.883686 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -544.041186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.041186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.460366 (E_RNA) where: Base-Base interactions energy: -394.807 where: short stacking energy: -159.004 Base-Backbone interact. energy: -0.087 local terms energy: -149.566385 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -538.942004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.942004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.111956 (E_RNA) where: Base-Base interactions energy: -406.486 where: short stacking energy: -150.326 Base-Backbone interact. energy: -0.616 local terms energy: -132.009986 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -47.670 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: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -521.308475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.308475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.490524 (E_RNA) where: Base-Base interactions energy: -374.827 where: short stacking energy: -141.330 Base-Backbone interact. energy: -0.080 local terms energy: -147.582826 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -45.286 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -515.061569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.061569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.722464 (E_RNA) where: Base-Base interactions energy: -370.851 where: short stacking energy: -147.082 Base-Backbone interact. energy: -0.163 local terms energy: -144.707812 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -44.702 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -516.969850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.969850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.207752 (E_RNA) where: Base-Base interactions energy: -379.850 where: short stacking energy: -151.507 Base-Backbone interact. energy: -0.107 local terms energy: -137.250029 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -47.342 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: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -509.040719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.040719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.365079 (E_RNA) where: Base-Base interactions energy: -374.484 where: short stacking energy: -147.414 Base-Backbone interact. energy: 0.450 local terms energy: -135.330573 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -44.878 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -565.334157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.334157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.562617 (E_RNA) where: Base-Base interactions energy: -404.283 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.008 local terms energy: -161.271406 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -48.725 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: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -557.454584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.454584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.089598 (E_RNA) where: Base-Base interactions energy: -401.870 where: short stacking energy: -158.152 Base-Backbone interact. energy: -0.145 local terms energy: -156.074709 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -557.238942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.238942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.470359 (E_RNA) where: Base-Base interactions energy: -403.222 where: short stacking energy: -151.698 Base-Backbone interact. energy: -0.007 local terms energy: -154.241360 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -48.294 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: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -550.186688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.186688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.206109 (E_RNA) where: Base-Base interactions energy: -393.732 where: short stacking energy: -151.284 Base-Backbone interact. energy: -0.180 local terms energy: -156.293821 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -47.204 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: 373 Temperature: 1.100000 Total energy: -547.873675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.873675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.968178 (E_RNA) where: Base-Base interactions energy: -391.555 where: short stacking energy: -148.787 Base-Backbone interact. energy: -0.030 local terms energy: -156.383611 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -542.334815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.334815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.610378 (E_RNA) where: Base-Base interactions energy: -399.445 where: short stacking energy: -157.679 Base-Backbone interact. energy: -0.006 local terms energy: -143.160089 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -46.710 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -526.542716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.542716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.034332 (E_RNA) where: Base-Base interactions energy: -380.730 where: short stacking energy: -155.016 Base-Backbone interact. energy: -0.001 local terms energy: -146.303472 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -48.162 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -520.920953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.920953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.364256 (E_RNA) where: Base-Base interactions energy: -374.772 where: short stacking energy: -140.373 Base-Backbone interact. energy: -0.014 local terms energy: -146.578645 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -41.624 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -512.571588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.571588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.138405 (E_RNA) where: Base-Base interactions energy: -367.259 where: short stacking energy: -141.313 Base-Backbone interact. energy: -0.751 local terms energy: -145.128847 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -506.011225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.011225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.274242 (E_RNA) where: Base-Base interactions energy: -366.543 where: short stacking energy: -136.525 Base-Backbone interact. energy: -0.014 local terms energy: -139.716966 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -44.290 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: 374 Temperature: 0.900000 Total energy: -573.598171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.598171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.628153 (E_RNA) where: Base-Base interactions energy: -413.116 where: short stacking energy: -148.251 Base-Backbone interact. energy: -0.073 local terms energy: -160.439813 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -49.141 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: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -559.271824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.271824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.511707 (E_RNA) where: Base-Base interactions energy: -409.366 where: short stacking energy: -153.092 Base-Backbone interact. energy: -0.102 local terms energy: -150.043831 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -45.270 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: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -563.280847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.280847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.575912 (E_RNA) where: Base-Base interactions energy: -402.834 where: short stacking energy: -158.325 Base-Backbone interact. energy: -0.082 local terms energy: -160.659193 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -46.426 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: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -549.027333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.027333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.511798 (E_RNA) where: Base-Base interactions energy: -391.599 where: short stacking energy: -152.913 Base-Backbone interact. energy: -0.036 local terms energy: -157.876729 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -47.828 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -557.198025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.198025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.522830 (E_RNA) where: Base-Base interactions energy: -400.450 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.126 local terms energy: -156.946464 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -47.536 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: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -536.499650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.499650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.004619 (E_RNA) where: Base-Base interactions energy: -394.920 where: short stacking energy: -157.558 Base-Backbone interact. energy: -0.119 local terms energy: -141.965291 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -534.225237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.225237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.920962 (E_RNA) where: Base-Base interactions energy: -380.582 where: short stacking energy: -153.303 Base-Backbone interact. energy: -0.008 local terms energy: -154.330611 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -520.449217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.449217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.709468 (E_RNA) where: Base-Base interactions energy: -377.531 where: short stacking energy: -144.541 Base-Backbone interact. energy: -1.071 local terms energy: -142.107751 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -525.460151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.460151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.759290 (E_RNA) where: Base-Base interactions energy: -382.316 where: short stacking energy: -142.004 Base-Backbone interact. energy: -0.487 local terms energy: -142.956146 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -47.286 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -516.532197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.532197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.656144 (E_RNA) where: Base-Base interactions energy: -378.652 where: short stacking energy: -150.532 Base-Backbone interact. energy: 0.286 local terms energy: -138.289331 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -45.321 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: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -565.683132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.683132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.146092 (E_RNA) where: Base-Base interactions energy: -405.854 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.024 local terms energy: -160.267816 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -570.654602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.654602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.774864 (E_RNA) where: Base-Base interactions energy: -410.443 where: short stacking energy: -159.664 Base-Backbone interact. energy: -0.017 local terms energy: -160.315261 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -47.524 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: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -558.577848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.577848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.152474 (E_RNA) where: Base-Base interactions energy: -399.873 where: short stacking energy: -154.531 Base-Backbone interact. energy: 2.971 local terms energy: -162.249965 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -34.578 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -544.463801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.463801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.591378 (E_RNA) where: Base-Base interactions energy: -393.502 where: short stacking energy: -151.243 Base-Backbone interact. energy: -0.010 local terms energy: -151.079400 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -46.198 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: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -543.577266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.577266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.812226 (E_RNA) where: Base-Base interactions energy: -403.803 where: short stacking energy: -153.355 Base-Backbone interact. energy: -0.067 local terms energy: -139.942346 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -44.707 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -530.624628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.624628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.811251 (E_RNA) where: Base-Base interactions energy: -384.786 where: short stacking energy: -142.929 Base-Backbone interact. energy: -0.080 local terms energy: -145.945367 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -530.541816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.541816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.759888 (E_RNA) where: Base-Base interactions energy: -386.199 where: short stacking energy: -147.159 Base-Backbone interact. energy: -0.099 local terms energy: -144.461278 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -527.272331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.272331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.806422 (E_RNA) where: Base-Base interactions energy: -385.138 where: short stacking energy: -149.927 Base-Backbone interact. energy: -0.537 local terms energy: -142.130907 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -519.289618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.289618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.084144 (E_RNA) where: Base-Base interactions energy: -371.100 where: short stacking energy: -155.050 Base-Backbone interact. energy: 2.835 local terms energy: -151.819669 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -48.613 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: 3 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -518.009404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.009404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.461342 (E_RNA) where: Base-Base interactions energy: -377.119 where: short stacking energy: -139.677 Base-Backbone interact. energy: 0.003 local terms energy: -141.345436 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -44.272 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: 1, replica: 10 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -568.502592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.502592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.712171 (E_RNA) where: Base-Base interactions energy: -401.961 where: short stacking energy: -155.306 Base-Backbone interact. energy: -0.115 local terms energy: -166.636308 where: bonds (distance) C4'-P energy: -31.440 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -49.884 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: 2, replica: 4 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -565.516621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.516621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.694996 (E_RNA) where: Base-Base interactions energy: -405.034 where: short stacking energy: -159.187 Base-Backbone interact. energy: -0.003 local terms energy: -160.657626 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -48.812 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: 376 Temperature: 1.000000 Total energy: -551.838351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.838351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.016086 (E_RNA) where: Base-Base interactions energy: -387.959 where: short stacking energy: -152.609 Base-Backbone interact. energy: -0.070 local terms energy: -163.986563 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -562.249218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.249218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.554304 (E_RNA) where: Base-Base interactions energy: -402.400 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.001 local terms energy: -160.152923 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -48.122 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: 5, replica: 5 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -549.317286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.317286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.494026 (E_RNA) where: Base-Base interactions energy: -400.163 where: short stacking energy: -149.458 Base-Backbone interact. energy: -0.071 local terms energy: -149.260320 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -45.397 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: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -543.551546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.551546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.789906 (E_RNA) where: Base-Base interactions energy: -394.707 where: short stacking energy: -157.184 Base-Backbone interact. energy: -0.018 local terms energy: -149.065655 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -539.026382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.026382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.588123 (E_RNA) where: Base-Base interactions energy: -378.079 where: short stacking energy: -148.268 Base-Backbone interact. energy: 0.340 local terms energy: -161.849025 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -32.570 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -45.447 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -511.871976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.871976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.510148 (E_RNA) where: Base-Base interactions energy: -367.645 where: short stacking energy: -140.544 Base-Backbone interact. energy: -0.082 local terms energy: -144.782913 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -44.476 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: 9, replica: 3 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -514.192220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.192220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.491711 (E_RNA) where: Base-Base interactions energy: -368.066 where: short stacking energy: -147.059 Base-Backbone interact. energy: -0.261 local terms energy: -146.164462 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -500.264124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.264124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.847425 (E_RNA) where: Base-Base interactions energy: -363.887 where: short stacking energy: -141.471 Base-Backbone interact. energy: -0.031 local terms energy: -136.928980 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -569.808298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.808298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.890686 (E_RNA) where: Base-Base interactions energy: -405.218 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.259 local terms energy: -164.413754 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -28.439 tors. eta vs tors. theta energy: -45.272 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: 377 Temperature: 0.950000 Total energy: -573.550757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.550757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.104745 (E_RNA) where: Base-Base interactions energy: -414.954 where: short stacking energy: -162.541 Base-Backbone interact. energy: -0.031 local terms energy: -159.120005 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -45.069 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -553.108605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.108605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.448206 (E_RNA) where: Base-Base interactions energy: -405.697 where: short stacking energy: -164.220 Base-Backbone interact. energy: -0.085 local terms energy: -147.666502 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -547.460279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.460279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.987679 (E_RNA) where: Base-Base interactions energy: -396.397 where: short stacking energy: -153.153 Base-Backbone interact. energy: -0.002 local terms energy: -151.589287 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -545.366618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.366618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.482649 (E_RNA) where: Base-Base interactions energy: -393.717 where: short stacking energy: -151.688 Base-Backbone interact. energy: -0.337 local terms energy: -151.428730 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -534.929434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.929434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.062739 (E_RNA) where: Base-Base interactions energy: -382.689 where: short stacking energy: -149.570 Base-Backbone interact. energy: -0.130 local terms energy: -152.243516 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -49.888 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: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -516.214995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.214995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.360257 (E_RNA) where: Base-Base interactions energy: -374.815 where: short stacking energy: -138.529 Base-Backbone interact. energy: -0.123 local terms energy: -141.422642 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -42.612 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: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -516.487449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.487449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.994246 (E_RNA) where: Base-Base interactions energy: -377.297 where: short stacking energy: -148.436 Base-Backbone interact. energy: 0.211 local terms energy: -139.908860 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -517.257758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.257758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.607659 (E_RNA) where: Base-Base interactions energy: -374.378 where: short stacking energy: -141.570 Base-Backbone interact. energy: 0.971 local terms energy: -144.201196 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -44.842 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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -496.203544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.203544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.120336 (E_RNA) where: Base-Base interactions energy: -360.418 where: short stacking energy: -136.885 Base-Backbone interact. energy: -0.187 local terms energy: -136.515294 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -42.859 Dist. restrs. and SS energy: 0.917 (S_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: 378 Temperature: 0.900000 Total energy: -566.502363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.502363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.752348 (E_RNA) where: Base-Base interactions energy: -405.405 where: short stacking energy: -157.918 Base-Backbone interact. energy: -0.078 local terms energy: -161.269465 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -48.374 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: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -559.395525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.395525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.691393 (E_RNA) where: Base-Base interactions energy: -402.627 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.086 local terms energy: -156.978449 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -44.239 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: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -551.860773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.860773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.383041 (E_RNA) where: Base-Base interactions energy: -395.830 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.182 local terms energy: -156.370248 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -48.200 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: 4, replica: 5 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -546.987589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.987589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.134919 (E_RNA) where: Base-Base interactions energy: -407.604 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.093 local terms energy: -139.437820 where: bonds (distance) C4'-P energy: -21.301 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -45.325 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: 378 Temperature: 1.100000 Total energy: -537.503156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.503156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.809855 (E_RNA) where: Base-Base interactions energy: -385.045 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.055 local terms energy: -152.709212 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -48.044 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: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -548.187715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.187715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.543615 (E_RNA) where: Base-Base interactions energy: -404.105 where: short stacking energy: -155.923 Base-Backbone interact. energy: 0.347 local terms energy: -144.786150 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -531.006126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.006126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.140055 (E_RNA) where: Base-Base interactions energy: -385.841 where: short stacking energy: -145.326 Base-Backbone interact. energy: -0.007 local terms energy: -145.292835 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -43.349 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: 378 Temperature: 1.250000 Total energy: -521.054387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.054387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.259927 (E_RNA) where: Base-Base interactions energy: -379.479 where: short stacking energy: -146.907 Base-Backbone interact. energy: -0.093 local terms energy: -141.687737 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -49.776 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: 378 Temperature: 1.300000 Total energy: -516.509505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.509505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.216829 (E_RNA) where: Base-Base interactions energy: -380.282 where: short stacking energy: -149.021 Base-Backbone interact. energy: -0.194 local terms energy: -136.741116 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -45.085 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -504.109765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.109765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.882305 (E_RNA) where: Base-Base interactions energy: -363.502 where: short stacking energy: -142.726 Base-Backbone interact. energy: -0.023 local terms energy: -141.357724 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -44.908 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: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -573.970572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.970572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.033901 (E_RNA) where: Base-Base interactions energy: -408.763 where: short stacking energy: -162.243 Base-Backbone interact. energy: -0.360 local terms energy: -164.910546 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -47.601 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: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -556.547299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.547299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.040617 (E_RNA) where: Base-Base interactions energy: -399.753 where: short stacking energy: -149.188 Base-Backbone interact. energy: -0.101 local terms energy: -157.186438 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -21.429 tors. eta vs tors. theta energy: -46.909 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: 3, replica: 4 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -551.115980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.115980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.223119 (E_RNA) where: Base-Base interactions energy: -392.124 where: short stacking energy: -150.748 Base-Backbone interact. energy: -0.046 local terms energy: -159.052741 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -34.321 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -46.666 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: 379 Temperature: 1.050000 Total energy: -549.504762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.504762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.888439 (E_RNA) where: Base-Base interactions energy: -397.603 where: short stacking energy: -154.348 Base-Backbone interact. energy: -0.047 local terms energy: -152.238720 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -49.802 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: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -549.976649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.976649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.335230 (E_RNA) where: Base-Base interactions energy: -397.858 where: short stacking energy: -153.181 Base-Backbone interact. energy: -0.010 local terms energy: -152.468056 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -47.690 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: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -534.454367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.454367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.631873 (E_RNA) where: Base-Base interactions energy: -394.384 where: short stacking energy: -156.519 Base-Backbone interact. energy: -0.019 local terms energy: -140.228351 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -42.294 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: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -528.653326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.653326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.165266 (E_RNA) where: Base-Base interactions energy: -384.806 where: short stacking energy: -142.336 Base-Backbone interact. energy: -1.157 local terms energy: -143.201966 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -41.613 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -529.406935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.406935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.001563 (E_RNA) where: Base-Base interactions energy: -383.896 where: short stacking energy: -152.021 Base-Backbone interact. energy: -0.007 local terms energy: -146.099475 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -507.100360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.100360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.252683 (E_RNA) where: Base-Base interactions energy: -364.266 where: short stacking energy: -135.145 Base-Backbone interact. energy: 0.525 local terms energy: -143.511707 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -44.326 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: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -518.234113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.234113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.777449 (E_RNA) where: Base-Base interactions energy: -374.647 where: short stacking energy: -144.822 Base-Backbone interact. energy: -0.242 local terms energy: -143.888239 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -578.396415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.396415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.638232 (E_RNA) where: Base-Base interactions energy: -414.241 where: short stacking energy: -161.491 Base-Backbone interact. energy: -0.005 local terms energy: -164.392344 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -48.823 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: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -564.928605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.928605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.437180 (E_RNA) where: Base-Base interactions energy: -414.274 where: short stacking energy: -165.047 Base-Backbone interact. energy: -0.079 local terms energy: -151.084536 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -557.523319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.523319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.647317 (E_RNA) where: Base-Base interactions energy: -402.666 where: short stacking energy: -155.178 Base-Backbone interact. energy: 0.169 local terms energy: -155.150444 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -46.269 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: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -544.398374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.398374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.762600 (E_RNA) where: Base-Base interactions energy: -392.029 where: short stacking energy: -155.737 Base-Backbone interact. energy: -0.070 local terms energy: -152.663752 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -542.924473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.924473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.505401 (E_RNA) where: Base-Base interactions energy: -387.446 where: short stacking energy: -147.852 Base-Backbone interact. energy: -0.003 local terms energy: -156.056558 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -534.104294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.104294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.363571 (E_RNA) where: Base-Base interactions energy: -382.912 where: short stacking energy: -147.150 Base-Backbone interact. energy: -0.575 local terms energy: -150.875897 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -46.816 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: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -531.702986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.702986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.831864 (E_RNA) where: Base-Base interactions energy: -374.951 where: short stacking energy: -156.753 Base-Backbone interact. energy: 0.081 local terms energy: -156.961893 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -47.485 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: 380 Temperature: 1.250000 Total energy: -506.418844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.418844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.145243 (E_RNA) where: Base-Base interactions energy: -378.397 where: short stacking energy: -145.909 Base-Backbone interact. energy: -0.175 local terms energy: -128.572966 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -510.365327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.365327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.632850 (E_RNA) where: Base-Base interactions energy: -378.301 where: short stacking energy: -145.857 Base-Backbone interact. energy: -0.058 local terms energy: -132.273171 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -45.063 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -500.999093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.999093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.506172 (E_RNA) where: Base-Base interactions energy: -364.149 where: short stacking energy: -138.576 Base-Backbone interact. energy: 2.548 local terms energy: -139.904946 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -43.427 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -569.758145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.758145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.991276 (E_RNA) where: Base-Base interactions energy: -405.898 where: short stacking energy: -156.449 Base-Backbone interact. energy: -0.195 local terms energy: -163.898764 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -48.448 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: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -562.550962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.550962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.705818 (E_RNA) where: Base-Base interactions energy: -405.353 where: short stacking energy: -159.271 Base-Backbone interact. energy: -0.060 local terms energy: -157.293019 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -48.370 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: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -563.695006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.695006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.118788 (E_RNA) where: Base-Base interactions energy: -404.973 where: short stacking energy: -161.190 Base-Backbone interact. energy: -0.322 local terms energy: -158.823257 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -545.988152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.988152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.264244 (E_RNA) where: Base-Base interactions energy: -388.379 where: short stacking energy: -153.394 Base-Backbone interact. energy: -0.144 local terms energy: -157.740755 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -46.235 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: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -551.343731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.343731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.827169 (E_RNA) where: Base-Base interactions energy: -388.123 where: short stacking energy: -153.629 Base-Backbone interact. energy: 1.160 local terms energy: -164.864444 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -25.111 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -534.305971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.305971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.825954 (E_RNA) where: Base-Base interactions energy: -381.941 where: short stacking energy: -150.101 Base-Backbone interact. energy: -0.080 local terms energy: -152.805103 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -532.584896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.584896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.049455 (E_RNA) where: Base-Base interactions energy: -377.264 where: short stacking energy: -145.801 Base-Backbone interact. energy: -0.007 local terms energy: -155.777866 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -49.053 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: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -539.964948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.964948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.163668 (E_RNA) where: Base-Base interactions energy: -389.715 where: short stacking energy: -149.983 Base-Backbone interact. energy: -0.396 local terms energy: -150.052551 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -47.950 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -513.638307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.638307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.406325 (E_RNA) where: Base-Base interactions energy: -384.700 where: short stacking energy: -149.121 Base-Backbone interact. energy: -0.013 local terms energy: -129.693911 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -507.063100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.063100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.648957 (E_RNA) where: Base-Base interactions energy: -366.351 where: short stacking energy: -141.773 Base-Backbone interact. energy: -0.056 local terms energy: -141.242302 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -43.553 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: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -577.656479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.656479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.830387 (E_RNA) where: Base-Base interactions energy: -415.041 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.074 local terms energy: -162.715015 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -46.152 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: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -557.594329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.594329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.945488 (E_RNA) where: Base-Base interactions energy: -394.987 where: short stacking energy: -154.509 Base-Backbone interact. energy: -0.199 local terms energy: -162.759871 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -557.492169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.492169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.780918 (E_RNA) where: Base-Base interactions energy: -401.744 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.004 local terms energy: -156.032655 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -44.411 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: 4, replica: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -544.145325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.145325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.451571 (E_RNA) where: Base-Base interactions energy: -396.091 where: short stacking energy: -151.507 Base-Backbone interact. energy: -0.018 local terms energy: -148.342915 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -48.639 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: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -538.914364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.914364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.314330 (E_RNA) where: Base-Base interactions energy: -391.038 where: short stacking energy: -153.728 Base-Backbone interact. energy: -0.110 local terms energy: -148.166158 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -45.649 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: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -539.347270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.347270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.700471 (E_RNA) where: Base-Base interactions energy: -394.149 where: short stacking energy: -156.500 Base-Backbone interact. energy: -0.009 local terms energy: -145.542412 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -527.472362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.472362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.776294 (E_RNA) where: Base-Base interactions energy: -378.383 where: short stacking energy: -147.969 Base-Backbone interact. energy: -0.334 local terms energy: -149.059532 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -45.290 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: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -516.547470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.547470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.142357 (E_RNA) where: Base-Base interactions energy: -373.350 where: short stacking energy: -142.470 Base-Backbone interact. energy: 0.422 local terms energy: -144.214533 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -42.609 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -516.365684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.365684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.534109 (E_RNA) where: Base-Base interactions energy: -379.097 where: short stacking energy: -146.825 Base-Backbone interact. energy: -0.007 local terms energy: -138.430167 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -508.953537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.953537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.128848 (E_RNA) where: Base-Base interactions energy: -381.737 where: short stacking energy: -141.596 Base-Backbone interact. energy: -0.004 local terms energy: -127.388171 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -44.701 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: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -576.568822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.568822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.713260 (E_RNA) where: Base-Base interactions energy: -407.068 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.034 local terms energy: -169.610892 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -32.055 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -49.222 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: 383 Temperature: 0.950000 Total energy: -568.890129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.890129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.223868 (E_RNA) where: Base-Base interactions energy: -405.507 where: short stacking energy: -157.208 Base-Backbone interact. energy: 0.434 local terms energy: -164.150379 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -561.822451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.822451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.951011 (E_RNA) where: Base-Base interactions energy: -412.736 where: short stacking energy: -160.360 Base-Backbone interact. energy: -0.048 local terms energy: -149.167891 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -44.313 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: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -554.548062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.548062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.592847 (E_RNA) where: Base-Base interactions energy: -403.889 where: short stacking energy: -152.964 Base-Backbone interact. energy: -0.297 local terms energy: -150.406455 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -46.676 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: 383 Temperature: 1.100000 Total energy: -544.451589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.451589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.674432 (E_RNA) where: Base-Base interactions energy: -391.912 where: short stacking energy: -145.172 Base-Backbone interact. energy: -0.321 local terms energy: -152.441833 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -46.976 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: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -543.979941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.979941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.191637 (E_RNA) where: Base-Base interactions energy: -391.183 where: short stacking energy: -151.859 Base-Backbone interact. energy: 1.057 local terms energy: -154.065005 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -47.087 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -530.614135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.614135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.134819 (E_RNA) where: Base-Base interactions energy: -379.933 where: short stacking energy: -149.026 Base-Backbone interact. energy: -0.001 local terms energy: -151.200298 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -524.326261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.326261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.405433 (E_RNA) where: Base-Base interactions energy: -382.723 where: short stacking energy: -148.148 Base-Backbone interact. energy: -0.092 local terms energy: -141.590758 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -46.010 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: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -519.561359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.561359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.089721 (E_RNA) where: Base-Base interactions energy: -379.276 where: short stacking energy: -147.532 Base-Backbone interact. energy: -0.021 local terms energy: -140.792775 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -510.014566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.014566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.409105 (E_RNA) where: Base-Base interactions energy: -356.681 where: short stacking energy: -133.906 Base-Backbone interact. energy: -0.001 local terms energy: -153.726785 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -41.832 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -575.623358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.623358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.741505 (E_RNA) where: Base-Base interactions energy: -408.107 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.144 local terms energy: -167.491415 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -50.252 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: 384 Temperature: 0.950000 Total energy: -562.126811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.126811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.661230 (E_RNA) where: Base-Base interactions energy: -406.593 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.003 local terms energy: -156.065164 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -46.414 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -557.193907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.193907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.457454 (E_RNA) where: Base-Base interactions energy: -399.032 where: short stacking energy: -151.641 Base-Backbone interact. energy: -0.011 local terms energy: -158.414226 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -51.429 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: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -554.145633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.145633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.492612 (E_RNA) where: Base-Base interactions energy: -396.057 where: short stacking energy: -152.183 Base-Backbone interact. energy: -0.610 local terms energy: -157.824901 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -50.676 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: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -543.530136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.530136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.657868 (E_RNA) where: Base-Base interactions energy: -396.537 where: short stacking energy: -150.725 Base-Backbone interact. energy: -0.107 local terms energy: -147.014159 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -45.740 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: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -533.576644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.576644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.753593 (E_RNA) where: Base-Base interactions energy: -391.190 where: short stacking energy: -148.891 Base-Backbone interact. energy: -0.381 local terms energy: -142.182649 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -537.515859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.515859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.912081 (E_RNA) where: Base-Base interactions energy: -387.406 where: short stacking energy: -152.786 Base-Backbone interact. energy: -1.279 local terms energy: -149.226609 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -45.031 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: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -525.935084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.935084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.062999 (E_RNA) where: Base-Base interactions energy: -374.666 where: short stacking energy: -142.424 Base-Backbone interact. energy: -0.083 local terms energy: -151.313184 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -44.150 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: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -513.621184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.621184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.429710 (E_RNA) where: Base-Base interactions energy: -375.899 where: short stacking energy: -153.422 Base-Backbone interact. energy: -0.009 local terms energy: -138.521390 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -511.023498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.023498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.389822 (E_RNA) where: Base-Base interactions energy: -372.507 where: short stacking energy: -145.914 Base-Backbone interact. energy: -0.003 local terms energy: -138.879870 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -44.085 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -571.340491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.340491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.722423 (E_RNA) where: Base-Base interactions energy: -415.077 where: short stacking energy: -163.421 Base-Backbone interact. energy: -0.160 local terms energy: -156.485304 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -561.250134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.250134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.480606 (E_RNA) where: Base-Base interactions energy: -402.153 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.360 local terms energy: -158.967027 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -563.529213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.529213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.710467 (E_RNA) where: Base-Base interactions energy: -406.935 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.122 local terms energy: -156.653612 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -48.774 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: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -550.383197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.383197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.861962 (E_RNA) where: Base-Base interactions energy: -410.609 where: short stacking energy: -160.373 Base-Backbone interact. energy: -0.074 local terms energy: -140.178215 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -45.700 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -550.946563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.946563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.605911 (E_RNA) where: Base-Base interactions energy: -386.239 where: short stacking energy: -154.183 Base-Backbone interact. energy: -0.852 local terms energy: -164.515153 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -44.828 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -540.903147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.903147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.578275 (E_RNA) where: Base-Base interactions energy: -383.906 where: short stacking energy: -151.398 Base-Backbone interact. energy: -0.003 local terms energy: -157.669729 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -47.014 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -538.764747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.764747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.320460 (E_RNA) where: Base-Base interactions energy: -381.455 where: short stacking energy: -145.151 Base-Backbone interact. energy: -0.014 local terms energy: -157.851659 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -525.151346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.151346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.667262 (E_RNA) where: Base-Base interactions energy: -380.548 where: short stacking energy: -149.161 Base-Backbone interact. energy: 0.798 local terms energy: -145.918121 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -506.493804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.493804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.301125 (E_RNA) where: Base-Base interactions energy: -375.487 where: short stacking energy: -152.640 Base-Backbone interact. energy: -0.086 local terms energy: -131.727941 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -521.462593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.462593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.195921 (E_RNA) where: Base-Base interactions energy: -371.063 where: short stacking energy: -148.019 Base-Backbone interact. energy: -0.005 local terms energy: -151.127655 where: bonds (distance) C4'-P energy: -25.372 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -569.162601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.162601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.342309 (E_RNA) where: Base-Base interactions energy: -404.689 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.337 local terms energy: -164.316453 where: bonds (distance) C4'-P energy: -29.591 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -48.372 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: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -565.750945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.750945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.332517 (E_RNA) where: Base-Base interactions energy: -401.800 where: short stacking energy: -156.651 Base-Backbone interact. energy: -0.012 local terms energy: -164.519828 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -558.061797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.061797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.152057 (E_RNA) where: Base-Base interactions energy: -397.453 where: short stacking energy: -150.763 Base-Backbone interact. energy: -0.057 local terms energy: -160.642222 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -50.086 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: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -547.485829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.485829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.217030 (E_RNA) where: Base-Base interactions energy: -387.106 where: short stacking energy: -147.716 Base-Backbone interact. energy: 0.076 local terms energy: -161.187580 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -542.359032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.359032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.753193 (E_RNA) where: Base-Base interactions energy: -383.432 where: short stacking energy: -145.998 Base-Backbone interact. energy: -0.011 local terms energy: -159.310405 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -49.428 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -537.790410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.790410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.941612 (E_RNA) where: Base-Base interactions energy: -395.565 where: short stacking energy: -149.978 Base-Backbone interact. energy: -0.293 local terms energy: -142.083698 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -47.841 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: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -524.490331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.490331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.952295 (E_RNA) where: Base-Base interactions energy: -378.605 where: short stacking energy: -148.798 Base-Backbone interact. energy: -0.117 local terms energy: -146.230630 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -46.214 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: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -522.785796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.785796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.052518 (E_RNA) where: Base-Base interactions energy: -376.414 where: short stacking energy: -144.982 Base-Backbone interact. energy: -0.342 local terms energy: -146.295820 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -47.614 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: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -521.713025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.713025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.929815 (E_RNA) where: Base-Base interactions energy: -377.901 where: short stacking energy: -144.467 Base-Backbone interact. energy: -0.120 local terms energy: -143.908506 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -512.435071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.435071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.065554 (E_RNA) where: Base-Base interactions energy: -376.387 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.211 local terms energy: -136.467426 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -567.708435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.708435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.184021 (E_RNA) where: Base-Base interactions energy: -401.901 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.055 local terms energy: -166.228045 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -564.716540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.716540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.269816 (E_RNA) where: Base-Base interactions energy: -403.966 where: short stacking energy: -158.722 Base-Backbone interact. energy: 0.350 local terms energy: -161.653904 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -556.073495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.073495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.226520 (E_RNA) where: Base-Base interactions energy: -396.558 where: short stacking energy: -154.331 Base-Backbone interact. energy: -0.000 local terms energy: -159.668341 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -48.151 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: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -554.934601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.934601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.148144 (E_RNA) where: Base-Base interactions energy: -404.602 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.198 local terms energy: -150.347670 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -49.451 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: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -540.903732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.903732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.183575 (E_RNA) where: Base-Base interactions energy: -394.602 where: short stacking energy: -157.426 Base-Backbone interact. energy: -0.042 local terms energy: -146.539864 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -550.750713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.750713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.563230 (E_RNA) where: Base-Base interactions energy: -396.071 where: short stacking energy: -162.794 Base-Backbone interact. energy: -0.012 local terms energy: -155.479908 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -533.304911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.304911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.056796 (E_RNA) where: Base-Base interactions energy: -387.742 where: short stacking energy: -153.618 Base-Backbone interact. energy: -0.090 local terms energy: -146.224649 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -46.835 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -520.276654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.276654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.085540 (E_RNA) where: Base-Base interactions energy: -382.715 where: short stacking energy: -150.126 Base-Backbone interact. energy: -0.030 local terms energy: -138.340119 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -514.145441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.145441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.780931 (E_RNA) where: Base-Base interactions energy: -382.904 where: short stacking energy: -149.814 Base-Backbone interact. energy: -1.249 local terms energy: -130.627483 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -498.570878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.570878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.996425 (E_RNA) where: Base-Base interactions energy: -361.436 where: short stacking energy: -147.232 Base-Backbone interact. energy: -0.612 local terms energy: -136.948650 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -42.494 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: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -565.442848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.442848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.721925 (E_RNA) where: Base-Base interactions energy: -402.945 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.084 local terms energy: -162.692913 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -46.897 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: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -558.140718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.140718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.572255 (E_RNA) where: Base-Base interactions energy: -393.753 where: short stacking energy: -155.356 Base-Backbone interact. energy: -0.151 local terms energy: -164.667921 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -555.171713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.171713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.422006 (E_RNA) where: Base-Base interactions energy: -396.768 where: short stacking energy: -153.828 Base-Backbone interact. energy: 0.065 local terms energy: -158.718447 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -45.524 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: 388 Temperature: 1.050000 Total energy: -549.518695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.518695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.123873 (E_RNA) where: Base-Base interactions energy: -388.746 where: short stacking energy: -150.332 Base-Backbone interact. energy: -0.002 local terms energy: -161.376109 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -542.523188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.523188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.632219 (E_RNA) where: Base-Base interactions energy: -395.652 where: short stacking energy: -158.934 Base-Backbone interact. energy: -0.003 local terms energy: -146.977445 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -46.472 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: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -538.142613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.142613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.227201 (E_RNA) where: Base-Base interactions energy: -398.500 where: short stacking energy: -154.318 Base-Backbone interact. energy: -0.001 local terms energy: -139.725594 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -44.759 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: 388 Temperature: 1.200000 Total energy: -533.445846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.445846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.595498 (E_RNA) where: Base-Base interactions energy: -384.248 where: short stacking energy: -156.500 Base-Backbone interact. energy: -0.015 local terms energy: -149.332375 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -44.416 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: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -530.559994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.559994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.008595 (E_RNA) where: Base-Base interactions energy: -378.273 where: short stacking energy: -148.570 Base-Backbone interact. energy: -0.023 local terms energy: -152.712083 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -31.774 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -520.079666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.079666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.642635 (E_RNA) where: Base-Base interactions energy: -381.561 where: short stacking energy: -149.982 Base-Backbone interact. energy: -0.107 local terms energy: -138.974554 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -44.647 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: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -512.915180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.915180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.189956 (E_RNA) where: Base-Base interactions energy: -378.301 where: short stacking energy: -149.802 Base-Backbone interact. energy: -0.098 local terms energy: -134.790290 where: bonds (distance) C4'-P energy: -9.944 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -48.234 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: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -566.864788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.864788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.997080 (E_RNA) where: Base-Base interactions energy: -410.873 where: short stacking energy: -161.998 Base-Backbone interact. energy: -0.158 local terms energy: -155.965234 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -46.607 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: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -562.860498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.860498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.984814 (E_RNA) where: Base-Base interactions energy: -397.709 where: short stacking energy: -154.304 Base-Backbone interact. energy: -0.018 local terms energy: -165.258331 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -45.615 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: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -557.598491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.598491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.893220 (E_RNA) where: Base-Base interactions energy: -407.221 where: short stacking energy: -162.656 Base-Backbone interact. energy: -0.038 local terms energy: -150.634423 where: bonds (distance) C4'-P energy: -33.321 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -46.813 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: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -550.026898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.026898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.571009 (E_RNA) where: Base-Base interactions energy: -395.220 where: short stacking energy: -157.876 Base-Backbone interact. energy: -0.121 local terms energy: -155.229572 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -544.241973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.241973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.363767 (E_RNA) where: Base-Base interactions energy: -393.916 where: short stacking energy: -153.246 Base-Backbone interact. energy: -0.035 local terms energy: -150.413206 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -46.729 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: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -542.285164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.285164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.434565 (E_RNA) where: Base-Base interactions energy: -393.751 where: short stacking energy: -154.493 Base-Backbone interact. energy: -0.004 local terms energy: -148.678755 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -47.934 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: 389 Temperature: 1.200000 Total energy: -532.368890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.368890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.622019 (E_RNA) where: Base-Base interactions energy: -390.598 where: short stacking energy: -148.040 Base-Backbone interact. energy: -0.500 local terms energy: -141.524282 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -45.534 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: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -528.015822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.015822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.255657 (E_RNA) where: Base-Base interactions energy: -377.653 where: short stacking energy: -144.365 Base-Backbone interact. energy: -0.008 local terms energy: -150.594991 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -44.072 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: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -524.718184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.718184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.982916 (E_RNA) where: Base-Base interactions energy: -380.352 where: short stacking energy: -145.596 Base-Backbone interact. energy: -0.010 local terms energy: -144.620931 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -46.936 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: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -500.865886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.865886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.175008 (E_RNA) where: Base-Base interactions energy: -357.642 where: short stacking energy: -142.191 Base-Backbone interact. energy: -0.002 local terms energy: -143.531491 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -48.632 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: 390 Temperature: 0.900000 Total energy: -567.664708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.664708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.817516 (E_RNA) where: Base-Base interactions energy: -402.598 where: short stacking energy: -157.140 Base-Backbone interact. energy: -0.003 local terms energy: -165.216748 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -50.258 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: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -561.679307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.679307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.059022 (E_RNA) where: Base-Base interactions energy: -402.826 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.090 local terms energy: -159.142471 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -556.814514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.814514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.301869 (E_RNA) where: Base-Base interactions energy: -404.887 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.129 local terms energy: -152.285684 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -551.067118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.067118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.299070 (E_RNA) where: Base-Base interactions energy: -395.182 where: short stacking energy: -149.322 Base-Backbone interact. energy: -0.002 local terms energy: -156.115205 where: bonds (distance) C4'-P energy: -33.392 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -45.497 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -544.861187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.861187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.250706 (E_RNA) where: Base-Base interactions energy: -386.088 where: short stacking energy: -153.665 Base-Backbone interact. energy: -0.003 local terms energy: -159.159996 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -46.080 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: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -541.520358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.520358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.704232 (E_RNA) where: Base-Base interactions energy: -387.307 where: short stacking energy: -154.172 Base-Backbone interact. energy: -0.083 local terms energy: -154.314424 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -21.090 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -523.647963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.647963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.027427 (E_RNA) where: Base-Base interactions energy: -377.387 where: short stacking energy: -147.335 Base-Backbone interact. energy: -0.354 local terms energy: -146.286434 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -44.266 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: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -526.797016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.797016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.225897 (E_RNA) where: Base-Base interactions energy: -382.632 where: short stacking energy: -146.010 Base-Backbone interact. energy: -0.061 local terms energy: -144.533098 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -46.987 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: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -519.034684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.034684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.204902 (E_RNA) where: Base-Base interactions energy: -374.473 where: short stacking energy: -144.958 Base-Backbone interact. energy: -0.398 local terms energy: -144.333918 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -44.763 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: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -500.402376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.402376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.191247 (E_RNA) where: Base-Base interactions energy: -362.408 where: short stacking energy: -139.745 Base-Backbone interact. energy: -0.004 local terms energy: -138.779043 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -568.672055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.672055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.063582 (E_RNA) where: Base-Base interactions energy: -399.977 where: short stacking energy: -159.554 Base-Backbone interact. energy: -0.033 local terms energy: -169.053628 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -34.757 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -49.585 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: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -564.612175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.612175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.925255 (E_RNA) where: Base-Base interactions energy: -404.642 where: short stacking energy: -155.203 Base-Backbone interact. energy: 0.285 local terms energy: -160.568921 where: bonds (distance) C4'-P energy: -31.981 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -46.725 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: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -560.235131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.235131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.313477 (E_RNA) where: Base-Base interactions energy: -391.063 where: short stacking energy: -151.730 Base-Backbone interact. energy: -0.244 local terms energy: -169.006417 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -45.192 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: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -544.877363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.877363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.903860 (E_RNA) where: Base-Base interactions energy: -394.881 where: short stacking energy: -149.892 Base-Backbone interact. energy: -0.007 local terms energy: -150.016147 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -43.566 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: 391 Temperature: 1.100000 Total energy: -548.663389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.663389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.314729 (E_RNA) where: Base-Base interactions energy: -392.270 where: short stacking energy: -153.767 Base-Backbone interact. energy: 0.555 local terms energy: -157.598908 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -538.724452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.724452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.879707 (E_RNA) where: Base-Base interactions energy: -384.594 where: short stacking energy: -147.939 Base-Backbone interact. energy: 1.497 local terms energy: -155.782783 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -46.213 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: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -525.308354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.308354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.564124 (E_RNA) where: Base-Base interactions energy: -385.268 where: short stacking energy: -150.728 Base-Backbone interact. energy: -0.019 local terms energy: -140.276714 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -45.072 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: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -529.629725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.629725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.968946 (E_RNA) where: Base-Base interactions energy: -403.404 where: short stacking energy: -157.767 Base-Backbone interact. energy: -0.011 local terms energy: -126.554341 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -43.300 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -523.933659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.933659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.265527 (E_RNA) where: Base-Base interactions energy: -373.324 where: short stacking energy: -145.417 Base-Backbone interact. energy: -0.211 local terms energy: -150.730014 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -46.995 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: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -503.906095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.906095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.376459 (E_RNA) where: Base-Base interactions energy: -366.031 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.044 local terms energy: -139.301496 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: 1.470 (S_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: 392 Temperature: 0.900000 Total energy: -569.864178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.864178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.954602 (E_RNA) where: Base-Base interactions energy: -408.181 where: short stacking energy: -162.449 Base-Backbone interact. energy: -0.184 local terms energy: -161.589986 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -48.303 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: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -560.626516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.626516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.951395 (E_RNA) where: Base-Base interactions energy: -399.235 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.019 local terms energy: -161.697371 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -48.384 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: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -562.865186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.865186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.071853 (E_RNA) where: Base-Base interactions energy: -399.636 where: short stacking energy: -153.149 Base-Backbone interact. energy: -0.307 local terms energy: -163.128522 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -29.430 tors. eta vs tors. theta energy: -47.150 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: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -559.069266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.069266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.326959 (E_RNA) where: Base-Base interactions energy: -398.605 where: short stacking energy: -155.961 Base-Backbone interact. energy: -0.086 local terms energy: -160.635744 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -49.525 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: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -551.316431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.316431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.668250 (E_RNA) where: Base-Base interactions energy: -396.279 where: short stacking energy: -154.996 Base-Backbone interact. energy: -0.006 local terms energy: -155.383688 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -536.470029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.470029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.145876 (E_RNA) where: Base-Base interactions energy: -388.888 where: short stacking energy: -161.168 Base-Backbone interact. energy: -0.110 local terms energy: -148.147534 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.676 (S_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: 392 Temperature: 1.200000 Total energy: -533.159375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.159375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.699624 (E_RNA) where: Base-Base interactions energy: -389.861 where: short stacking energy: -151.737 Base-Backbone interact. energy: -0.202 local terms energy: -143.636552 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -530.015921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.015921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.345477 (E_RNA) where: Base-Base interactions energy: -387.990 where: short stacking energy: -151.307 Base-Backbone interact. energy: -0.067 local terms energy: -142.288453 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -45.859 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: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -519.966105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.966105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.476122 (E_RNA) where: Base-Base interactions energy: -375.491 where: short stacking energy: -143.929 Base-Backbone interact. energy: -0.132 local terms energy: -144.853351 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -515.003970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.003970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.529082 (E_RNA) where: Base-Base interactions energy: -366.640 where: short stacking energy: -150.939 Base-Backbone interact. energy: -0.641 local terms energy: -148.247305 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -563.852131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.852131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.944835 (E_RNA) where: Base-Base interactions energy: -406.672 where: short stacking energy: -158.161 Base-Backbone interact. energy: -0.230 local terms energy: -157.042981 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -48.672 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: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -559.317915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.317915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.585776 (E_RNA) where: Base-Base interactions energy: -401.276 where: short stacking energy: -157.388 Base-Backbone interact. energy: -0.000 local terms energy: -158.309614 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -49.210 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: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -560.690823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.690823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.829189 (E_RNA) where: Base-Base interactions energy: -395.496 where: short stacking energy: -152.099 Base-Backbone interact. energy: -0.003 local terms energy: -165.330462 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -28.715 tors. eta vs tors. theta energy: -47.360 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: 393 Temperature: 1.050000 Total energy: -548.868623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.868623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.024850 (E_RNA) where: Base-Base interactions energy: -395.385 where: short stacking energy: -152.148 Base-Backbone interact. energy: 1.048 local terms energy: -154.687262 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -47.862 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: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -549.392597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.392597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.601933 (E_RNA) where: Base-Base interactions energy: -401.268 where: short stacking energy: -158.956 Base-Backbone interact. energy: -0.081 local terms energy: -148.253240 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -48.003 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: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -532.654753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.654753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.706304 (E_RNA) where: Base-Base interactions energy: -387.198 where: short stacking energy: -143.733 Base-Backbone interact. energy: -0.137 local terms energy: -145.371586 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -47.916 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: 1 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -528.913369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.913369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.408303 (E_RNA) where: Base-Base interactions energy: -380.920 where: short stacking energy: -148.669 Base-Backbone interact. energy: -0.158 local terms energy: -148.329832 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -517.973757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.973757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.361456 (E_RNA) where: Base-Base interactions energy: -385.499 where: short stacking energy: -151.831 Base-Backbone interact. energy: -0.009 local terms energy: -132.853585 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -45.205 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -520.509056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.509056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.730250 (E_RNA) where: Base-Base interactions energy: -374.014 where: short stacking energy: -147.019 Base-Backbone interact. energy: -0.076 local terms energy: -146.640933 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -501.613602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.613602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.935875 (E_RNA) where: Base-Base interactions energy: -372.534 where: short stacking energy: -144.403 Base-Backbone interact. energy: -0.074 local terms energy: -130.327850 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: 1.322 (S_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: 394 Temperature: 0.900000 Total energy: -577.750375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.750375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.017390 (E_RNA) where: Base-Base interactions energy: -406.697 where: short stacking energy: -163.069 Base-Backbone interact. energy: -0.090 local terms energy: -171.231107 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -48.605 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: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -567.365186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.365186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.639234 (E_RNA) where: Base-Base interactions energy: -399.620 where: short stacking energy: -155.403 Base-Backbone interact. energy: -0.126 local terms energy: -167.893390 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -27.464 tors. eta vs tors. theta energy: -46.610 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -558.521343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.521343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.732370 (E_RNA) where: Base-Base interactions energy: -405.282 where: short stacking energy: -156.729 Base-Backbone interact. energy: -0.001 local terms energy: -153.449067 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -554.051212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.051212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.324275 (E_RNA) where: Base-Base interactions energy: -398.642 where: short stacking energy: -158.291 Base-Backbone interact. energy: -0.073 local terms energy: -155.610039 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -48.363 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: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -550.460243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.460243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.690463 (E_RNA) where: Base-Base interactions energy: -393.779 where: short stacking energy: -152.066 Base-Backbone interact. energy: -0.239 local terms energy: -156.672541 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -46.555 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: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -542.664579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.664579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.115942 (E_RNA) where: Base-Base interactions energy: -387.055 where: short stacking energy: -154.146 Base-Backbone interact. energy: -0.003 local terms energy: -156.058204 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -47.853 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: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -525.735610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.735610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.935888 (E_RNA) where: Base-Base interactions energy: -379.716 where: short stacking energy: -145.893 Base-Backbone interact. energy: -0.010 local terms energy: -146.209576 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -515.665336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.665336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.871652 (E_RNA) where: Base-Base interactions energy: -374.895 where: short stacking energy: -140.666 Base-Backbone interact. energy: -0.100 local terms energy: -140.876180 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -43.208 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: 394 Temperature: 1.300000 Total energy: -513.981948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.981948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.565117 (E_RNA) where: Base-Base interactions energy: -368.986 where: short stacking energy: -143.774 Base-Backbone interact. energy: -0.094 local terms energy: -145.485270 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -516.433874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.433874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.178977 (E_RNA) where: Base-Base interactions energy: -372.239 where: short stacking energy: -140.455 Base-Backbone interact. energy: -0.103 local terms energy: -144.837376 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -43.375 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -573.573625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.573625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.746022 (E_RNA) where: Base-Base interactions energy: -404.895 where: short stacking energy: -160.135 Base-Backbone interact. energy: 0.977 local terms energy: -169.828819 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -558.358606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.358606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.639042 (E_RNA) where: Base-Base interactions energy: -398.501 where: short stacking energy: -160.755 Base-Backbone interact. energy: -0.011 local terms energy: -160.127178 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -47.713 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: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -556.917246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.917246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.109570 (E_RNA) where: Base-Base interactions energy: -400.106 where: short stacking energy: -157.342 Base-Backbone interact. energy: -0.863 local terms energy: -156.140300 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -548.743810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.743810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.181186 (E_RNA) where: Base-Base interactions energy: -402.164 where: short stacking energy: -157.882 Base-Backbone interact. energy: -0.084 local terms energy: -146.932597 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -559.408422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.408422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.622708 (E_RNA) where: Base-Base interactions energy: -403.534 where: short stacking energy: -157.573 Base-Backbone interact. energy: 2.009 local terms energy: -158.097315 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -50.481 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: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -524.521225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.521225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.013554 (E_RNA) where: Base-Base interactions energy: -387.932 where: short stacking energy: -152.541 Base-Backbone interact. energy: -0.047 local terms energy: -137.034566 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -537.659585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.659585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.284782 (E_RNA) where: Base-Base interactions energy: -390.913 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.005 local terms energy: -147.367112 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.625 (S_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: 395 Temperature: 1.250000 Total energy: -515.556771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.556771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.810715 (E_RNA) where: Base-Base interactions energy: -387.445 where: short stacking energy: -151.119 Base-Backbone interact. energy: -0.014 local terms energy: -128.352579 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -42.428 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: 9, replica: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -520.873794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.873794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.330231 (E_RNA) where: Base-Base interactions energy: -362.571 where: short stacking energy: -144.807 Base-Backbone interact. energy: -0.082 local terms energy: -158.677189 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -495.795165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.795165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.135500 (E_RNA) where: Base-Base interactions energy: -357.500 where: short stacking energy: -145.696 Base-Backbone interact. energy: -0.433 local terms energy: -139.202785 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -569.144388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.144388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.409023 (E_RNA) where: Base-Base interactions energy: -417.554 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.002 local terms energy: -151.852719 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -572.247436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.247436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.334515 (E_RNA) where: Base-Base interactions energy: -411.858 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.093 local terms energy: -160.383475 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -47.893 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: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -557.279377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.279377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.571954 (E_RNA) where: Base-Base interactions energy: -394.929 where: short stacking energy: -151.722 Base-Backbone interact. energy: -0.040 local terms energy: -162.602947 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -46.003 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: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -541.298973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.298973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.487318 (E_RNA) where: Base-Base interactions energy: -387.438 where: short stacking energy: -151.476 Base-Backbone interact. energy: -0.139 local terms energy: -153.910607 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -545.853401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.853401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.001002 (E_RNA) where: Base-Base interactions energy: -393.205 where: short stacking energy: -157.291 Base-Backbone interact. energy: -0.280 local terms energy: -152.515363 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -533.881395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.881395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.166355 (E_RNA) where: Base-Base interactions energy: -395.134 where: short stacking energy: -154.737 Base-Backbone interact. energy: 0.461 local terms energy: -139.493389 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -44.223 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: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -542.401721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.401721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.863086 (E_RNA) where: Base-Base interactions energy: -394.192 where: short stacking energy: -161.595 Base-Backbone interact. energy: -0.091 local terms energy: -148.580591 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -519.477926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.477926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.903195 (E_RNA) where: Base-Base interactions energy: -379.780 where: short stacking energy: -142.493 Base-Backbone interact. energy: -0.022 local terms energy: -140.100633 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -45.771 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: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -516.797570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.797570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.993073 (E_RNA) where: Base-Base interactions energy: -378.016 where: short stacking energy: -146.092 Base-Backbone interact. energy: -0.166 local terms energy: -138.811939 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -46.925 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: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -522.889064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.889064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.151166 (E_RNA) where: Base-Base interactions energy: -377.209 where: short stacking energy: -149.053 Base-Backbone interact. energy: -0.040 local terms energy: -145.902598 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -46.032 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: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -569.121939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.121939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.171412 (E_RNA) where: Base-Base interactions energy: -411.830 where: short stacking energy: -158.778 Base-Backbone interact. energy: -0.159 local terms energy: -157.181586 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -45.708 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -562.288680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.288680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.801349 (E_RNA) where: Base-Base interactions energy: -400.672 where: short stacking energy: -160.076 Base-Backbone interact. energy: 0.266 local terms energy: -162.395533 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -47.066 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -558.740501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.740501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.453150 (E_RNA) where: Base-Base interactions energy: -390.721 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.106 local terms energy: -168.626119 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -27.810 flat angles C4'-P-C4' energy: -34.357 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -546.307733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.307733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.719455 (E_RNA) where: Base-Base interactions energy: -392.117 where: short stacking energy: -151.940 Base-Backbone interact. energy: -0.134 local terms energy: -154.467753 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -46.333 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: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -547.492693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.492693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.625484 (E_RNA) where: Base-Base interactions energy: -388.335 where: short stacking energy: -151.165 Base-Backbone interact. energy: -0.660 local terms energy: -158.630152 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -46.132 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: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -538.073731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.073731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.487788 (E_RNA) where: Base-Base interactions energy: -382.575 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.022 local terms energy: -155.890597 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -49.059 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -529.057491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.057491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.295110 (E_RNA) where: Base-Base interactions energy: -382.855 where: short stacking energy: -146.612 Base-Backbone interact. energy: -0.148 local terms energy: -146.292689 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -47.024 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: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -523.541551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.541551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.678986 (E_RNA) where: Base-Base interactions energy: -381.202 where: short stacking energy: -151.676 Base-Backbone interact. energy: -0.004 local terms energy: -142.472682 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -44.953 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -514.474529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.474529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.716163 (E_RNA) where: Base-Base interactions energy: -377.870 where: short stacking energy: -150.648 Base-Backbone interact. energy: -0.055 local terms energy: -136.790679 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -40.372 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -504.265448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.265448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.654724 (E_RNA) where: Base-Base interactions energy: -366.041 where: short stacking energy: -137.140 Base-Backbone interact. energy: -0.001 local terms energy: -138.612136 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -43.931 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: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -558.376558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.376558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.750259 (E_RNA) where: Base-Base interactions energy: -398.525 where: short stacking energy: -153.462 Base-Backbone interact. energy: 0.000 local terms energy: -160.225570 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -47.295 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: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -566.660818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.660818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.987051 (E_RNA) where: Base-Base interactions energy: -410.221 where: short stacking energy: -161.276 Base-Backbone interact. energy: -0.012 local terms energy: -156.753911 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -48.953 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: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -561.186960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.186960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.588624 (E_RNA) where: Base-Base interactions energy: -397.755 where: short stacking energy: -155.129 Base-Backbone interact. energy: -0.084 local terms energy: -163.749872 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -47.037 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: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -553.046501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.046501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.483405 (E_RNA) where: Base-Base interactions energy: -407.141 where: short stacking energy: -159.190 Base-Backbone interact. energy: -0.049 local terms energy: -146.293606 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -47.715 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -548.347939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.347939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.438573 (E_RNA) where: Base-Base interactions energy: -392.283 where: short stacking energy: -153.591 Base-Backbone interact. energy: -0.006 local terms energy: -156.149391 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -537.672370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.672370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.165369 (E_RNA) where: Base-Base interactions energy: -385.669 where: short stacking energy: -151.841 Base-Backbone interact. energy: -0.013 local terms energy: -152.483667 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -26.638 tors. eta vs tors. theta energy: -46.724 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: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -524.046662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.046662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.391070 (E_RNA) where: Base-Base interactions energy: -376.678 where: short stacking energy: -147.930 Base-Backbone interact. energy: -0.071 local terms energy: -147.642988 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -48.308 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: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -528.839952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.839952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.124274 (E_RNA) where: Base-Base interactions energy: -369.613 where: short stacking energy: -145.413 Base-Backbone interact. energy: -0.049 local terms energy: -159.461875 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -47.315 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -509.404558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.404558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.648186 (E_RNA) where: Base-Base interactions energy: -359.193 where: short stacking energy: -136.987 Base-Backbone interact. energy: -0.221 local terms energy: -150.235006 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -24.535 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -499.994474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.994474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.366792 (E_RNA) where: Base-Base interactions energy: -364.770 where: short stacking energy: -132.878 Base-Backbone interact. energy: -0.163 local terms energy: -135.432916 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -38.367 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: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -566.123868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.123868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.242807 (E_RNA) where: Base-Base interactions energy: -404.950 where: short stacking energy: -152.901 Base-Backbone interact. energy: -0.063 local terms energy: -161.229496 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -32.730 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -572.368757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.368757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.600937 (E_RNA) where: Base-Base interactions energy: -415.088 where: short stacking energy: -162.160 Base-Backbone interact. energy: -0.023 local terms energy: -157.489474 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -46.538 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: 3, replica: 9 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -557.486781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.486781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.853623 (E_RNA) where: Base-Base interactions energy: -395.828 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.055 local terms energy: -161.970631 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -48.628 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: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -546.082898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.082898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.378881 (E_RNA) where: Base-Base interactions energy: -397.138 where: short stacking energy: -153.516 Base-Backbone interact. energy: -0.107 local terms energy: -149.133601 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -46.059 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: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -546.134003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.134003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.365092 (E_RNA) where: Base-Base interactions energy: -391.432 where: short stacking energy: -150.812 Base-Backbone interact. energy: -0.165 local terms energy: -154.768285 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -45.478 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: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -539.266744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.266744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.619413 (E_RNA) where: Base-Base interactions energy: -385.314 where: short stacking energy: -154.591 Base-Backbone interact. energy: -0.554 local terms energy: -153.751178 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -527.624309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.624309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.276710 (E_RNA) where: Base-Base interactions energy: -385.658 where: short stacking energy: -153.020 Base-Backbone interact. energy: -0.001 local terms energy: -142.617314 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -47.097 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -529.592089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.592089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.852118 (E_RNA) where: Base-Base interactions energy: -390.156 where: short stacking energy: -150.486 Base-Backbone interact. energy: -0.166 local terms energy: -139.530503 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -45.606 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -509.327382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.327382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.515956 (E_RNA) where: Base-Base interactions energy: -374.978 where: short stacking energy: -145.007 Base-Backbone interact. energy: -0.026 local terms energy: -134.511666 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -46.326 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: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -500.648112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.648112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.355836 (E_RNA) where: Base-Base interactions energy: -357.093 where: short stacking energy: -143.284 Base-Backbone interact. energy: -0.242 local terms energy: -144.021327 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -48.199 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -569.925778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.925778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.034113 (E_RNA) where: Base-Base interactions energy: -410.792 where: short stacking energy: -160.606 Base-Backbone interact. energy: -0.051 local terms energy: -159.191271 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -47.156 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: 400 Temperature: 0.950000 Total energy: -568.892104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.892104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.019751 (E_RNA) where: Base-Base interactions energy: -405.038 where: short stacking energy: -162.391 Base-Backbone interact. energy: -0.055 local terms energy: -163.926497 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -32.916 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -555.846688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.846688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.046467 (E_RNA) where: Base-Base interactions energy: -402.559 where: short stacking energy: -161.668 Base-Backbone interact. energy: -0.001 local terms energy: -153.486001 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -50.032 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: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -543.766164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.766164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.828427 (E_RNA) where: Base-Base interactions energy: -399.278 where: short stacking energy: -155.601 Base-Backbone interact. energy: -0.492 local terms energy: -144.059261 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -46.881 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: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -547.033118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.033118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.317375 (E_RNA) where: Base-Base interactions energy: -391.576 where: short stacking energy: -154.933 Base-Backbone interact. energy: -0.118 local terms energy: -155.624035 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -46.148 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: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -542.696686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.696686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.153752 (E_RNA) where: Base-Base interactions energy: -381.853 where: short stacking energy: -150.615 Base-Backbone interact. energy: -0.473 local terms energy: -160.827548 where: bonds (distance) C4'-P energy: -29.375 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -46.789 Dist. restrs. and SS energy: 0.457 (S_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: 400 Temperature: 1.200000 Total energy: -523.172446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.172446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.631509 (E_RNA) where: Base-Base interactions energy: -376.602 where: short stacking energy: -143.855 Base-Backbone interact. energy: -0.145 local terms energy: -146.883759 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -45.477 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: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -523.944030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.944030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.183718 (E_RNA) where: Base-Base interactions energy: -375.586 where: short stacking energy: -144.076 Base-Backbone interact. energy: -0.010 local terms energy: -148.587050 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -46.784 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: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -509.056446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.056446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.955141 (E_RNA) where: Base-Base interactions energy: -372.460 where: short stacking energy: -144.294 Base-Backbone interact. energy: -0.073 local terms energy: -137.422106 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -42.724 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -507.959233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.959233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.172431 (E_RNA) where: Base-Base interactions energy: -373.785 where: short stacking energy: -143.658 Base-Backbone interact. energy: -0.016 local terms energy: -134.370828 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -44.395 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: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -567.793047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.793047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.981230 (E_RNA) where: Base-Base interactions energy: -403.504 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.005 local terms energy: -164.471678 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -46.263 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: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -557.343809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.343809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.586816 (E_RNA) where: Base-Base interactions energy: -395.808 where: short stacking energy: -151.782 Base-Backbone interact. energy: -0.932 local terms energy: -160.846685 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -44.865 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: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -555.362791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.362791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.485496 (E_RNA) where: Base-Base interactions energy: -397.962 where: short stacking energy: -155.733 Base-Backbone interact. energy: -0.027 local terms energy: -157.496973 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -47.864 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: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -544.941093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.941093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.376308 (E_RNA) where: Base-Base interactions energy: -391.054 where: short stacking energy: -150.232 Base-Backbone interact. energy: -0.903 local terms energy: -153.419553 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -548.288742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.288742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.550279 (E_RNA) where: Base-Base interactions energy: -400.350 where: short stacking energy: -156.294 Base-Backbone interact. energy: -0.011 local terms energy: -148.189304 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -46.210 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: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -530.670593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.670593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.984451 (E_RNA) where: Base-Base interactions energy: -391.098 where: short stacking energy: -149.339 Base-Backbone interact. energy: -0.214 local terms energy: -139.672566 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -46.263 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -533.417730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.417730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.763965 (E_RNA) where: Base-Base interactions energy: -377.045 where: short stacking energy: -148.718 Base-Backbone interact. energy: -0.552 local terms energy: -156.166865 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -518.158922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.158922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.783125 (E_RNA) where: Base-Base interactions energy: -382.658 where: short stacking energy: -150.944 Base-Backbone interact. energy: -0.105 local terms energy: -136.020833 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.624 (S_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: 401 Temperature: 1.300000 Total energy: -523.669872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.669872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.905159 (E_RNA) where: Base-Base interactions energy: -390.305 where: short stacking energy: -150.137 Base-Backbone interact. energy: -0.458 local terms energy: -133.142728 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -47.600 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: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -512.151918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.151918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.743947 (E_RNA) where: Base-Base interactions energy: -371.122 where: short stacking energy: -146.167 Base-Backbone interact. energy: -0.009 local terms energy: -141.612500 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -41.930 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: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -566.494941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.494941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.804397 (E_RNA) where: Base-Base interactions energy: -401.250 where: short stacking energy: -153.854 Base-Backbone interact. energy: -1.060 local terms energy: -164.494571 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -34.493 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -49.350 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: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -567.312021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.312021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.558727 (E_RNA) where: Base-Base interactions energy: -404.265 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.004 local terms energy: -163.289898 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -50.631 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: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -558.733802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.733802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.906242 (E_RNA) where: Base-Base interactions energy: -402.576 where: short stacking energy: -155.805 Base-Backbone interact. energy: -0.003 local terms energy: -156.327341 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -48.792 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: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -547.454668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.454668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.628494 (E_RNA) where: Base-Base interactions energy: -395.552 where: short stacking energy: -156.293 Base-Backbone interact. energy: -0.026 local terms energy: -152.051010 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -46.060 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: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -549.419793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.419793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.563549 (E_RNA) where: Base-Base interactions energy: -404.527 where: short stacking energy: -161.395 Base-Backbone interact. energy: -0.030 local terms energy: -145.006441 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -45.357 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -546.625597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.625597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.945299 (E_RNA) where: Base-Base interactions energy: -387.113 where: short stacking energy: -143.936 Base-Backbone interact. energy: -0.198 local terms energy: -159.634729 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -44.783 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: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -536.332802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.332802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.736800 (E_RNA) where: Base-Base interactions energy: -384.656 where: short stacking energy: -153.587 Base-Backbone interact. energy: -0.252 local terms energy: -151.828513 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -522.791809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.791809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.908445 (E_RNA) where: Base-Base interactions energy: -387.471 where: short stacking energy: -145.238 Base-Backbone interact. energy: -0.005 local terms energy: -135.432414 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -42.657 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: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -514.308861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.308861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.578152 (E_RNA) where: Base-Base interactions energy: -369.476 where: short stacking energy: -138.799 Base-Backbone interact. energy: -0.057 local terms energy: -145.044992 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -43.877 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -506.805543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.805543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.244746 (E_RNA) where: Base-Base interactions energy: -357.410 where: short stacking energy: -140.487 Base-Backbone interact. energy: -0.044 local terms energy: -149.791536 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -45.875 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: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -559.895251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.895251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.191776 (E_RNA) where: Base-Base interactions energy: -405.114 where: short stacking energy: -157.691 Base-Backbone interact. energy: -0.071 local terms energy: -155.007518 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -46.105 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: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -565.628833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.628833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.735878 (E_RNA) where: Base-Base interactions energy: -405.295 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.325 local terms energy: -160.116318 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -36.952 flat angles P-C4'-P energy: -24.103 tors. eta vs tors. theta energy: -45.896 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: 403 Temperature: 1.000000 Total energy: -550.729257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.729257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.920961 (E_RNA) where: Base-Base interactions energy: -400.696 where: short stacking energy: -157.212 Base-Backbone interact. energy: -0.121 local terms energy: -150.104057 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -555.905333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.905333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.255284 (E_RNA) where: Base-Base interactions energy: -397.112 where: short stacking energy: -159.472 Base-Backbone interact. energy: -0.077 local terms energy: -159.065763 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -45.959 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -544.203272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.203272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.322138 (E_RNA) where: Base-Base interactions energy: -392.916 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.062 local terms energy: -151.343909 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -49.256 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: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -538.259357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.259357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.599447 (E_RNA) where: Base-Base interactions energy: -392.623 where: short stacking energy: -154.159 Base-Backbone interact. energy: -0.158 local terms energy: -145.818398 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -45.491 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -533.185490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.185490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.417175 (E_RNA) where: Base-Base interactions energy: -381.414 where: short stacking energy: -151.568 Base-Backbone interact. energy: -0.015 local terms energy: -151.987550 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -48.838 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: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -527.284331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.284331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.469339 (E_RNA) where: Base-Base interactions energy: -393.056 where: short stacking energy: -151.772 Base-Backbone interact. energy: 0.405 local terms energy: -134.818007 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -520.124112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.124112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.281496 (E_RNA) where: Base-Base interactions energy: -380.535 where: short stacking energy: -150.381 Base-Backbone interact. energy: -0.058 local terms energy: -139.688268 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -514.840832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.840832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.950938 (E_RNA) where: Base-Base interactions energy: -384.945 where: short stacking energy: -149.018 Base-Backbone interact. energy: 0.164 local terms energy: -130.170464 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -44.391 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: 404 Temperature: 0.900000 Total energy: -570.254424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.254424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.514329 (E_RNA) where: Base-Base interactions energy: -408.134 where: short stacking energy: -157.143 Base-Backbone interact. energy: -1.059 local terms energy: -161.321358 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -46.746 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: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -560.346648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.346648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.568052 (E_RNA) where: Base-Base interactions energy: -411.055 where: short stacking energy: -158.053 Base-Backbone interact. energy: -0.003 local terms energy: -149.510433 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -47.198 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: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -558.358406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.358406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.949264 (E_RNA) where: Base-Base interactions energy: -400.297 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.128 local terms energy: -158.525165 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -556.053564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.053564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.243053 (E_RNA) where: Base-Base interactions energy: -401.091 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.225 local terms energy: -154.927161 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -536.133455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.133455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.444046 (E_RNA) where: Base-Base interactions energy: -381.125 where: short stacking energy: -149.206 Base-Backbone interact. energy: -0.057 local terms energy: -155.262536 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -49.540 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: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -541.903044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.903044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.195334 (E_RNA) where: Base-Base interactions energy: -386.464 where: short stacking energy: -146.586 Base-Backbone interact. energy: -0.144 local terms energy: -155.587195 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -46.264 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: 7, replica: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -522.394861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.394861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.749008 (E_RNA) where: Base-Base interactions energy: -378.200 where: short stacking energy: -147.500 Base-Backbone interact. energy: -0.014 local terms energy: -144.534800 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -48.579 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: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -520.272357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.272357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.780070 (E_RNA) where: Base-Base interactions energy: -366.546 where: short stacking energy: -143.507 Base-Backbone interact. energy: -0.007 local terms energy: -154.227511 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -44.571 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -527.280528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.280528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.582227 (E_RNA) where: Base-Base interactions energy: -383.559 where: short stacking energy: -150.350 Base-Backbone interact. energy: -0.027 local terms energy: -143.996753 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -512.743369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.743369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.062204 (E_RNA) where: Base-Base interactions energy: -369.423 where: short stacking energy: -143.327 Base-Backbone interact. energy: -0.098 local terms energy: -143.541108 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -572.059377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.059377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.215914 (E_RNA) where: Base-Base interactions energy: -406.849 where: short stacking energy: -162.599 Base-Backbone interact. energy: -0.242 local terms energy: -165.124484 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -563.344350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.344350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.695614 (E_RNA) where: Base-Base interactions energy: -405.032 where: short stacking energy: -157.338 Base-Backbone interact. energy: -0.049 local terms energy: -158.614417 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -48.322 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -552.914340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.914340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.196776 (E_RNA) where: Base-Base interactions energy: -391.885 where: short stacking energy: -154.162 Base-Backbone interact. energy: -0.003 local terms energy: -161.308625 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -48.227 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: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -550.768327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.768327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.271683 (E_RNA) where: Base-Base interactions energy: -401.995 where: short stacking energy: -159.646 Base-Backbone interact. energy: 0.321 local terms energy: -149.598048 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -543.182910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.182910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.328009 (E_RNA) where: Base-Base interactions energy: -392.248 where: short stacking energy: -151.127 Base-Backbone interact. energy: -0.003 local terms energy: -151.076688 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -48.050 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: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -541.451415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.451415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.787402 (E_RNA) where: Base-Base interactions energy: -393.024 where: short stacking energy: -151.953 Base-Backbone interact. energy: -0.217 local terms energy: -148.547006 where: bonds (distance) C4'-P energy: -29.182 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -47.591 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: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -524.662644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.662644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.025523 (E_RNA) where: Base-Base interactions energy: -391.320 where: short stacking energy: -146.470 Base-Backbone interact. energy: -0.036 local terms energy: -133.670173 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -40.438 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: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -529.708563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.708563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.016449 (E_RNA) where: Base-Base interactions energy: -389.613 where: short stacking energy: -151.335 Base-Backbone interact. energy: -0.064 local terms energy: -140.339652 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -49.980 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: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -507.190589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.190589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.899478 (E_RNA) where: Base-Base interactions energy: -381.386 where: short stacking energy: -143.404 Base-Backbone interact. energy: 0.538 local terms energy: -127.050750 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -41.058 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -527.106855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.106855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.030941 (E_RNA) where: Base-Base interactions energy: -381.823 where: short stacking energy: -154.312 Base-Backbone interact. energy: -0.048 local terms energy: -146.160147 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -560.427669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.427669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.789165 (E_RNA) where: Base-Base interactions energy: -405.802 where: short stacking energy: -153.637 Base-Backbone interact. energy: 0.838 local terms energy: -155.824783 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -44.348 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: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -563.212296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.212296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.446378 (E_RNA) where: Base-Base interactions energy: -403.668 where: short stacking energy: -154.137 Base-Backbone interact. energy: -0.788 local terms energy: -158.990045 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -33.187 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -48.157 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: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -550.096944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.096944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.259830 (E_RNA) where: Base-Base interactions energy: -402.094 where: short stacking energy: -160.055 Base-Backbone interact. energy: 0.076 local terms energy: -148.241386 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -551.948047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.948047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.083417 (E_RNA) where: Base-Base interactions energy: -403.990 where: short stacking energy: -160.136 Base-Backbone interact. energy: -0.071 local terms energy: -148.022111 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -45.521 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -550.915384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.915384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.055268 (E_RNA) where: Base-Base interactions energy: -394.729 where: short stacking energy: -156.806 Base-Backbone interact. energy: -0.153 local terms energy: -156.173569 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -535.295394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.295394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.443650 (E_RNA) where: Base-Base interactions energy: -384.700 where: short stacking energy: -146.709 Base-Backbone interact. energy: -0.070 local terms energy: -150.673550 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -528.352507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.352507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.703906 (E_RNA) where: Base-Base interactions energy: -380.053 where: short stacking energy: -143.329 Base-Backbone interact. energy: -0.260 local terms energy: -148.391288 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -43.562 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: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -519.633313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.633313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.150761 (E_RNA) where: Base-Base interactions energy: -378.666 where: short stacking energy: -144.904 Base-Backbone interact. energy: -0.249 local terms energy: -141.235692 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.517 (S_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: -513.330642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.330642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.578215 (E_RNA) where: Base-Base interactions energy: -363.781 where: short stacking energy: -142.304 Base-Backbone interact. energy: -0.023 local terms energy: -149.774174 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -45.391 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: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -506.414344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.414344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.554835 (E_RNA) where: Base-Base interactions energy: -366.723 where: short stacking energy: -142.191 Base-Backbone interact. energy: -0.220 local terms energy: -139.611653 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -47.800 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: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -574.607049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.607049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.890602 (E_RNA) where: Base-Base interactions energy: -413.869 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.014 local terms energy: -161.007183 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -47.242 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: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -568.870705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.870705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.057541 (E_RNA) where: Base-Base interactions energy: -411.065 where: short stacking energy: -162.611 Base-Backbone interact. energy: -0.254 local terms energy: -157.738859 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -50.897 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: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -558.369901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.369901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.837130 (E_RNA) where: Base-Base interactions energy: -397.446 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.520 local terms energy: -160.871629 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -47.785 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: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -542.597928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.597928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.722618 (E_RNA) where: Base-Base interactions energy: -384.997 where: short stacking energy: -153.633 Base-Backbone interact. energy: -0.015 local terms energy: -157.710864 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -45.560 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -543.253215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.253215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.705727 (E_RNA) where: Base-Base interactions energy: -386.049 where: short stacking energy: -153.686 Base-Backbone interact. energy: 0.317 local terms energy: -157.974194 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -535.039617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.039617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.462354 (E_RNA) where: Base-Base interactions energy: -393.886 where: short stacking energy: -150.442 Base-Backbone interact. energy: -0.198 local terms energy: -141.377812 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -45.221 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: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -532.781764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.781764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.164678 (E_RNA) where: Base-Base interactions energy: -386.314 where: short stacking energy: -150.796 Base-Backbone interact. energy: 0.265 local terms energy: -147.115446 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -46.843 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: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -519.145809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.145809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.648202 (E_RNA) where: Base-Base interactions energy: -368.156 where: short stacking energy: -140.678 Base-Backbone interact. energy: -0.010 local terms energy: -151.482227 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -526.067594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.067594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.551260 (E_RNA) where: Base-Base interactions energy: -378.153 where: short stacking energy: -147.759 Base-Backbone interact. energy: -0.003 local terms energy: -148.395060 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -502.081131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.081131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.614013 (E_RNA) where: Base-Base interactions energy: -359.789 where: short stacking energy: -133.113 Base-Backbone interact. energy: 1.490 local terms energy: -144.315030 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -41.377 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: 1, replica: 8 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -574.239420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.239420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.260146 (E_RNA) where: Base-Base interactions energy: -406.192 where: short stacking energy: -162.626 Base-Backbone interact. energy: -0.008 local terms energy: -168.060477 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -48.675 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: 408 Temperature: 0.950000 Total energy: -562.529872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.529872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.704651 (E_RNA) where: Base-Base interactions energy: -401.408 where: short stacking energy: -154.934 Base-Backbone interact. energy: -0.019 local terms energy: -161.277598 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -50.582 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: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -553.056277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.056277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.251011 (E_RNA) where: Base-Base interactions energy: -400.190 where: short stacking energy: -152.246 Base-Backbone interact. energy: -0.031 local terms energy: -153.029584 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -42.283 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: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -543.026404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.026404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.264922 (E_RNA) where: Base-Base interactions energy: -395.906 where: short stacking energy: -152.041 Base-Backbone interact. energy: -0.113 local terms energy: -147.245021 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -543.706154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.706154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.020509 (E_RNA) where: Base-Base interactions energy: -391.809 where: short stacking energy: -156.524 Base-Backbone interact. energy: -0.006 local terms energy: -152.206004 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -46.810 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: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -535.101402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.101402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.290231 (E_RNA) where: Base-Base interactions energy: -385.069 where: short stacking energy: -153.887 Base-Backbone interact. energy: 1.362 local terms energy: -151.583287 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -47.200 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: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -532.814129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.814129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.538195 (E_RNA) where: Base-Base interactions energy: -376.611 where: short stacking energy: -142.694 Base-Backbone interact. energy: -0.615 local terms energy: -156.312836 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -528.839903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.839903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.577023 (E_RNA) where: Base-Base interactions energy: -385.874 where: short stacking energy: -153.858 Base-Backbone interact. energy: -0.066 local terms energy: -143.636805 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -16.056 tors. eta vs tors. theta energy: -48.010 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -514.778972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.778972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.362909 (E_RNA) where: Base-Base interactions energy: -376.590 where: short stacking energy: -147.669 Base-Backbone interact. energy: -0.070 local terms energy: -138.702251 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -45.638 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -509.389734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.389734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.716110 (E_RNA) where: Base-Base interactions energy: -377.305 where: short stacking energy: -145.841 Base-Backbone interact. energy: 0.210 local terms energy: -132.621035 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -43.202 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: 1, replica: 8 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -566.754125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.754125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.031182 (E_RNA) where: Base-Base interactions energy: -403.776 where: short stacking energy: -160.998 Base-Backbone interact. energy: -0.049 local terms energy: -163.206189 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -49.542 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: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -565.382999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.382999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.459471 (E_RNA) where: Base-Base interactions energy: -404.857 where: short stacking energy: -166.091 Base-Backbone interact. energy: -0.071 local terms energy: -160.531702 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -49.098 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: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -562.475087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.475087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.778907 (E_RNA) where: Base-Base interactions energy: -403.072 where: short stacking energy: -157.967 Base-Backbone interact. energy: -0.001 local terms energy: -159.705956 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -47.579 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: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -550.898682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.898682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.457421 (E_RNA) where: Base-Base interactions energy: -396.544 where: short stacking energy: -153.834 Base-Backbone interact. energy: -0.050 local terms energy: -154.864324 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.559 (S_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: 409 Temperature: 1.100000 Total energy: -538.603286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.603286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.020141 (E_RNA) where: Base-Base interactions energy: -385.375 where: short stacking energy: -153.985 Base-Backbone interact. energy: -0.044 local terms energy: -153.601232 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -20.593 tors. eta vs tors. theta energy: -45.425 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: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -529.925950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.925950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.308094 (E_RNA) where: Base-Base interactions energy: -376.190 where: short stacking energy: -144.163 Base-Backbone interact. energy: -0.097 local terms energy: -154.021613 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -43.390 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: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -534.405168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.405168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.591231 (E_RNA) where: Base-Base interactions energy: -392.607 where: short stacking energy: -152.723 Base-Backbone interact. energy: -0.137 local terms energy: -141.847271 where: bonds (distance) C4'-P energy: -32.192 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -42.500 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: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -523.638742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.638742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.016056 (E_RNA) where: Base-Base interactions energy: -375.669 where: short stacking energy: -141.024 Base-Backbone interact. energy: -0.072 local terms energy: -148.274748 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -45.290 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: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -516.060950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.060950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.843170 (E_RNA) where: Base-Base interactions energy: -371.529 where: short stacking energy: -143.453 Base-Backbone interact. energy: -0.003 local terms energy: -145.310939 where: bonds (distance) C4'-P energy: -24.953 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -42.712 Dist. restrs. and SS energy: 0.782 (S_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: 409 Temperature: 1.350000 Total energy: -504.533667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.533667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.574015 (E_RNA) where: Base-Base interactions energy: -353.157 where: short stacking energy: -139.532 Base-Backbone interact. energy: -0.747 local terms energy: -151.670735 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 1.040 (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: 410 Temperature: 0.900000 Total energy: -570.902619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.902619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.149172 (E_RNA) where: Base-Base interactions energy: -409.046 where: short stacking energy: -161.748 Base-Backbone interact. energy: -0.022 local terms energy: -162.081145 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -51.712 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: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -563.018468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.018468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.322556 (E_RNA) where: Base-Base interactions energy: -398.452 where: short stacking energy: -158.005 Base-Backbone interact. energy: -0.036 local terms energy: -164.834691 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -50.462 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: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -559.900383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.900383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.073263 (E_RNA) where: Base-Base interactions energy: -401.618 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.099 local terms energy: -158.355891 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -47.574 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: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -552.682965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.682965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.918433 (E_RNA) where: Base-Base interactions energy: -392.635 where: short stacking energy: -156.604 Base-Backbone interact. energy: 1.316 local terms energy: -161.599437 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -47.432 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: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -538.352907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.352907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.620546 (E_RNA) where: Base-Base interactions energy: -387.783 where: short stacking energy: -148.460 Base-Backbone interact. energy: -0.044 local terms energy: -150.793354 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -42.573 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: 6, replica: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -536.108970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.108970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.421110 (E_RNA) where: Base-Base interactions energy: -384.049 where: short stacking energy: -148.955 Base-Backbone interact. energy: -0.001 local terms energy: -152.371389 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -49.116 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: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -535.371979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.371979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.857985 (E_RNA) where: Base-Base interactions energy: -389.145 where: short stacking energy: -153.679 Base-Backbone interact. energy: -0.003 local terms energy: -146.710057 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -47.200 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: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -531.373916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.373916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.787170 (E_RNA) where: Base-Base interactions energy: -379.326 where: short stacking energy: -148.543 Base-Backbone interact. energy: -0.295 local terms energy: -152.166058 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -44.460 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -527.711263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.711263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.754191 (E_RNA) where: Base-Base interactions energy: -384.284 where: short stacking energy: -150.732 Base-Backbone interact. energy: -0.034 local terms energy: -143.436625 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -17.190 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -513.250338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.250338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.499152 (E_RNA) where: Base-Base interactions energy: -365.150 where: short stacking energy: -133.842 Base-Backbone interact. energy: -0.100 local terms energy: -148.249329 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -42.920 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -566.477401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.477401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.635579 (E_RNA) where: Base-Base interactions energy: -403.550 where: short stacking energy: -150.222 Base-Backbone interact. energy: -0.018 local terms energy: -163.067332 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -47.605 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: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -556.277155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.277155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.566277 (E_RNA) where: Base-Base interactions energy: -402.639 where: short stacking energy: -157.794 Base-Backbone interact. energy: -0.044 local terms energy: -153.883815 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -547.413272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.413272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.685054 (E_RNA) where: Base-Base interactions energy: -396.816 where: short stacking energy: -157.073 Base-Backbone interact. energy: -0.030 local terms energy: -150.838893 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -46.900 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -548.887435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.887435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.064326 (E_RNA) where: Base-Base interactions energy: -399.450 where: short stacking energy: -156.862 Base-Backbone interact. energy: -0.095 local terms energy: -149.519023 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -537.076395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.076395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.586488 (E_RNA) where: Base-Base interactions energy: -384.544 where: short stacking energy: -150.343 Base-Backbone interact. energy: -0.010 local terms energy: -153.032365 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -43.621 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -533.262989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.262989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.670944 (E_RNA) where: Base-Base interactions energy: -381.723 where: short stacking energy: -144.464 Base-Backbone interact. energy: 0.872 local terms energy: -152.820500 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -43.214 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: 7, replica: 10 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -528.142151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.142151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.626365 (E_RNA) where: Base-Base interactions energy: -385.768 where: short stacking energy: -150.137 Base-Backbone interact. energy: -0.025 local terms energy: -142.833728 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -42.876 Dist. restrs. and SS energy: 0.484 (S_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: 411 Temperature: 1.250000 Total energy: -526.633641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.633641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.173904 (E_RNA) where: Base-Base interactions energy: -381.496 where: short stacking energy: -150.235 Base-Backbone interact. energy: -0.016 local terms energy: -145.661987 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -47.822 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -513.997158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.997158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.547652 (E_RNA) where: Base-Base interactions energy: -368.215 where: short stacking energy: -140.906 Base-Backbone interact. energy: -0.004 local terms energy: -146.328492 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -508.050018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.050018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.819685 (E_RNA) where: Base-Base interactions energy: -381.077 where: short stacking energy: -142.249 Base-Backbone interact. energy: -0.491 local terms energy: -127.251979 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -576.542023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.542023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.591399 (E_RNA) where: Base-Base interactions energy: -411.894 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.909 local terms energy: -163.788412 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -570.101235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.101235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.660589 (E_RNA) where: Base-Base interactions energy: -408.029 where: short stacking energy: -163.500 Base-Backbone interact. energy: -0.071 local terms energy: -162.561391 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 0.559 (S_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: 412 Temperature: 1.000000 Total energy: -554.380320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.380320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.509148 (E_RNA) where: Base-Base interactions energy: -397.367 where: short stacking energy: -155.077 Base-Backbone interact. energy: -0.281 local terms energy: -156.861396 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -48.466 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: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -550.396152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.396152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.536221 (E_RNA) where: Base-Base interactions energy: -393.870 where: short stacking energy: -150.029 Base-Backbone interact. energy: -0.007 local terms energy: -156.659129 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -539.037775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.037775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.261006 (E_RNA) where: Base-Base interactions energy: -392.899 where: short stacking energy: -155.303 Base-Backbone interact. energy: -0.005 local terms energy: -146.357271 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -44.086 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: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -536.930181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.930181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.441913 (E_RNA) where: Base-Base interactions energy: -383.324 where: short stacking energy: -151.122 Base-Backbone interact. energy: -0.035 local terms energy: -154.082202 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -528.651542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.651542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.141563 (E_RNA) where: Base-Base interactions energy: -384.002 where: short stacking energy: -152.102 Base-Backbone interact. energy: 0.341 local terms energy: -145.480820 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -50.337 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: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -523.093555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.093555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.759431 (E_RNA) where: Base-Base interactions energy: -382.315 where: short stacking energy: -147.544 Base-Backbone interact. energy: -0.090 local terms energy: -141.354153 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -525.193860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.193860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.319501 (E_RNA) where: Base-Base interactions energy: -381.404 where: short stacking energy: -145.581 Base-Backbone interact. energy: -0.042 local terms energy: -143.873821 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -47.194 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: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -503.616420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.616420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.735906 (E_RNA) where: Base-Base interactions energy: -373.089 where: short stacking energy: -137.611 Base-Backbone interact. energy: -0.158 local terms energy: -130.488538 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -41.788 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: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -571.928634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.928634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.998134 (E_RNA) where: Base-Base interactions energy: -411.490 where: short stacking energy: -162.946 Base-Backbone interact. energy: -0.010 local terms energy: -160.497494 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -564.821389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.821389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.144626 (E_RNA) where: Base-Base interactions energy: -403.083 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.001 local terms energy: -162.060900 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -49.331 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: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -558.098478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.098478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.596747 (E_RNA) where: Base-Base interactions energy: -398.463 where: short stacking energy: -155.393 Base-Backbone interact. energy: -0.010 local terms energy: -160.124065 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -30.169 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -544.626535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.626535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.735139 (E_RNA) where: Base-Base interactions energy: -393.232 where: short stacking energy: -147.708 Base-Backbone interact. energy: -0.011 local terms energy: -151.492209 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -48.762 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: 413 Temperature: 1.100000 Total energy: -545.188832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.188832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.409815 (E_RNA) where: Base-Base interactions energy: -392.346 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.070 local terms energy: -152.993707 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -48.691 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: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -542.678719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.678719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.024492 (E_RNA) where: Base-Base interactions energy: -399.854 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.006 local terms energy: -143.164800 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -534.723480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.723480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.881890 (E_RNA) where: Base-Base interactions energy: -390.303 where: short stacking energy: -156.089 Base-Backbone interact. energy: 0.269 local terms energy: -144.847696 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -45.931 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -523.487673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.487673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.259579 (E_RNA) where: Base-Base interactions energy: -379.954 where: short stacking energy: -147.518 Base-Backbone interact. energy: -0.064 local terms energy: -144.241677 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -501.041375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.041375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.573566 (E_RNA) where: Base-Base interactions energy: -374.143 where: short stacking energy: -138.415 Base-Backbone interact. energy: -0.137 local terms energy: -127.293253 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -42.979 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: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -509.903743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.903743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.553369 (E_RNA) where: Base-Base interactions energy: -367.056 where: short stacking energy: -142.007 Base-Backbone interact. energy: -0.057 local terms energy: -143.440744 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -47.116 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -569.983240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.983240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.182684 (E_RNA) where: Base-Base interactions energy: -407.056 where: short stacking energy: -155.052 Base-Backbone interact. energy: -0.160 local terms energy: -162.966585 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -47.777 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: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -566.107035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.107035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.351880 (E_RNA) where: Base-Base interactions energy: -406.433 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.158 local terms energy: -159.760891 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -48.472 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -546.322267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.322267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.580325 (E_RNA) where: Base-Base interactions energy: -399.880 where: short stacking energy: -157.309 Base-Backbone interact. energy: 0.086 local terms energy: -146.786886 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -44.524 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: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -560.013693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.013693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.163714 (E_RNA) where: Base-Base interactions energy: -401.692 where: short stacking energy: -154.723 Base-Backbone interact. energy: -0.119 local terms energy: -158.352677 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -34.043 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -46.901 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: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -541.903926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.903926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.083576 (E_RNA) where: Base-Base interactions energy: -393.213 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.943 local terms energy: -147.927655 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -45.690 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: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -540.866681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.866681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.299954 (E_RNA) where: Base-Base interactions energy: -396.962 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.052 local terms energy: -144.286518 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -48.416 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: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -535.085646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.085646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.619240 (E_RNA) where: Base-Base interactions energy: -391.656 where: short stacking energy: -150.226 Base-Backbone interact. energy: 0.413 local terms energy: -144.376609 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -516.711278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.711278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.891879 (E_RNA) where: Base-Base interactions energy: -377.049 where: short stacking energy: -146.923 Base-Backbone interact. energy: -0.001 local terms energy: -139.841812 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -27.683 tors. eta vs tors. theta energy: -45.818 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -516.814849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.814849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.119935 (E_RNA) where: Base-Base interactions energy: -377.415 where: short stacking energy: -150.992 Base-Backbone interact. energy: -0.058 local terms energy: -139.646209 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -50.589 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: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -504.669057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.669057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.857277 (E_RNA) where: Base-Base interactions energy: -372.759 where: short stacking energy: -144.060 Base-Backbone interact. energy: -0.304 local terms energy: -131.794236 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -45.211 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: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -576.424372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.424372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.536370 (E_RNA) where: Base-Base interactions energy: -405.899 where: short stacking energy: -158.363 Base-Backbone interact. energy: -0.218 local terms energy: -170.419376 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -50.662 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -562.088432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.088432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.321913 (E_RNA) where: Base-Base interactions energy: -401.928 where: short stacking energy: -155.920 Base-Backbone interact. energy: -0.108 local terms energy: -160.285219 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -48.098 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -561.287001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.287001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.517990 (E_RNA) where: Base-Base interactions energy: -404.190 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.001 local terms energy: -157.327595 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -48.572 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: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -549.524154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.524154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.869317 (E_RNA) where: Base-Base interactions energy: -384.667 where: short stacking energy: -150.478 Base-Backbone interact. energy: -0.006 local terms energy: -165.196492 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -48.060 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: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -544.767942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.767942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.940924 (E_RNA) where: Base-Base interactions energy: -399.474 where: short stacking energy: -160.260 Base-Backbone interact. energy: -0.046 local terms energy: -145.420480 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -542.965049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.965049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.166338 (E_RNA) where: Base-Base interactions energy: -394.194 where: short stacking energy: -155.383 Base-Backbone interact. energy: -0.067 local terms energy: -148.905171 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -47.605 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: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -529.569586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.569586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.955128 (E_RNA) where: Base-Base interactions energy: -382.536 where: short stacking energy: -145.879 Base-Backbone interact. energy: 0.135 local terms energy: -147.553408 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -46.686 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: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -524.242128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.242128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.654597 (E_RNA) where: Base-Base interactions energy: -368.483 where: short stacking energy: -140.631 Base-Backbone interact. energy: 0.475 local terms energy: -156.645905 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -48.444 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: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -521.475139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.475139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.602556 (E_RNA) where: Base-Base interactions energy: -382.486 where: short stacking energy: -147.805 Base-Backbone interact. energy: -0.148 local terms energy: -138.969007 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -46.488 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: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -494.462290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.462290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.715783 (E_RNA) where: Base-Base interactions energy: -358.040 where: short stacking energy: -147.486 Base-Backbone interact. energy: -0.028 local terms energy: -137.646927 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 1.253 (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: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -575.347441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.347441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.487256 (E_RNA) where: Base-Base interactions energy: -397.841 where: short stacking energy: -155.882 Base-Backbone interact. energy: -0.440 local terms energy: -177.206811 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -36.232 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -50.081 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: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -561.314620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.314620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.532524 (E_RNA) where: Base-Base interactions energy: -412.536 where: short stacking energy: -162.144 Base-Backbone interact. energy: -0.295 local terms energy: -148.701389 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -49.062 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: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -556.262417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.262417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.782040 (E_RNA) where: Base-Base interactions energy: -401.004 where: short stacking energy: -151.500 Base-Backbone interact. energy: 0.348 local terms energy: -156.125561 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -44.654 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -550.960825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.960825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.445443 (E_RNA) where: Base-Base interactions energy: -394.195 where: short stacking energy: -156.922 Base-Backbone interact. energy: -0.123 local terms energy: -157.127240 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -26.792 tors. eta vs tors. theta energy: -46.567 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: 5, replica: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -526.014441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.014441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.252642 (E_RNA) where: Base-Base interactions energy: -390.917 where: short stacking energy: -152.885 Base-Backbone interact. energy: -0.277 local terms energy: -135.057784 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -44.710 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: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -535.675068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.675068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.885117 (E_RNA) where: Base-Base interactions energy: -394.999 where: short stacking energy: -154.741 Base-Backbone interact. energy: -0.017 local terms energy: -140.869595 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -33.231 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -44.679 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -528.493039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.493039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.886716 (E_RNA) where: Base-Base interactions energy: -391.308 where: short stacking energy: -147.130 Base-Backbone interact. energy: 0.595 local terms energy: -138.173677 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -47.270 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -513.776529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.776529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.827356 (E_RNA) where: Base-Base interactions energy: -377.404 where: short stacking energy: -147.102 Base-Backbone interact. energy: -0.286 local terms energy: -136.137393 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -8.221 tors. eta vs tors. theta energy: -48.382 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: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -494.512239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.512239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.808239 (E_RNA) where: Base-Base interactions energy: -368.231 where: short stacking energy: -142.796 Base-Backbone interact. energy: -0.067 local terms energy: -126.509994 where: bonds (distance) C4'-P energy: -16.037 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -40.905 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -518.497539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.497539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.876806 (E_RNA) where: Base-Base interactions energy: -381.453 where: short stacking energy: -144.992 Base-Backbone interact. energy: -0.006 local terms energy: -137.417648 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -46.924 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: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -567.543786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.543786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.914489 (E_RNA) where: Base-Base interactions energy: -405.724 where: short stacking energy: -159.857 Base-Backbone interact. energy: -0.013 local terms energy: -162.177951 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -49.002 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: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -561.497925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.497925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.634813 (E_RNA) where: Base-Base interactions energy: -403.030 where: short stacking energy: -157.194 Base-Backbone interact. energy: -0.014 local terms energy: -158.590671 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -47.325 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: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -558.519303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.519303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.990349 (E_RNA) where: Base-Base interactions energy: -407.403 where: short stacking energy: -157.139 Base-Backbone interact. energy: -0.030 local terms energy: -151.557456 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -35.936 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -557.461845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.461845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.938644 (E_RNA) where: Base-Base interactions energy: -395.668 where: short stacking energy: -153.801 Base-Backbone interact. energy: -0.230 local terms energy: -162.041119 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -47.716 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: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -541.775718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.775718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.896185 (E_RNA) where: Base-Base interactions energy: -396.496 where: short stacking energy: -155.133 Base-Backbone interact. energy: -0.043 local terms energy: -145.357670 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -46.868 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: 6, replica: 6 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -538.588676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.588676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.982896 (E_RNA) where: Base-Base interactions energy: -387.005 where: short stacking energy: -141.020 Base-Backbone interact. energy: -1.334 local terms energy: -150.643683 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -517.370567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.370567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.649124 (E_RNA) where: Base-Base interactions energy: -377.073 where: short stacking energy: -145.275 Base-Backbone interact. energy: 0.447 local terms energy: -141.022841 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -44.653 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: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -519.999303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.999303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.136449 (E_RNA) where: Base-Base interactions energy: -379.916 where: short stacking energy: -147.932 Base-Backbone interact. energy: -0.091 local terms energy: -140.130339 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -46.332 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: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -525.988483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.988483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.611400 (E_RNA) where: Base-Base interactions energy: -382.820 where: short stacking energy: -150.023 Base-Backbone interact. energy: 1.080 local terms energy: -144.871463 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -492.814486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.814486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.792621 (E_RNA) where: Base-Base interactions energy: -362.552 where: short stacking energy: -140.354 Base-Backbone interact. energy: -0.004 local terms energy: -131.237009 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -570.194060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.194060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.334517 (E_RNA) where: Base-Base interactions energy: -405.284 where: short stacking energy: -155.629 Base-Backbone interact. energy: -0.034 local terms energy: -165.016590 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -50.658 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: 2, replica: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -569.043363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.043363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.193554 (E_RNA) where: Base-Base interactions energy: -405.973 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.848 local terms energy: -162.372900 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -559.576343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.576343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.804114 (E_RNA) where: Base-Base interactions energy: -413.969 where: short stacking energy: -156.471 Base-Backbone interact. energy: -0.029 local terms energy: -145.806131 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -544.062985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.062985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.524699 (E_RNA) where: Base-Base interactions energy: -399.138 where: short stacking energy: -156.321 Base-Backbone interact. energy: -0.007 local terms energy: -145.380168 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -48.395 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: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -550.981946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.981946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.578463 (E_RNA) where: Base-Base interactions energy: -389.734 where: short stacking energy: -152.471 Base-Backbone interact. energy: -0.003 local terms energy: -161.842133 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -524.185067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.185067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.577706 (E_RNA) where: Base-Base interactions energy: -379.548 where: short stacking energy: -147.613 Base-Backbone interact. energy: -0.006 local terms energy: -145.023831 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -46.382 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: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -536.536428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.536428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.767268 (E_RNA) where: Base-Base interactions energy: -391.984 where: short stacking energy: -145.840 Base-Backbone interact. energy: -0.008 local terms energy: -144.775853 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -43.994 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: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -519.971068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.971068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.437230 (E_RNA) where: Base-Base interactions energy: -372.197 where: short stacking energy: -152.897 Base-Backbone interact. energy: -0.001 local terms energy: -148.239724 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -47.772 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -517.417112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.417112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.688452 (E_RNA) where: Base-Base interactions energy: -379.450 where: short stacking energy: -141.804 Base-Backbone interact. energy: -0.002 local terms energy: -138.236374 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -43.497 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: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -521.129927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.129927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.059768 (E_RNA) where: Base-Base interactions energy: -385.499 where: short stacking energy: -155.020 Base-Backbone interact. energy: -0.290 local terms energy: -136.270550 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -45.942 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -571.370099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.370099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.656020 (E_RNA) where: Base-Base interactions energy: -409.558 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.059 local terms energy: -162.039083 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -50.947 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: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -565.051654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.051654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.280529 (E_RNA) where: Base-Base interactions energy: -403.700 where: short stacking energy: -158.043 Base-Backbone interact. energy: 0.303 local terms energy: -161.884026 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -47.612 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: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -555.698245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.698245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.862330 (E_RNA) where: Base-Base interactions energy: -399.309 where: short stacking energy: -155.640 Base-Backbone interact. energy: -0.041 local terms energy: -156.512331 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -45.715 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: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -550.367882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.367882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.597195 (E_RNA) where: Base-Base interactions energy: -389.785 where: short stacking energy: -151.041 Base-Backbone interact. energy: -0.265 local terms energy: -160.546987 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -46.917 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: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -546.863515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.863515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.029294 (E_RNA) where: Base-Base interactions energy: -397.045 where: short stacking energy: -150.957 Base-Backbone interact. energy: -0.901 local terms energy: -149.083116 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -45.295 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: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -535.388320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.388320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.079800 (E_RNA) where: Base-Base interactions energy: -387.821 where: short stacking energy: -154.740 Base-Backbone interact. energy: 0.352 local terms energy: -148.610798 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 0.691 (S_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: 419 Temperature: 1.200000 Total energy: -509.569879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.569879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.737679 (E_RNA) where: Base-Base interactions energy: -373.776 where: short stacking energy: -141.794 Base-Backbone interact. energy: -0.378 local terms energy: -135.583786 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -45.046 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: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -519.409540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.409540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.865199 (E_RNA) where: Base-Base interactions energy: -375.807 where: short stacking energy: -142.677 Base-Backbone interact. energy: -0.600 local terms energy: -143.458431 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -21.151 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -526.287610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.287610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.331074 (E_RNA) where: Base-Base interactions energy: -368.122 where: short stacking energy: -144.592 Base-Backbone interact. energy: -0.102 local terms energy: -158.106573 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -45.299 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -508.606961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.606961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.071968 (E_RNA) where: Base-Base interactions energy: -373.122 where: short stacking energy: -138.307 Base-Backbone interact. energy: -0.636 local terms energy: -135.314203 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -47.406 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: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -570.072418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.072418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.348882 (E_RNA) where: Base-Base interactions energy: -405.355 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.020 local terms energy: -164.974238 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -576.381937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.381937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.563407 (E_RNA) where: Base-Base interactions energy: -412.435 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.185 local terms energy: -163.942756 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -51.110 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: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -555.234614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.234614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.430148 (E_RNA) where: Base-Base interactions energy: -393.909 where: short stacking energy: -152.451 Base-Backbone interact. energy: -0.281 local terms energy: -161.240407 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -32.638 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -50.425 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: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -550.689102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.689102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.007436 (E_RNA) where: Base-Base interactions energy: -390.163 where: short stacking energy: -154.972 Base-Backbone interact. energy: -0.025 local terms energy: -160.819305 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -22.855 tors. eta vs tors. theta energy: -46.683 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -537.909606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.909606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.274718 (E_RNA) where: Base-Base interactions energy: -387.873 where: short stacking energy: -149.323 Base-Backbone interact. energy: -0.047 local terms energy: -150.354390 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -46.149 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -549.794827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.794827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.906343 (E_RNA) where: Base-Base interactions energy: -389.312 where: short stacking energy: -150.579 Base-Backbone interact. energy: -0.091 local terms energy: -160.503902 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -50.377 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: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -528.928779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.928779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.353055 (E_RNA) where: Base-Base interactions energy: -394.762 where: short stacking energy: -153.303 Base-Backbone interact. energy: -0.576 local terms energy: -134.014319 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -517.531361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.531361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.299061 (E_RNA) where: Base-Base interactions energy: -373.200 where: short stacking energy: -142.930 Base-Backbone interact. energy: -0.713 local terms energy: -144.386013 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -48.735 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -521.574545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.574545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.793982 (E_RNA) where: Base-Base interactions energy: -378.832 where: short stacking energy: -145.077 Base-Backbone interact. energy: -0.013 local terms energy: -142.949261 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -44.684 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: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -515.218523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.218523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.425744 (E_RNA) where: Base-Base interactions energy: -377.166 where: short stacking energy: -144.090 Base-Backbone interact. energy: 0.107 local terms energy: -138.366377 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -46.865 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: 2 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -564.951200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.951200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.054304 (E_RNA) where: Base-Base interactions energy: -403.752 where: short stacking energy: -157.499 Base-Backbone interact. energy: -0.003 local terms energy: -161.300104 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -48.798 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: 421 Temperature: 0.950000 Total energy: -561.365849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.365849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.801515 (E_RNA) where: Base-Base interactions energy: -400.977 where: short stacking energy: -161.170 Base-Backbone interact. energy: -0.050 local terms energy: -160.774722 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -48.758 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: 3, replica: 8 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -556.334907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.334907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.639072 (E_RNA) where: Base-Base interactions energy: -395.977 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.040 local terms energy: -160.622096 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -46.356 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: 4, replica: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -549.068950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.068950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.450479 (E_RNA) where: Base-Base interactions energy: -395.100 where: short stacking energy: -155.023 Base-Backbone interact. energy: -0.043 local terms energy: -154.307075 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -46.636 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: 5, replica: 3 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -530.829521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.829521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.186337 (E_RNA) where: Base-Base interactions energy: -387.242 where: short stacking energy: -152.193 Base-Backbone interact. energy: 0.537 local terms energy: -144.481068 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -549.351054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.351054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.525116 (E_RNA) where: Base-Base interactions energy: -394.162 where: short stacking energy: -148.435 Base-Backbone interact. energy: -0.056 local terms energy: -155.307519 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -522.054819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.054819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.174429 (E_RNA) where: Base-Base interactions energy: -380.740 where: short stacking energy: -145.203 Base-Backbone interact. energy: 1.351 local terms energy: -142.785920 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -44.579 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: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -538.553935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.553935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.127881 (E_RNA) where: Base-Base interactions energy: -385.342 where: short stacking energy: -149.314 Base-Backbone interact. energy: -0.164 local terms energy: -153.621681 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -23.217 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -520.397878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.397878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.747181 (E_RNA) where: Base-Base interactions energy: -387.953 where: short stacking energy: -155.795 Base-Backbone interact. energy: -0.021 local terms energy: -132.773435 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -47.436 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: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -502.307546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.307546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.087431 (E_RNA) where: Base-Base interactions energy: -375.545 where: short stacking energy: -146.013 Base-Backbone interact. energy: -0.121 local terms energy: -127.421162 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 0.780 (S_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: 422 Temperature: 0.900000 Total energy: -567.383991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.383991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.456369 (E_RNA) where: Base-Base interactions energy: -402.720 where: short stacking energy: -157.891 Base-Backbone interact. energy: -0.159 local terms energy: -164.576666 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -47.059 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: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -560.157076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.157076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.428262 (E_RNA) where: Base-Base interactions energy: -398.132 where: short stacking energy: -159.440 Base-Backbone interact. energy: -0.038 local terms energy: -162.258089 where: bonds (distance) C4'-P energy: -32.361 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -49.114 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: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -566.712868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.712868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.935006 (E_RNA) where: Base-Base interactions energy: -417.448 where: short stacking energy: -167.534 Base-Backbone interact. energy: -0.074 local terms energy: -149.413533 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -50.089 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: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -543.728786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.728786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.082862 (E_RNA) where: Base-Base interactions energy: -391.643 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.500 local terms energy: -151.939994 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -537.951267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.951267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.089924 (E_RNA) where: Base-Base interactions energy: -399.368 where: short stacking energy: -158.440 Base-Backbone interact. energy: -0.019 local terms energy: -138.702963 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -47.536 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: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -530.356130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.356130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.805198 (E_RNA) where: Base-Base interactions energy: -390.406 where: short stacking energy: -146.684 Base-Backbone interact. energy: 0.222 local terms energy: -140.621079 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -43.822 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -536.443389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.443389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.810694 (E_RNA) where: Base-Base interactions energy: -392.342 where: short stacking energy: -159.557 Base-Backbone interact. energy: -0.114 local terms energy: -144.354254 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -44.912 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: 422 Temperature: 1.250000 Total energy: -527.304095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.304095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.012072 (E_RNA) where: Base-Base interactions energy: -380.428 where: short stacking energy: -147.271 Base-Backbone interact. energy: -0.230 local terms energy: -147.353935 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -49.522 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -505.511584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.511584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.192064 (E_RNA) where: Base-Base interactions energy: -363.536 where: short stacking energy: -143.267 Base-Backbone interact. energy: -0.058 local terms energy: -142.598272 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -44.128 Dist. restrs. and SS energy: 0.680 (S_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: 422 Temperature: 1.350000 Total energy: -514.567768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.567768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.831947 (E_RNA) where: Base-Base interactions energy: -373.679 where: short stacking energy: -144.130 Base-Backbone interact. energy: -0.035 local terms energy: -141.117710 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -44.464 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: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -567.496086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.496086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.589049 (E_RNA) where: Base-Base interactions energy: -411.509 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.065 local terms energy: -156.015393 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -49.185 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: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -562.447681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.447681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.556308 (E_RNA) where: Base-Base interactions energy: -406.085 where: short stacking energy: -158.648 Base-Backbone interact. energy: -0.004 local terms energy: -156.467052 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -26.535 tors. eta vs tors. theta energy: -49.376 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: 423 Temperature: 1.000000 Total energy: -557.830093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.830093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.160524 (E_RNA) where: Base-Base interactions energy: -400.674 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.129 local terms energy: -157.357979 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -47.671 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: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -548.725447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.725447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.856469 (E_RNA) where: Base-Base interactions energy: -401.135 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.250 local terms energy: -147.471529 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -46.529 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -549.746705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.746705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.885591 (E_RNA) where: Base-Base interactions energy: -390.526 where: short stacking energy: -149.594 Base-Backbone interact. energy: -1.753 local terms energy: -157.606452 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -50.485 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: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -528.142592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.142592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.782784 (E_RNA) where: Base-Base interactions energy: -384.346 where: short stacking energy: -152.857 Base-Backbone interact. energy: -0.062 local terms energy: -144.374886 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -533.493611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.493611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.789022 (E_RNA) where: Base-Base interactions energy: -384.970 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.202 local terms energy: -148.616541 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -46.696 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: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -521.372046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.372046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.964878 (E_RNA) where: Base-Base interactions energy: -379.512 where: short stacking energy: -151.778 Base-Backbone interact. energy: -0.050 local terms energy: -142.402248 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -512.907067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.907067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.244448 (E_RNA) where: Base-Base interactions energy: -380.281 where: short stacking energy: -148.551 Base-Backbone interact. energy: -0.002 local terms energy: -132.960978 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -42.129 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: 4 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -511.889669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.889669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.045213 (E_RNA) where: Base-Base interactions energy: -374.643 where: short stacking energy: -135.368 Base-Backbone interact. energy: -0.123 local terms energy: -137.279055 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -45.163 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: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -564.345977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.345977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.477456 (E_RNA) where: Base-Base interactions energy: -416.005 where: short stacking energy: -158.902 Base-Backbone interact. energy: -0.061 local terms energy: -148.411054 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -46.934 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: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -556.081041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.081041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.554414 (E_RNA) where: Base-Base interactions energy: -405.271 where: short stacking energy: -155.934 Base-Backbone interact. energy: -0.987 local terms energy: -150.295865 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -45.672 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: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -556.688312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.688312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.807898 (E_RNA) where: Base-Base interactions energy: -396.252 where: short stacking energy: -152.832 Base-Backbone interact. energy: -0.766 local terms energy: -159.790276 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -538.976933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.976933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.132016 (E_RNA) where: Base-Base interactions energy: -396.800 where: short stacking energy: -153.197 Base-Backbone interact. energy: -0.014 local terms energy: -142.318561 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -39.592 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: 424 Temperature: 1.100000 Total energy: -542.201034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.201034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.560482 (E_RNA) where: Base-Base interactions energy: -393.669 where: short stacking energy: -157.562 Base-Backbone interact. energy: -0.049 local terms energy: -148.842521 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -46.594 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: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -535.844968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.844968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.969086 (E_RNA) where: Base-Base interactions energy: -391.529 where: short stacking energy: -155.249 Base-Backbone interact. energy: -0.007 local terms energy: -144.433091 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -44.908 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: 424 Temperature: 1.200000 Total energy: -525.406079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.406079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.817085 (E_RNA) where: Base-Base interactions energy: -387.654 where: short stacking energy: -151.013 Base-Backbone interact. energy: -0.467 local terms energy: -137.696229 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -45.249 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: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -528.029825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.029825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.382286 (E_RNA) where: Base-Base interactions energy: -386.374 where: short stacking energy: -153.238 Base-Backbone interact. energy: -0.258 local terms energy: -141.750440 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -46.523 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -512.303855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.303855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.006727 (E_RNA) where: Base-Base interactions energy: -372.904 where: short stacking energy: -141.223 Base-Backbone interact. energy: -0.112 local terms energy: -139.991154 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -506.881396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.881396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.283943 (E_RNA) where: Base-Base interactions energy: -371.922 where: short stacking energy: -144.289 Base-Backbone interact. energy: -0.018 local terms energy: -135.343727 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -46.917 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: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -568.609534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.609534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.660289 (E_RNA) where: Base-Base interactions energy: -405.031 where: short stacking energy: -159.606 Base-Backbone interact. energy: -0.058 local terms energy: -163.571254 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -566.901881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.901881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.158911 (E_RNA) where: Base-Base interactions energy: -406.068 where: short stacking energy: -158.288 Base-Backbone interact. energy: 0.034 local terms energy: -161.125364 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -49.085 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: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -556.023850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.023850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.436996 (E_RNA) where: Base-Base interactions energy: -400.456 where: short stacking energy: -157.223 Base-Backbone interact. energy: 0.421 local terms energy: -156.402266 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -49.835 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -556.913258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.913258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.421453 (E_RNA) where: Base-Base interactions energy: -393.473 where: short stacking energy: -154.209 Base-Backbone interact. energy: -0.098 local terms energy: -163.850521 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -49.357 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -543.347554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.347554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.529829 (E_RNA) where: Base-Base interactions energy: -388.830 where: short stacking energy: -157.549 Base-Backbone interact. energy: -0.158 local terms energy: -154.541561 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -46.719 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: 425 Temperature: 1.150000 Total energy: -540.457546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.457546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.525751 (E_RNA) where: Base-Base interactions energy: -388.644 where: short stacking energy: -150.835 Base-Backbone interact. energy: -0.001 local terms energy: -151.881284 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -47.166 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: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -524.522740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.522740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.822578 (E_RNA) where: Base-Base interactions energy: -378.615 where: short stacking energy: -147.004 Base-Backbone interact. energy: -0.041 local terms energy: -146.166954 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -529.357391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.357391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.633219 (E_RNA) where: Base-Base interactions energy: -396.392 where: short stacking energy: -156.132 Base-Backbone interact. energy: -0.009 local terms energy: -133.232835 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -47.447 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: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -504.204355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.204355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.584761 (E_RNA) where: Base-Base interactions energy: -364.095 where: short stacking energy: -144.997 Base-Backbone interact. energy: -0.756 local terms energy: -139.734487 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -516.078018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.078018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.935961 (E_RNA) where: Base-Base interactions energy: -378.156 where: short stacking energy: -140.984 Base-Backbone interact. energy: -0.062 local terms energy: -138.717868 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -565.503539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.503539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.524984 (E_RNA) where: Base-Base interactions energy: -418.287 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.022 local terms energy: -147.215359 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -48.763 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: 426 Temperature: 0.950000 Total energy: -565.407777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.407777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.487116 (E_RNA) where: Base-Base interactions energy: -406.895 where: short stacking energy: -159.292 Base-Backbone interact. energy: -0.053 local terms energy: -158.539163 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -48.802 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: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -556.432253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.432253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.553386 (E_RNA) where: Base-Base interactions energy: -400.250 where: short stacking energy: -158.144 Base-Backbone interact. energy: -0.001 local terms energy: -156.302002 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -549.153195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.153195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.669558 (E_RNA) where: Base-Base interactions energy: -395.990 where: short stacking energy: -152.452 Base-Backbone interact. energy: -0.026 local terms energy: -153.653383 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -542.951754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.951754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.167573 (E_RNA) where: Base-Base interactions energy: -388.412 where: short stacking energy: -155.958 Base-Backbone interact. energy: -0.002 local terms energy: -154.753284 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -42.971 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: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -533.894739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.894739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.206619 (E_RNA) where: Base-Base interactions energy: -397.545 where: short stacking energy: -156.001 Base-Backbone interact. energy: -0.016 local terms energy: -136.644666 where: bonds (distance) C4'-P energy: -6.442 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -25.573 tors. eta vs tors. theta energy: -49.014 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: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -529.753085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.753085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.163623 (E_RNA) where: Base-Base interactions energy: -392.998 where: short stacking energy: -151.282 Base-Backbone interact. energy: -0.097 local terms energy: -137.069091 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -47.666 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: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -523.128982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.128982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.758815 (E_RNA) where: Base-Base interactions energy: -382.852 where: short stacking energy: -152.052 Base-Backbone interact. energy: -0.139 local terms energy: -140.768075 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -520.734173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.734173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.112026 (E_RNA) where: Base-Base interactions energy: -372.923 where: short stacking energy: -139.217 Base-Backbone interact. energy: -0.044 local terms energy: -148.145276 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -47.482 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: 10 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -506.744134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.744134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.421960 (E_RNA) where: Base-Base interactions energy: -363.701 where: short stacking energy: -139.108 Base-Backbone interact. energy: -0.160 local terms energy: -143.561268 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -570.374246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.374246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.750711 (E_RNA) where: Base-Base interactions energy: -409.261 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.101 local terms energy: -161.389292 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -50.193 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: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -560.657244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.657244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.095980 (E_RNA) where: Base-Base interactions energy: -403.175 where: short stacking energy: -157.604 Base-Backbone interact. energy: 1.228 local terms energy: -159.149193 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -50.130 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: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -563.529567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.529567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.664063 (E_RNA) where: Base-Base interactions energy: -409.941 where: short stacking energy: -162.043 Base-Backbone interact. energy: -0.123 local terms energy: -153.599688 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -30.695 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -50.052 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: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -555.329428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.329428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.519977 (E_RNA) where: Base-Base interactions energy: -395.955 where: short stacking energy: -147.763 Base-Backbone interact. energy: -0.157 local terms energy: -159.407989 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -552.833835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.833835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.956527 (E_RNA) where: Base-Base interactions energy: -400.177 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.002 local terms energy: -152.776924 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -35.556 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -51.890 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: 427 Temperature: 1.150000 Total energy: -539.964011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.964011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.307632 (E_RNA) where: Base-Base interactions energy: -383.829 where: short stacking energy: -152.461 Base-Backbone interact. energy: -0.344 local terms energy: -156.134169 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -528.759974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.759974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.253353 (E_RNA) where: Base-Base interactions energy: -377.475 where: short stacking energy: -145.698 Base-Backbone interact. energy: -0.065 local terms energy: -151.713957 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -24.419 tors. eta vs tors. theta energy: -42.755 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: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -516.894580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.894580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.394228 (E_RNA) where: Base-Base interactions energy: -375.492 where: short stacking energy: -147.443 Base-Backbone interact. energy: -0.006 local terms energy: -141.896593 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -519.706016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.706016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.041835 (E_RNA) where: Base-Base interactions energy: -374.830 where: short stacking energy: -145.901 Base-Backbone interact. energy: -0.046 local terms energy: -145.165654 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -498.415950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.415950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.892336 (E_RNA) where: Base-Base interactions energy: -371.095 where: short stacking energy: -138.388 Base-Backbone interact. energy: -0.039 local terms energy: -127.758224 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -574.884134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.884134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.892695 (E_RNA) where: Base-Base interactions energy: -420.291 where: short stacking energy: -163.556 Base-Backbone interact. energy: -0.011 local terms energy: -154.590573 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -559.990707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.990707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.180801 (E_RNA) where: Base-Base interactions energy: -403.995 where: short stacking energy: -153.061 Base-Backbone interact. energy: -0.094 local terms energy: -156.092308 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -566.148423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.148423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.430098 (E_RNA) where: Base-Base interactions energy: -404.873 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.589 local terms energy: -160.968137 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -50.036 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: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -553.902345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.902345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.331619 (E_RNA) where: Base-Base interactions energy: -386.575 where: short stacking energy: -152.086 Base-Backbone interact. energy: -0.425 local terms energy: -167.331732 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -33.225 flat angles C4'-P-C4' energy: -36.830 flat angles P-C4'-P energy: -27.670 tors. eta vs tors. theta energy: -47.354 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: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -539.942934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.942934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.969275 (E_RNA) where: Base-Base interactions energy: -391.824 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.057 local terms energy: -148.088275 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -45.838 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: 1 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -549.390025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.390025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.677561 (E_RNA) where: Base-Base interactions energy: -395.037 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.013 local terms energy: -154.626792 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -48.954 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: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -533.076987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.076987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.259682 (E_RNA) where: Base-Base interactions energy: -389.225 where: short stacking energy: -142.736 Base-Backbone interact. energy: -0.045 local terms energy: -143.990144 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -44.682 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: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -525.980689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.980689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.844451 (E_RNA) where: Base-Base interactions energy: -382.950 where: short stacking energy: -153.546 Base-Backbone interact. energy: -0.123 local terms energy: -143.771158 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.864 (S_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: 428 Temperature: 1.300000 Total energy: -515.582508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.582508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.030385 (E_RNA) where: Base-Base interactions energy: -371.704 where: short stacking energy: -138.821 Base-Backbone interact. energy: -0.001 local terms energy: -144.325214 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -520.219302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.219302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.975398 (E_RNA) where: Base-Base interactions energy: -380.183 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.095 local terms energy: -140.696903 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -34.839 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -43.753 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -575.086650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.086650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.493853 (E_RNA) where: Base-Base interactions energy: -407.150 where: short stacking energy: -157.927 Base-Backbone interact. energy: -0.588 local terms energy: -167.755820 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -561.602243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.602243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.714873 (E_RNA) where: Base-Base interactions energy: -403.099 where: short stacking energy: -156.679 Base-Backbone interact. energy: -0.074 local terms energy: -158.541782 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.197 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: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -561.271342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.271342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.595022 (E_RNA) where: Base-Base interactions energy: -404.096 where: short stacking energy: -153.511 Base-Backbone interact. energy: -0.052 local terms energy: -157.447562 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -47.450 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: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -546.896735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.896735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.505422 (E_RNA) where: Base-Base interactions energy: -386.537 where: short stacking energy: -148.114 Base-Backbone interact. energy: -0.276 local terms energy: -160.692806 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -46.348 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: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -554.751704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.751704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.302236 (E_RNA) where: Base-Base interactions energy: -406.335 where: short stacking energy: -159.644 Base-Backbone interact. energy: -0.156 local terms energy: -148.811186 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -48.333 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: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -523.697201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.697201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.101130 (E_RNA) where: Base-Base interactions energy: -372.664 where: short stacking energy: -143.867 Base-Backbone interact. energy: 1.554 local terms energy: -152.991189 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -41.766 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -528.224049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.224049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.496435 (E_RNA) where: Base-Base interactions energy: -383.215 where: short stacking energy: -149.885 Base-Backbone interact. energy: -0.080 local terms energy: -145.201139 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -45.689 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: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -525.172293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.172293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.829476 (E_RNA) where: Base-Base interactions energy: -387.144 where: short stacking energy: -148.463 Base-Backbone interact. energy: -0.046 local terms energy: -138.640150 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -45.448 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: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -514.675021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.675021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.492284 (E_RNA) where: Base-Base interactions energy: -371.348 where: short stacking energy: -135.772 Base-Backbone interact. energy: -0.683 local terms energy: -143.460913 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: 0.817 (S_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: 429 Temperature: 1.350000 Total energy: -521.949220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.949220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.179133 (E_RNA) where: Base-Base interactions energy: -380.587 where: short stacking energy: -140.515 Base-Backbone interact. energy: -0.110 local terms energy: -141.482349 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -569.389681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.389681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.788825 (E_RNA) where: Base-Base interactions energy: -411.240 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.079 local terms energy: -158.469905 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -48.512 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: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -568.595730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.595730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.728644 (E_RNA) where: Base-Base interactions energy: -405.062 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.239 local terms energy: -163.428247 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -564.148798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.148798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.466992 (E_RNA) where: Base-Base interactions energy: -412.445 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.011 local terms energy: -152.011436 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -550.170336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.170336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.352926 (E_RNA) where: Base-Base interactions energy: -394.071 where: short stacking energy: -155.122 Base-Backbone interact. energy: -0.122 local terms energy: -156.159129 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -47.142 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: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -544.901465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.901465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.546204 (E_RNA) where: Base-Base interactions energy: -398.843 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.120 local terms energy: -146.583150 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -30.010 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -542.350345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.350345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.928950 (E_RNA) where: Base-Base interactions energy: -382.258 where: short stacking energy: -151.228 Base-Backbone interact. energy: -0.024 local terms energy: -160.646392 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -47.535 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -526.080041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.080041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.520140 (E_RNA) where: Base-Base interactions energy: -384.122 where: short stacking energy: -150.818 Base-Backbone interact. energy: -0.138 local terms energy: -142.260095 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -46.451 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: 8, replica: 10 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -524.520999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.520999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.853757 (E_RNA) where: Base-Base interactions energy: -375.504 where: short stacking energy: -148.472 Base-Backbone interact. energy: -0.029 local terms energy: -149.320512 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -509.988911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.988911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.176390 (E_RNA) where: Base-Base interactions energy: -381.063 where: short stacking energy: -143.898 Base-Backbone interact. energy: -0.056 local terms energy: -129.058117 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -41.260 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -508.673700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.673700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.958881 (E_RNA) where: Base-Base interactions energy: -383.964 where: short stacking energy: -147.504 Base-Backbone interact. energy: -0.103 local terms energy: -124.892211 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -45.800 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -566.788241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.788241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.837182 (E_RNA) where: Base-Base interactions energy: -409.906 where: short stacking energy: -161.534 Base-Backbone interact. energy: -0.087 local terms energy: -156.843927 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -564.340022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.340022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.439829 (E_RNA) where: Base-Base interactions energy: -402.917 where: short stacking energy: -155.047 Base-Backbone interact. energy: -0.078 local terms energy: -161.445134 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -49.085 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: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -564.542426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.542426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.779140 (E_RNA) where: Base-Base interactions energy: -408.272 where: short stacking energy: -157.981 Base-Backbone interact. energy: -0.016 local terms energy: -156.490702 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -50.125 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: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -551.382910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.382910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.740841 (E_RNA) where: Base-Base interactions energy: -399.065 where: short stacking energy: -153.158 Base-Backbone interact. energy: -0.089 local terms energy: -152.586276 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -50.991 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -550.005096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.005096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.090726 (E_RNA) where: Base-Base interactions energy: -403.238 where: short stacking energy: -160.804 Base-Backbone interact. energy: -0.011 local terms energy: -146.841966 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -46.587 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: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -533.576365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.576365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.436586 (E_RNA) where: Base-Base interactions energy: -385.882 where: short stacking energy: -148.656 Base-Backbone interact. energy: -0.098 local terms energy: -148.456503 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -538.623007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.623007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.290707 (E_RNA) where: Base-Base interactions energy: -385.418 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.016 local terms energy: -153.857150 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -48.125 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: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -521.651378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.651378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.926215 (E_RNA) where: Base-Base interactions energy: -376.844 where: short stacking energy: -141.599 Base-Backbone interact. energy: -0.009 local terms energy: -145.073370 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -46.032 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: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -516.163103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.163103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.166127 (E_RNA) where: Base-Base interactions energy: -378.667 where: short stacking energy: -144.039 Base-Backbone interact. energy: -0.074 local terms energy: -138.424810 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 1.003 (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: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -501.166498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.166498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.786614 (E_RNA) where: Base-Base interactions energy: -364.863 where: short stacking energy: -140.869 Base-Backbone interact. energy: -0.125 local terms energy: -136.798501 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -26.888 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -44.103 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -575.821969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.821969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.920981 (E_RNA) where: Base-Base interactions energy: -411.846 where: short stacking energy: -161.967 Base-Backbone interact. energy: -0.012 local terms energy: -164.062581 where: bonds (distance) C4'-P energy: -33.497 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -48.316 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: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -563.902058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.902058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.008381 (E_RNA) where: Base-Base interactions energy: -397.308 where: short stacking energy: -156.144 Base-Backbone interact. energy: -0.077 local terms energy: -166.622933 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -47.262 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: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -553.053759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.053759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.313564 (E_RNA) where: Base-Base interactions energy: -390.523 where: short stacking energy: -161.145 Base-Backbone interact. energy: 0.280 local terms energy: -163.070453 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.120 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -549.581167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.581167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.717599 (E_RNA) where: Base-Base interactions energy: -396.142 where: short stacking energy: -158.725 Base-Backbone interact. energy: -1.404 local terms energy: -152.172403 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -48.468 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: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -547.538328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.538328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.701916 (E_RNA) where: Base-Base interactions energy: -402.403 where: short stacking energy: -157.275 Base-Backbone interact. energy: 0.447 local terms energy: -145.746437 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -46.643 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: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -540.871678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.871678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.215605 (E_RNA) where: Base-Base interactions energy: -386.258 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.287 local terms energy: -154.670481 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -515.974189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.974189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.311420 (E_RNA) where: Base-Base interactions energy: -377.360 where: short stacking energy: -139.847 Base-Backbone interact. energy: 1.823 local terms energy: -140.774757 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -41.206 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: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -530.495469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.495469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.028303 (E_RNA) where: Base-Base interactions energy: -387.047 where: short stacking energy: -151.896 Base-Backbone interact. energy: -0.010 local terms energy: -143.971304 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -46.584 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -519.860868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.860868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.250898 (E_RNA) where: Base-Base interactions energy: -375.746 where: short stacking energy: -144.895 Base-Backbone interact. energy: -1.274 local terms energy: -143.230910 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -46.952 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -521.149822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.149822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.384797 (E_RNA) where: Base-Base interactions energy: -377.734 where: short stacking energy: -144.185 Base-Backbone interact. energy: -0.007 local terms energy: -143.644003 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -43.262 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: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -564.290317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.290317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.444870 (E_RNA) where: Base-Base interactions energy: -402.716 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.040 local terms energy: -161.688978 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -47.437 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: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -557.349369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.349369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.718252 (E_RNA) where: Base-Base interactions energy: -394.981 where: short stacking energy: -153.592 Base-Backbone interact. energy: -0.852 local terms energy: -161.885389 where: bonds (distance) C4'-P energy: -34.146 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -45.361 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: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -545.134759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.134759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.572529 (E_RNA) where: Base-Base interactions energy: -392.178 where: short stacking energy: -149.654 Base-Backbone interact. energy: -0.422 local terms energy: -152.972774 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -26.863 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -44.803 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: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -555.719934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.719934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.195632 (E_RNA) where: Base-Base interactions energy: -391.834 where: short stacking energy: -153.379 Base-Backbone interact. energy: -0.006 local terms energy: -164.355241 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -539.898314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.898314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.229934 (E_RNA) where: Base-Base interactions energy: -386.430 where: short stacking energy: -154.824 Base-Backbone interact. energy: -0.042 local terms energy: -153.757725 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -47.186 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: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -531.584831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.584831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.885121 (E_RNA) where: Base-Base interactions energy: -384.281 where: short stacking energy: -152.819 Base-Backbone interact. energy: -0.016 local terms energy: -147.587986 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -47.969 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: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -526.593716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.593716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.263724 (E_RNA) where: Base-Base interactions energy: -383.132 where: short stacking energy: -150.279 Base-Backbone interact. energy: -0.006 local terms energy: -144.126387 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.670 (S_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: 433 Temperature: 1.250000 Total energy: -519.552431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.552431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.984331 (E_RNA) where: Base-Base interactions energy: -381.471 where: short stacking energy: -145.808 Base-Backbone interact. energy: -0.009 local terms energy: -138.504233 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -45.649 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -516.828504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.828504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.616589 (E_RNA) where: Base-Base interactions energy: -371.166 where: short stacking energy: -140.917 Base-Backbone interact. energy: -0.001 local terms energy: -146.449312 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 0.788 (S_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: -519.001241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.001241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.742044 (E_RNA) where: Base-Base interactions energy: -370.748 where: short stacking energy: -150.591 Base-Backbone interact. energy: -0.011 local terms energy: -148.982995 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -566.437933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.437933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.841584 (E_RNA) where: Base-Base interactions energy: -404.721 where: short stacking energy: -161.060 Base-Backbone interact. energy: -0.004 local terms energy: -162.117296 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -46.955 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -571.830005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.830005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.076431 (E_RNA) where: Base-Base interactions energy: -401.281 where: short stacking energy: -154.668 Base-Backbone interact. energy: -0.092 local terms energy: -170.704325 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -50.192 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: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -568.561876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.561876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.877177 (E_RNA) where: Base-Base interactions energy: -407.759 where: short stacking energy: -168.293 Base-Backbone interact. energy: -0.028 local terms energy: -161.090110 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -33.957 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -49.862 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: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -549.370678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.370678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.841273 (E_RNA) where: Base-Base interactions energy: -390.771 where: short stacking energy: -150.816 Base-Backbone interact. energy: 1.555 local terms energy: -160.625464 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -43.972 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -534.626330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.626330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.844260 (E_RNA) where: Base-Base interactions energy: -390.981 where: short stacking energy: -151.802 Base-Backbone interact. energy: -0.094 local terms energy: -143.769362 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -47.075 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: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -547.480102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.480102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.781541 (E_RNA) where: Base-Base interactions energy: -396.462 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.077 local terms energy: -151.241927 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -529.807744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.807744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.086842 (E_RNA) where: Base-Base interactions energy: -384.023 where: short stacking energy: -144.016 Base-Backbone interact. energy: -0.075 local terms energy: -145.989622 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -49.351 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: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -528.067292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.067292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.500010 (E_RNA) where: Base-Base interactions energy: -379.806 where: short stacking energy: -149.382 Base-Backbone interact. energy: -0.012 local terms energy: -148.682026 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -46.385 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: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -519.435923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.435923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.693417 (E_RNA) where: Base-Base interactions energy: -383.009 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.149 local terms energy: -136.534839 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -47.132 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: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -500.756868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.756868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.677156 (E_RNA) where: Base-Base interactions energy: -363.030 where: short stacking energy: -138.847 Base-Backbone interact. energy: 0.341 local terms energy: -138.988443 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -44.570 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -570.383648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.383648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.540074 (E_RNA) where: Base-Base interactions energy: -411.547 where: short stacking energy: -165.328 Base-Backbone interact. energy: -0.451 local terms energy: -158.541839 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -568.811873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.811873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.093020 (E_RNA) where: Base-Base interactions energy: -407.922 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.160 local terms energy: -161.010489 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -50.459 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: 3, replica: 6 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -560.836838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.836838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.983008 (E_RNA) where: Base-Base interactions energy: -402.913 where: short stacking energy: -153.940 Base-Backbone interact. energy: -0.149 local terms energy: -157.920921 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -32.317 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -44.603 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: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -556.571135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.571135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.722048 (E_RNA) where: Base-Base interactions energy: -400.194 where: short stacking energy: -155.048 Base-Backbone interact. energy: -0.141 local terms energy: -156.387525 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -20.267 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: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -535.313181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.313181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.400412 (E_RNA) where: Base-Base interactions energy: -391.752 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.004 local terms energy: -143.644339 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -45.465 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: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -537.925065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.925065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.248186 (E_RNA) where: Base-Base interactions energy: -388.571 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.295 local terms energy: -149.382125 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -28.080 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -45.291 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -533.275447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.275447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.650279 (E_RNA) where: Base-Base interactions energy: -391.302 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.019 local terms energy: -142.329927 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -42.421 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -536.787747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.787747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.211622 (E_RNA) where: Base-Base interactions energy: -395.428 where: short stacking energy: -165.597 Base-Backbone interact. energy: -1.020 local terms energy: -140.763950 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -517.878684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.878684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.503692 (E_RNA) where: Base-Base interactions energy: -379.866 where: short stacking energy: -145.431 Base-Backbone interact. energy: -0.006 local terms energy: -138.632177 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -45.054 Dist. restrs. and SS energy: 0.625 (S_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: 435 Temperature: 1.350000 Total energy: -516.462394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.462394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.038466 (E_RNA) where: Base-Base interactions energy: -377.575 where: short stacking energy: -153.200 Base-Backbone interact. energy: 0.588 local terms energy: -140.051009 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -44.625 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: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -566.800121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.800121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.873201 (E_RNA) where: Base-Base interactions energy: -401.421 where: short stacking energy: -156.995 Base-Backbone interact. energy: -0.016 local terms energy: -165.436998 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -35.023 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -564.369132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.369132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.683689 (E_RNA) where: Base-Base interactions energy: -400.403 where: short stacking energy: -157.698 Base-Backbone interact. energy: -0.088 local terms energy: -164.192656 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -47.567 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: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -554.407363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.407363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.874947 (E_RNA) where: Base-Base interactions energy: -397.182 where: short stacking energy: -155.626 Base-Backbone interact. energy: -0.271 local terms energy: -157.421710 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -549.559652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.559652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.881489 (E_RNA) where: Base-Base interactions energy: -398.077 where: short stacking energy: -152.195 Base-Backbone interact. energy: -0.135 local terms energy: -151.669633 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -47.665 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: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -537.831043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.831043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.095567 (E_RNA) where: Base-Base interactions energy: -387.760 where: short stacking energy: -149.262 Base-Backbone interact. energy: -0.161 local terms energy: -150.174150 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -48.307 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: 6, replica: 10 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -539.425737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.425737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.971281 (E_RNA) where: Base-Base interactions energy: -394.628 where: short stacking energy: -159.893 Base-Backbone interact. energy: -0.031 local terms energy: -145.312112 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -528.105317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.105317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.224765 (E_RNA) where: Base-Base interactions energy: -381.183 where: short stacking energy: -146.960 Base-Backbone interact. energy: -0.022 local terms energy: -147.020356 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -520.558236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.558236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.140057 (E_RNA) where: Base-Base interactions energy: -376.973 where: short stacking energy: -150.309 Base-Backbone interact. energy: 1.898 local terms energy: -146.064381 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -520.979032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.979032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.064459 (E_RNA) where: Base-Base interactions energy: -372.897 where: short stacking energy: -145.313 Base-Backbone interact. energy: -0.001 local terms energy: -148.166784 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -507.110831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.110831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.558839 (E_RNA) where: Base-Base interactions energy: -372.844 where: short stacking energy: -139.873 Base-Backbone interact. energy: 0.310 local terms energy: -135.024174 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -43.516 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: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -573.958986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.958986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.220881 (E_RNA) where: Base-Base interactions energy: -411.347 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.002 local terms energy: -162.872201 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -562.282035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.282035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.777029 (E_RNA) where: Base-Base interactions energy: -407.108 where: short stacking energy: -158.372 Base-Backbone interact. energy: -0.025 local terms energy: -155.643509 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -556.622205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.622205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.787825 (E_RNA) where: Base-Base interactions energy: -398.540 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.152 local terms energy: -158.095622 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -26.009 tors. eta vs tors. theta energy: -45.626 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: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -561.904857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.904857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.071059 (E_RNA) where: Base-Base interactions energy: -393.450 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.117 local terms energy: -168.503643 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -48.581 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: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -540.974179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.974179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.195292 (E_RNA) where: Base-Base interactions energy: -391.908 where: short stacking energy: -152.061 Base-Backbone interact. energy: -0.023 local terms energy: -149.263571 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -43.489 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: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -544.543652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.543652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.130674 (E_RNA) where: Base-Base interactions energy: -389.108 where: short stacking energy: -152.578 Base-Backbone interact. energy: -0.021 local terms energy: -156.002308 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -533.951123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.951123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.999390 (E_RNA) where: Base-Base interactions energy: -392.754 where: short stacking energy: -152.243 Base-Backbone interact. energy: -0.888 local terms energy: -140.358205 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -24.097 tors. eta vs tors. theta energy: -47.297 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: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -550.454663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.454663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.260713 (E_RNA) where: Base-Base interactions energy: -388.275 where: short stacking energy: -152.212 Base-Backbone interact. energy: -0.004 local terms energy: -162.981163 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -494.479314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.479314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.942120 (E_RNA) where: Base-Base interactions energy: -355.847 where: short stacking energy: -136.427 Base-Backbone interact. energy: -0.115 local terms energy: -138.980538 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -530.476681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.476681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.257761 (E_RNA) where: Base-Base interactions energy: -386.575 where: short stacking energy: -145.491 Base-Backbone interact. energy: -0.042 local terms energy: -144.640255 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -45.947 Dist. restrs. and SS energy: 0.781 (S_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: 438 Temperature: 0.900000 Total energy: -576.309889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.309889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.667054 (E_RNA) where: Base-Base interactions energy: -408.147 where: short stacking energy: -157.288 Base-Backbone interact. energy: -0.099 local terms energy: -168.420875 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -50.772 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -559.293209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.293209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.513573 (E_RNA) where: Base-Base interactions energy: -393.459 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.405 local terms energy: -165.650244 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -46.563 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: 9 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -566.408401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.408401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.545196 (E_RNA) where: Base-Base interactions energy: -409.917 where: short stacking energy: -165.132 Base-Backbone interact. energy: -0.338 local terms energy: -156.290790 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -49.179 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: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -557.404941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.404941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.585794 (E_RNA) where: Base-Base interactions energy: -404.162 where: short stacking energy: -163.132 Base-Backbone interact. energy: -0.005 local terms energy: -153.419484 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -542.426331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.426331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.394667 (E_RNA) where: Base-Base interactions energy: -393.048 where: short stacking energy: -155.205 Base-Backbone interact. energy: -0.053 local terms energy: -150.293010 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -539.500805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.500805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.993618 (E_RNA) where: Base-Base interactions energy: -390.448 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.745 local terms energy: -148.800036 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -45.111 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: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -538.948711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.948711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.581040 (E_RNA) where: Base-Base interactions energy: -388.496 where: short stacking energy: -154.689 Base-Backbone interact. energy: -0.010 local terms energy: -151.075263 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -513.788483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.788483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.409417 (E_RNA) where: Base-Base interactions energy: -369.552 where: short stacking energy: -140.795 Base-Backbone interact. energy: -0.173 local terms energy: -144.684237 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -40.595 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -522.560057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.560057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.926765 (E_RNA) where: Base-Base interactions energy: -382.547 where: short stacking energy: -145.942 Base-Backbone interact. energy: -0.094 local terms energy: -140.285945 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -45.346 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: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -489.367177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.367177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.161229 (E_RNA) where: Base-Base interactions energy: -356.495 where: short stacking energy: -144.492 Base-Backbone interact. energy: 1.160 local terms energy: -134.826003 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -579.080609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.080609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.527351 (E_RNA) where: Base-Base interactions energy: -416.051 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.028 local terms energy: -163.448957 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -47.184 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: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -564.023081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.023081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.325576 (E_RNA) where: Base-Base interactions energy: -406.209 where: short stacking energy: -157.272 Base-Backbone interact. energy: -1.061 local terms energy: -157.055138 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -47.594 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: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -564.520233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.520233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.918890 (E_RNA) where: Base-Base interactions energy: -404.466 where: short stacking energy: -160.338 Base-Backbone interact. energy: -0.033 local terms energy: -160.419467 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -48.185 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: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -550.600365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.600365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.867905 (E_RNA) where: Base-Base interactions energy: -399.434 where: short stacking energy: -156.117 Base-Backbone interact. energy: -0.047 local terms energy: -151.386144 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -41.115 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: 8 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -542.424392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.424392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.646032 (E_RNA) where: Base-Base interactions energy: -377.512 where: short stacking energy: -149.463 Base-Backbone interact. energy: -0.097 local terms energy: -165.036674 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -536.837416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.837416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.005120 (E_RNA) where: Base-Base interactions energy: -394.877 where: short stacking energy: -147.143 Base-Backbone interact. energy: -0.047 local terms energy: -142.081840 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -45.977 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: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -527.353052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.353052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.967549 (E_RNA) where: Base-Base interactions energy: -365.825 where: short stacking energy: -140.445 Base-Backbone interact. energy: -0.004 local terms energy: -162.138963 where: bonds (distance) C4'-P energy: -32.817 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -42.559 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -523.726357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.726357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.104174 (E_RNA) where: Base-Base interactions energy: -375.241 where: short stacking energy: -145.540 Base-Backbone interact. energy: -0.142 local terms energy: -148.721331 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -50.187 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: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -520.228774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.228774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.955929 (E_RNA) where: Base-Base interactions energy: -372.410 where: short stacking energy: -143.294 Base-Backbone interact. energy: -0.001 local terms energy: -148.544854 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -45.001 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -520.992432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.992432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.784837 (E_RNA) where: Base-Base interactions energy: -382.651 where: short stacking energy: -152.144 Base-Backbone interact. energy: -0.031 local terms energy: -139.103383 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -50.170 Dist. restrs. and SS energy: 0.792 (S_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: 440 Temperature: 0.900000 Total energy: -569.243335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.243335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.447325 (E_RNA) where: Base-Base interactions energy: -405.784 where: short stacking energy: -155.521 Base-Backbone interact. energy: -0.063 local terms energy: -163.599714 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -47.801 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: 440 Temperature: 0.950000 Total energy: -565.121360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.121360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.483082 (E_RNA) where: Base-Base interactions energy: -397.145 where: short stacking energy: -154.498 Base-Backbone interact. energy: -0.014 local terms energy: -168.323959 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -50.630 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: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -547.657317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.657317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.920161 (E_RNA) where: Base-Base interactions energy: -391.845 where: short stacking energy: -149.958 Base-Backbone interact. energy: -0.620 local terms energy: -155.455486 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -551.254019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.254019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.436307 (E_RNA) where: Base-Base interactions energy: -392.273 where: short stacking energy: -155.017 Base-Backbone interact. energy: 0.114 local terms energy: -159.277149 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -547.221235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.221235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.365426 (E_RNA) where: Base-Base interactions energy: -392.083 where: short stacking energy: -152.194 Base-Backbone interact. energy: -0.079 local terms energy: -155.203512 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -32.970 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -535.435109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.435109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.306176 (E_RNA) where: Base-Base interactions energy: -387.140 where: short stacking energy: -151.759 Base-Backbone interact. energy: -0.089 local terms energy: -149.077485 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -48.441 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: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -522.369930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.369930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.699370 (E_RNA) where: Base-Base interactions energy: -384.434 where: short stacking energy: -154.881 Base-Backbone interact. energy: -0.078 local terms energy: -138.186522 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -533.156893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.156893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.610723 (E_RNA) where: Base-Base interactions energy: -382.073 where: short stacking energy: -148.683 Base-Backbone interact. energy: -0.014 local terms energy: -151.523773 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -49.110 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -502.482403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.482403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.301964 (E_RNA) where: Base-Base interactions energy: -363.062 where: short stacking energy: -140.580 Base-Backbone interact. energy: -0.444 local terms energy: -139.795636 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -42.377 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -520.142123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.142123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.401597 (E_RNA) where: Base-Base interactions energy: -385.298 where: short stacking energy: -145.634 Base-Backbone interact. energy: -0.018 local terms energy: -135.085476 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -573.683065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.683065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.834751 (E_RNA) where: Base-Base interactions energy: -415.768 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.014 local terms energy: -158.052851 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -47.931 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: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -566.501368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.501368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.745513 (E_RNA) where: Base-Base interactions energy: -397.567 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.009 local terms energy: -169.169550 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -37.123 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -49.180 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: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -564.400992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.400992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.926402 (E_RNA) where: Base-Base interactions energy: -401.582 where: short stacking energy: -166.488 Base-Backbone interact. energy: 0.689 local terms energy: -164.033638 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -50.377 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -545.718903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.718903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.970195 (E_RNA) where: Base-Base interactions energy: -390.568 where: short stacking energy: -151.646 Base-Backbone interact. energy: -0.011 local terms energy: -155.391099 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -44.539 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: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -545.889714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.889714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.993480 (E_RNA) where: Base-Base interactions energy: -384.328 where: short stacking energy: -149.225 Base-Backbone interact. energy: -0.233 local terms energy: -161.432268 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -45.258 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: 441 Temperature: 1.150000 Total energy: -535.486481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.486481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.730461 (E_RNA) where: Base-Base interactions energy: -400.579 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.036 local terms energy: -135.115778 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -528.631912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.631912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.061105 (E_RNA) where: Base-Base interactions energy: -377.338 where: short stacking energy: -144.127 Base-Backbone interact. energy: -0.418 local terms energy: -151.305847 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -524.586599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.586599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.046904 (E_RNA) where: Base-Base interactions energy: -386.487 where: short stacking energy: -145.880 Base-Backbone interact. energy: -0.103 local terms energy: -138.456975 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -519.148399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.148399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.430496 (E_RNA) where: Base-Base interactions energy: -377.266 where: short stacking energy: -144.406 Base-Backbone interact. energy: -0.189 local terms energy: -141.974801 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -510.240116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.240116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.369228 (E_RNA) where: Base-Base interactions energy: -373.506 where: short stacking energy: -143.671 Base-Backbone interact. energy: -0.246 local terms energy: -136.617533 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -46.758 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: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -568.741145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.741145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.035846 (E_RNA) where: Base-Base interactions energy: -410.495 where: short stacking energy: -164.181 Base-Backbone interact. energy: -0.018 local terms energy: -158.523120 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -50.108 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: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -563.166250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.166250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.264331 (E_RNA) where: Base-Base interactions energy: -398.122 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.050 local terms energy: -165.091757 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -47.968 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: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -545.587473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.587473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.678622 (E_RNA) where: Base-Base interactions energy: -396.119 where: short stacking energy: -156.968 Base-Backbone interact. energy: -0.467 local terms energy: -149.092150 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -45.804 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -548.762359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.762359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.264265 (E_RNA) where: Base-Base interactions energy: -386.728 where: short stacking energy: -151.746 Base-Backbone interact. energy: -0.460 local terms energy: -162.075687 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -46.555 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -549.029469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.029469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.244979 (E_RNA) where: Base-Base interactions energy: -394.298 where: short stacking energy: -151.817 Base-Backbone interact. energy: -0.097 local terms energy: -154.850593 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -46.491 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: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -533.657291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.657291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.848844 (E_RNA) where: Base-Base interactions energy: -386.161 where: short stacking energy: -150.367 Base-Backbone interact. energy: 0.155 local terms energy: -147.842746 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -45.233 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: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -529.616681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.616681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.817508 (E_RNA) where: Base-Base interactions energy: -382.711 where: short stacking energy: -144.704 Base-Backbone interact. energy: -0.134 local terms energy: -146.972974 where: bonds (distance) C4'-P energy: -22.415 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -44.518 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -519.822979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.822979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.049670 (E_RNA) where: Base-Base interactions energy: -381.252 where: short stacking energy: -146.613 Base-Backbone interact. energy: -0.003 local terms energy: -138.794619 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -48.735 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: 1 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -524.335121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.335121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.534189 (E_RNA) where: Base-Base interactions energy: -381.065 where: short stacking energy: -145.860 Base-Backbone interact. energy: 0.377 local terms energy: -143.845879 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -510.980525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.980525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.287669 (E_RNA) where: Base-Base interactions energy: -371.541 where: short stacking energy: -140.713 Base-Backbone interact. energy: -0.008 local terms energy: -139.738551 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -46.125 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -572.349031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.349031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.484958 (E_RNA) where: Base-Base interactions energy: -416.189 where: short stacking energy: -164.970 Base-Backbone interact. energy: -0.049 local terms energy: -156.246544 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -46.060 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: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -569.455673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.455673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.699122 (E_RNA) where: Base-Base interactions energy: -406.527 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.035 local terms energy: -163.136827 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -34.385 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -49.800 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: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -555.061512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.061512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.484513 (E_RNA) where: Base-Base interactions energy: -398.820 where: short stacking energy: -158.075 Base-Backbone interact. energy: -0.582 local terms energy: -156.082504 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -48.254 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: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -551.085168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.085168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.459424 (E_RNA) where: Base-Base interactions energy: -398.961 where: short stacking energy: -159.456 Base-Backbone interact. energy: -0.058 local terms energy: -152.440382 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -48.541 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: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -540.665486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.665486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.133698 (E_RNA) where: Base-Base interactions energy: -392.401 where: short stacking energy: -149.733 Base-Backbone interact. energy: -0.179 local terms energy: -148.554138 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -541.157800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.157800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.332882 (E_RNA) where: Base-Base interactions energy: -390.495 where: short stacking energy: -156.852 Base-Backbone interact. energy: -0.058 local terms energy: -150.779273 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -48.250 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: 6 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -527.431525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.431525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.743392 (E_RNA) where: Base-Base interactions energy: -382.166 where: short stacking energy: -139.356 Base-Backbone interact. energy: -0.091 local terms energy: -145.486125 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -28.786 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -41.753 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: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -530.823189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.823189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.169692 (E_RNA) where: Base-Base interactions energy: -391.337 where: short stacking energy: -148.898 Base-Backbone interact. energy: -0.064 local terms energy: -139.768334 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -48.048 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: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -525.182802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.182802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.645844 (E_RNA) where: Base-Base interactions energy: -392.181 where: short stacking energy: -160.421 Base-Backbone interact. energy: -0.467 local terms energy: -132.997663 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -505.933405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.933405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.643200 (E_RNA) where: Base-Base interactions energy: -368.706 where: short stacking energy: -142.736 Base-Backbone interact. energy: -0.117 local terms energy: -137.819451 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -25.825 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -571.926461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.926461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.085437 (E_RNA) where: Base-Base interactions energy: -416.962 where: short stacking energy: -164.112 Base-Backbone interact. energy: 1.673 local terms energy: -156.795876 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -48.085 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: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -557.765651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.765651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.119937 (E_RNA) where: Base-Base interactions energy: -402.110 where: short stacking energy: -156.241 Base-Backbone interact. energy: 0.283 local terms energy: -156.292707 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -48.046 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: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -559.684202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.684202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.212750 (E_RNA) where: Base-Base interactions energy: -398.789 where: short stacking energy: -149.513 Base-Backbone interact. energy: -0.076 local terms energy: -161.348340 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 0.529 (S_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: 444 Temperature: 1.050000 Total energy: -557.287061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.287061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.393346 (E_RNA) where: Base-Base interactions energy: -399.070 where: short stacking energy: -152.467 Base-Backbone interact. energy: -0.038 local terms energy: -158.284855 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -48.579 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: 4 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -538.401302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.401302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.422637 (E_RNA) where: Base-Base interactions energy: -389.583 where: short stacking energy: -146.443 Base-Backbone interact. energy: -0.060 local terms energy: -148.778932 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -48.203 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: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -539.543160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.543160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.845430 (E_RNA) where: Base-Base interactions energy: -389.247 where: short stacking energy: -150.062 Base-Backbone interact. energy: -0.011 local terms energy: -150.587017 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -47.685 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: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -526.522852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.522852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.729858 (E_RNA) where: Base-Base interactions energy: -378.818 where: short stacking energy: -147.911 Base-Backbone interact. energy: -0.400 local terms energy: -147.511063 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -44.435 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: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -512.276809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.276809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.745616 (E_RNA) where: Base-Base interactions energy: -372.632 where: short stacking energy: -140.296 Base-Backbone interact. energy: -0.053 local terms energy: -140.060588 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -38.667 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: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -511.646639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.646639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.058039 (E_RNA) where: Base-Base interactions energy: -383.219 where: short stacking energy: -151.927 Base-Backbone interact. energy: -0.033 local terms energy: -128.805470 where: bonds (distance) C4'-P energy: -23.876 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -43.393 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: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -504.335921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.335921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.998109 (E_RNA) where: Base-Base interactions energy: -367.283 where: short stacking energy: -148.162 Base-Backbone interact. energy: -0.344 local terms energy: -137.371106 where: bonds (distance) C4'-P energy: -32.533 bonds (distance) P-C4' energy: -13.333 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -44.691 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -572.121849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.121849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.190128 (E_RNA) where: Base-Base interactions energy: -412.560 where: short stacking energy: -156.653 Base-Backbone interact. energy: -0.281 local terms energy: -159.349228 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -45.397 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: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -571.030763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.030763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.218822 (E_RNA) where: Base-Base interactions energy: -410.941 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.266 local terms energy: -160.012117 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -560.652013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.652013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.055388 (E_RNA) where: Base-Base interactions energy: -407.460 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.074 local terms energy: -153.521854 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -47.487 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: 4, replica: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -551.780328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.780328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.044725 (E_RNA) where: Base-Base interactions energy: -393.073 where: short stacking energy: -158.874 Base-Backbone interact. energy: -0.099 local terms energy: -158.872356 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -553.218915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.218915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.451265 (E_RNA) where: Base-Base interactions energy: -391.370 where: short stacking energy: -156.663 Base-Backbone interact. energy: -1.076 local terms energy: -161.004340 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -538.253894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.253894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.599689 (E_RNA) where: Base-Base interactions energy: -388.659 where: short stacking energy: -153.324 Base-Backbone interact. energy: -0.342 local terms energy: -149.598898 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -46.216 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -535.196559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.196559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.622903 (E_RNA) where: Base-Base interactions energy: -379.383 where: short stacking energy: -147.572 Base-Backbone interact. energy: -0.033 local terms energy: -156.206627 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -49.370 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: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -526.965158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.965158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.193791 (E_RNA) where: Base-Base interactions energy: -384.054 where: short stacking energy: -144.914 Base-Backbone interact. energy: -0.305 local terms energy: -142.834472 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -42.163 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: 9, replica: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -514.761026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.761026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.911708 (E_RNA) where: Base-Base interactions energy: -381.594 where: short stacking energy: -146.668 Base-Backbone interact. energy: -0.076 local terms energy: -133.241764 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -45.299 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: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -494.467461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.467461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.807140 (E_RNA) where: Base-Base interactions energy: -369.398 where: short stacking energy: -144.950 Base-Backbone interact. energy: -0.188 local terms energy: -125.220546 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -42.774 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -567.799868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.799868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.858290 (E_RNA) where: Base-Base interactions energy: -414.237 where: short stacking energy: -163.182 Base-Backbone interact. energy: -0.014 local terms energy: -153.607849 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -48.279 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: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -571.357684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.357684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.523263 (E_RNA) where: Base-Base interactions energy: -407.143 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.003 local terms energy: -164.377297 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -556.905516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.905516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.232741 (E_RNA) where: Base-Base interactions energy: -398.677 where: short stacking energy: -155.446 Base-Backbone interact. energy: -0.007 local terms energy: -158.548786 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -44.560 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: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -549.618943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.618943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.732936 (E_RNA) where: Base-Base interactions energy: -402.404 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.001 local terms energy: -147.328036 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -25.219 tors. eta vs tors. theta energy: -47.293 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: 446 Temperature: 1.100000 Total energy: -542.516671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.516671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.744626 (E_RNA) where: Base-Base interactions energy: -384.078 where: short stacking energy: -150.276 Base-Backbone interact. energy: -0.080 local terms energy: -158.587044 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -45.162 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: 446 Temperature: 1.150000 Total energy: -535.860092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.860092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.996701 (E_RNA) where: Base-Base interactions energy: -392.757 where: short stacking energy: -150.043 Base-Backbone interact. energy: 1.213 local terms energy: -144.452530 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -48.356 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: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -515.855392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.855392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.168895 (E_RNA) where: Base-Base interactions energy: -379.431 where: short stacking energy: -144.636 Base-Backbone interact. energy: -0.425 local terms energy: -136.313031 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -44.630 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: 8, replica: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -527.522524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.522524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.910029 (E_RNA) where: Base-Base interactions energy: -382.504 where: short stacking energy: -151.751 Base-Backbone interact. energy: -0.069 local terms energy: -145.336901 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -527.297503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.297503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.744687 (E_RNA) where: Base-Base interactions energy: -377.954 where: short stacking energy: -145.131 Base-Backbone interact. energy: -0.029 local terms energy: -149.760886 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -45.844 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: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -519.128448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.128448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.673371 (E_RNA) where: Base-Base interactions energy: -376.522 where: short stacking energy: -149.480 Base-Backbone interact. energy: -0.135 local terms energy: -143.016502 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -45.050 Dist. restrs. and SS energy: 0.545 (S_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: 447 Temperature: 0.900000 Total energy: -576.060217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.060217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.280589 (E_RNA) where: Base-Base interactions energy: -414.409 where: short stacking energy: -165.656 Base-Backbone interact. energy: -0.061 local terms energy: -161.810331 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -50.487 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: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -566.037227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.037227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.247109 (E_RNA) where: Base-Base interactions energy: -399.019 where: short stacking energy: -160.111 Base-Backbone interact. energy: -1.183 local terms energy: -166.045706 where: bonds (distance) C4'-P energy: -31.153 bonds (distance) P-C4' energy: -30.942 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -555.634230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.634230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.676659 (E_RNA) where: Base-Base interactions energy: -397.284 where: short stacking energy: -154.983 Base-Backbone interact. energy: -0.084 local terms energy: -158.309150 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -27.735 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -550.170454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.170454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.447016 (E_RNA) where: Base-Base interactions energy: -399.164 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.248 local terms energy: -151.035483 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -548.480574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.480574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.865558 (E_RNA) where: Base-Base interactions energy: -393.030 where: short stacking energy: -153.600 Base-Backbone interact. energy: -0.121 local terms energy: -155.714455 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -48.053 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: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -535.784212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.784212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.267650 (E_RNA) where: Base-Base interactions energy: -384.762 where: short stacking energy: -151.157 Base-Backbone interact. energy: -0.009 local terms energy: -151.497056 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -528.943456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.943456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.305773 (E_RNA) where: Base-Base interactions energy: -388.338 where: short stacking energy: -150.764 Base-Backbone interact. energy: -0.062 local terms energy: -140.905986 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -517.261578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.261578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.776188 (E_RNA) where: Base-Base interactions energy: -379.105 where: short stacking energy: -148.967 Base-Backbone interact. energy: -0.021 local terms energy: -138.650603 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -50.668 Dist. restrs. and SS energy: 0.515 (S_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: 447 Temperature: 1.300000 Total energy: -513.915666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.915666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.230745 (E_RNA) where: Base-Base interactions energy: -367.408 where: short stacking energy: -147.111 Base-Backbone interact. energy: -0.096 local terms energy: -146.726394 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -45.972 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: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -508.966952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.966952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.568751 (E_RNA) where: Base-Base interactions energy: -379.952 where: short stacking energy: -151.751 Base-Backbone interact. energy: -0.281 local terms energy: -129.335827 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -568.629077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.629077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.018733 (E_RNA) where: Base-Base interactions energy: -406.786 where: short stacking energy: -158.963 Base-Backbone interact. energy: -0.430 local terms energy: -161.803258 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -46.203 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: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -566.828082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.828082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.934327 (E_RNA) where: Base-Base interactions energy: -410.226 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.248 local terms energy: -156.460578 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -562.731463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.731463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.957446 (E_RNA) where: Base-Base interactions energy: -402.163 where: short stacking energy: -161.504 Base-Backbone interact. energy: -0.403 local terms energy: -160.391704 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -49.414 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: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -563.498997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.498997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.710356 (E_RNA) where: Base-Base interactions energy: -405.568 where: short stacking energy: -160.071 Base-Backbone interact. energy: -0.206 local terms energy: -157.935795 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -51.231 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: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -539.522599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.522599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.938321 (E_RNA) where: Base-Base interactions energy: -389.812 where: short stacking energy: -151.803 Base-Backbone interact. energy: -0.037 local terms energy: -150.089075 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -45.183 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -538.547940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.547940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.025438 (E_RNA) where: Base-Base interactions energy: -385.570 where: short stacking energy: -150.597 Base-Backbone interact. energy: -0.015 local terms energy: -153.440285 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -534.087977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.087977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.457070 (E_RNA) where: Base-Base interactions energy: -381.912 where: short stacking energy: -146.569 Base-Backbone interact. energy: -0.039 local terms energy: -152.506381 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -43.064 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: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -521.412131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.412131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.748842 (E_RNA) where: Base-Base interactions energy: -384.814 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.056 local terms energy: -136.878803 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -48.904 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: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -518.647423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.647423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.997157 (E_RNA) where: Base-Base interactions energy: -389.886 where: short stacking energy: -149.384 Base-Backbone interact. energy: -0.101 local terms energy: -129.010636 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -43.811 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: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -517.730000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.730000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.022184 (E_RNA) where: Base-Base interactions energy: -366.637 where: short stacking energy: -139.704 Base-Backbone interact. energy: -0.007 local terms energy: -151.377864 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -44.754 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: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -567.030346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.030346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.367305 (E_RNA) where: Base-Base interactions energy: -402.209 where: short stacking energy: -157.688 Base-Backbone interact. energy: -0.389 local terms energy: -164.770024 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -49.659 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: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -566.405033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.405033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.470670 (E_RNA) where: Base-Base interactions energy: -402.053 where: short stacking energy: -156.755 Base-Backbone interact. energy: -0.004 local terms energy: -164.414087 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -46.588 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -554.639411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.639411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.825857 (E_RNA) where: Base-Base interactions energy: -400.565 where: short stacking energy: -152.734 Base-Backbone interact. energy: -0.652 local terms energy: -153.609080 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -44.056 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: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -553.968408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.968408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.070932 (E_RNA) where: Base-Base interactions energy: -398.646 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.003 local terms energy: -155.421111 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -48.658 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: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -547.810491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.810491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.314755 (E_RNA) where: Base-Base interactions energy: -403.056 where: short stacking energy: -157.430 Base-Backbone interact. energy: -0.058 local terms energy: -145.201632 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -45.202 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -534.637150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.637150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.536831 (E_RNA) where: Base-Base interactions energy: -390.115 where: short stacking energy: -148.970 Base-Backbone interact. energy: -0.069 local terms energy: -145.352814 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.900 (S_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: 449 Temperature: 1.200000 Total energy: -523.486435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.486435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.922043 (E_RNA) where: Base-Base interactions energy: -369.493 where: short stacking energy: -141.835 Base-Backbone interact. energy: -0.042 local terms energy: -154.386482 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -44.010 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: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -525.014473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.014473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.360547 (E_RNA) where: Base-Base interactions energy: -384.135 where: short stacking energy: -151.857 Base-Backbone interact. energy: -0.033 local terms energy: -141.192135 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -31.951 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -48.653 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: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -521.295854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.295854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.711189 (E_RNA) where: Base-Base interactions energy: -379.859 where: short stacking energy: -145.404 Base-Backbone interact. energy: -0.145 local terms energy: -141.707569 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -44.827 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -505.518619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.518619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.987973 (E_RNA) where: Base-Base interactions energy: -371.438 where: short stacking energy: -140.022 Base-Backbone interact. energy: -0.134 local terms energy: -134.416421 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -569.016620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.016620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.184468 (E_RNA) where: Base-Base interactions energy: -401.048 where: short stacking energy: -156.708 Base-Backbone interact. energy: -0.006 local terms energy: -168.129981 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.931 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: 2, replica: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -556.301370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.301370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.869866 (E_RNA) where: Base-Base interactions energy: -399.421 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.041 local terms energy: -157.407496 where: bonds (distance) C4'-P energy: -31.346 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -552.137456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.137456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.359806 (E_RNA) where: Base-Base interactions energy: -396.856 where: short stacking energy: -154.683 Base-Backbone interact. energy: -1.200 local terms energy: -154.303464 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -42.630 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: 4, replica: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -545.291169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.291169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.577256 (E_RNA) where: Base-Base interactions energy: -395.334 where: short stacking energy: -148.151 Base-Backbone interact. energy: -0.059 local terms energy: -150.184259 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -541.408485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.408485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.751908 (E_RNA) where: Base-Base interactions energy: -386.800 where: short stacking energy: -148.197 Base-Backbone interact. energy: -0.148 local terms energy: -154.804756 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -46.116 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: 6, replica: 7 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -535.746302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.746302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.803927 (E_RNA) where: Base-Base interactions energy: -399.733 where: short stacking energy: -156.281 Base-Backbone interact. energy: -0.004 local terms energy: -136.067180 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -538.521915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.521915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.741323 (E_RNA) where: Base-Base interactions energy: -387.694 where: short stacking energy: -149.087 Base-Backbone interact. energy: -0.119 local terms energy: -150.928627 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -522.240031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.240031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.687647 (E_RNA) where: Base-Base interactions energy: -378.018 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.132 local terms energy: -144.537837 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -33.239 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -41.960 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: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -513.915298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.915298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.640923 (E_RNA) where: Base-Base interactions energy: -366.142 where: short stacking energy: -135.816 Base-Backbone interact. energy: -0.061 local terms energy: -148.437841 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 0.726 (S_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: 450 Temperature: 1.350000 Total energy: -506.552614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.552614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.921334 (E_RNA) where: Base-Base interactions energy: -370.323 where: short stacking energy: -146.010 Base-Backbone interact. energy: -0.667 local terms energy: -135.930590 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -45.941 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: 1 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -570.231935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.231935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.514996 (E_RNA) where: Base-Base interactions energy: -408.655 where: short stacking energy: -161.719 Base-Backbone interact. energy: -0.171 local terms energy: -161.689216 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -47.116 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: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -565.840248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.840248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.033414 (E_RNA) where: Base-Base interactions energy: -403.013 where: short stacking energy: -157.015 Base-Backbone interact. energy: -0.007 local terms energy: -163.013501 where: bonds (distance) C4'-P energy: -31.899 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -49.087 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: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -558.274905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.274905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.331742 (E_RNA) where: Base-Base interactions energy: -400.647 where: short stacking energy: -158.006 Base-Backbone interact. energy: -0.060 local terms energy: -157.624623 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -25.800 tors. eta vs tors. theta energy: -47.092 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: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -544.649732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.649732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.926959 (E_RNA) where: Base-Base interactions energy: -392.886 where: short stacking energy: -149.963 Base-Backbone interact. energy: -0.079 local terms energy: -151.961917 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -542.841115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.841115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.009313 (E_RNA) where: Base-Base interactions energy: -393.429 where: short stacking energy: -151.432 Base-Backbone interact. energy: -0.006 local terms energy: -149.574943 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -44.139 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -532.504723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.504723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.731028 (E_RNA) where: Base-Base interactions energy: -384.348 where: short stacking energy: -147.101 Base-Backbone interact. energy: -0.037 local terms energy: -148.345972 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -48.700 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: 451 Temperature: 1.200000 Total energy: -533.284533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.284533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.578675 (E_RNA) where: Base-Base interactions energy: -384.716 where: short stacking energy: -149.204 Base-Backbone interact. energy: -0.007 local terms energy: -148.855774 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -524.619265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.619265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.080609 (E_RNA) where: Base-Base interactions energy: -383.258 where: short stacking energy: -143.779 Base-Backbone interact. energy: -0.052 local terms energy: -141.770669 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -44.211 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -515.763748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.763748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.234640 (E_RNA) where: Base-Base interactions energy: -378.039 where: short stacking energy: -143.202 Base-Backbone interact. energy: -0.144 local terms energy: -138.051745 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -47.596 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -508.749140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.749140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.479651 (E_RNA) where: Base-Base interactions energy: -366.650 where: short stacking energy: -142.606 Base-Backbone interact. energy: -0.222 local terms energy: -142.607465 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -571.480128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.480128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.610844 (E_RNA) where: Base-Base interactions energy: -400.882 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.018 local terms energy: -170.710178 where: bonds (distance) C4'-P energy: -32.283 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -24.957 tors. eta vs tors. theta energy: -49.340 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: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -564.054615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.054615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.112893 (E_RNA) where: Base-Base interactions energy: -402.551 where: short stacking energy: -158.154 Base-Backbone interact. energy: -0.135 local terms energy: -161.427489 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -48.244 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -560.338126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.338126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.525589 (E_RNA) where: Base-Base interactions energy: -398.981 where: short stacking energy: -154.114 Base-Backbone interact. energy: -0.009 local terms energy: -161.535068 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -47.821 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: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -548.430092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.430092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.847577 (E_RNA) where: Base-Base interactions energy: -395.167 where: short stacking energy: -152.606 Base-Backbone interact. energy: 0.005 local terms energy: -153.686257 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -22.096 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -45.538 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: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -556.182294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.182294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.378104 (E_RNA) where: Base-Base interactions energy: -396.632 where: short stacking energy: -152.568 Base-Backbone interact. energy: -0.205 local terms energy: -159.540405 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -44.026 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: 5 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -523.805875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.805875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.926402 (E_RNA) where: Base-Base interactions energy: -382.958 where: short stacking energy: -149.325 Base-Backbone interact. energy: -0.108 local terms energy: -140.860691 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -46.530 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: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -533.461702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.461702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.739636 (E_RNA) where: Base-Base interactions energy: -389.741 where: short stacking energy: -150.373 Base-Backbone interact. energy: -0.283 local terms energy: -143.714822 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -45.501 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: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -525.479135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.479135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.995952 (E_RNA) where: Base-Base interactions energy: -387.365 where: short stacking energy: -148.087 Base-Backbone interact. energy: -0.057 local terms energy: -138.574089 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -48.327 Dist. restrs. and SS energy: 0.517 (S_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: -518.228447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.228447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.613475 (E_RNA) where: Base-Base interactions energy: -387.938 where: short stacking energy: -151.092 Base-Backbone interact. energy: -0.139 local terms energy: -130.535822 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -48.503 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: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -496.638936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.638936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.107768 (E_RNA) where: Base-Base interactions energy: -369.402 where: short stacking energy: -137.004 Base-Backbone interact. energy: 0.860 local terms energy: -128.565734 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -44.548 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -566.788542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.788542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.054918 (E_RNA) where: Base-Base interactions energy: -407.141 where: short stacking energy: -161.006 Base-Backbone interact. energy: -0.011 local terms energy: -159.902560 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -48.414 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: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -563.732363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.732363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.914003 (E_RNA) where: Base-Base interactions energy: -403.069 where: short stacking energy: -158.799 Base-Backbone interact. energy: -0.517 local terms energy: -160.328421 where: bonds (distance) C4'-P energy: -31.679 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -557.355699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.355699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.636237 (E_RNA) where: Base-Base interactions energy: -403.696 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.105 local terms energy: -153.834599 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -48.194 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: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -553.106091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.106091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.195076 (E_RNA) where: Base-Base interactions energy: -393.062 where: short stacking energy: -154.952 Base-Backbone interact. energy: -1.075 local terms energy: -159.058005 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -28.666 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -544.642660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.642660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.701507 (E_RNA) where: Base-Base interactions energy: -396.546 where: short stacking energy: -154.708 Base-Backbone interact. energy: -0.210 local terms energy: -147.944879 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -47.149 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: 5 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -537.427893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.427893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.812485 (E_RNA) where: Base-Base interactions energy: -403.758 where: short stacking energy: -162.668 Base-Backbone interact. energy: -0.062 local terms energy: -133.992062 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -45.967 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: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -535.060608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.060608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.614808 (E_RNA) where: Base-Base interactions energy: -387.366 where: short stacking energy: -152.687 Base-Backbone interact. energy: 0.016 local terms energy: -148.264194 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -530.028643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.028643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.213134 (E_RNA) where: Base-Base interactions energy: -389.911 where: short stacking energy: -145.969 Base-Backbone interact. energy: -0.232 local terms energy: -140.070112 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -29.186 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -44.181 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: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -509.743455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.743455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.872537 (E_RNA) where: Base-Base interactions energy: -365.115 where: short stacking energy: -140.970 Base-Backbone interact. energy: -0.012 local terms energy: -145.744907 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -43.774 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -503.341004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.341004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.674864 (E_RNA) where: Base-Base interactions energy: -360.724 where: short stacking energy: -141.137 Base-Backbone interact. energy: -0.189 local terms energy: -142.762659 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -43.628 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: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -566.908170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.908170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.252501 (E_RNA) where: Base-Base interactions energy: -413.641 where: short stacking energy: -160.800 Base-Backbone interact. energy: -0.098 local terms energy: -153.513133 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -558.126967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.126967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.408801 (E_RNA) where: Base-Base interactions energy: -391.597 where: short stacking energy: -151.674 Base-Backbone interact. energy: -0.211 local terms energy: -166.600520 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -45.773 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: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -549.124846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.124846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.789467 (E_RNA) where: Base-Base interactions energy: -400.087 where: short stacking energy: -154.461 Base-Backbone interact. energy: 0.449 local terms energy: -150.150969 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.665 (S_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: 454 Temperature: 1.050000 Total energy: -550.163840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.163840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.747084 (E_RNA) where: Base-Base interactions energy: -395.999 where: short stacking energy: -155.743 Base-Backbone interact. energy: -0.035 local terms energy: -154.713147 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -47.743 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -535.105964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.105964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.294570 (E_RNA) where: Base-Base interactions energy: -385.247 where: short stacking energy: -150.792 Base-Backbone interact. energy: -1.064 local terms energy: -148.983513 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -45.718 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: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -543.680499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.680499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.199061 (E_RNA) where: Base-Base interactions energy: -390.948 where: short stacking energy: -155.896 Base-Backbone interact. energy: -0.068 local terms energy: -153.182901 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -529.695827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.695827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.989489 (E_RNA) where: Base-Base interactions energy: -388.237 where: short stacking energy: -153.758 Base-Backbone interact. energy: -0.034 local terms energy: -141.718525 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -44.565 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -528.187343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.187343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.705560 (E_RNA) where: Base-Base interactions energy: -383.202 where: short stacking energy: -149.043 Base-Backbone interact. energy: -0.018 local terms energy: -145.485686 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -43.941 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: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -506.869469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.869469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.987969 (E_RNA) where: Base-Base interactions energy: -362.269 where: short stacking energy: -134.450 Base-Backbone interact. energy: -0.097 local terms energy: -144.622363 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -30.133 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -45.320 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -512.277291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.277291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.664705 (E_RNA) where: Base-Base interactions energy: -378.396 where: short stacking energy: -146.170 Base-Backbone interact. energy: 1.348 local terms energy: -135.616642 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -44.270 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: 455 Temperature: 0.900000 Total energy: -572.966650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.966650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.035666 (E_RNA) where: Base-Base interactions energy: -413.148 where: short stacking energy: -158.703 Base-Backbone interact. energy: -0.002 local terms energy: -159.885937 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -558.841657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.841657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.105321 (E_RNA) where: Base-Base interactions energy: -402.812 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.604 local terms energy: -155.689450 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -45.381 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: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -552.824220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.824220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.959590 (E_RNA) where: Base-Base interactions energy: -403.489 where: short stacking energy: -155.997 Base-Backbone interact. energy: -0.001 local terms energy: -149.469122 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -48.666 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -543.719018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.719018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.410624 (E_RNA) where: Base-Base interactions energy: -396.901 where: short stacking energy: -153.224 Base-Backbone interact. energy: -0.323 local terms energy: -147.186824 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -543.202671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.202671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.424484 (E_RNA) where: Base-Base interactions energy: -383.230 where: short stacking energy: -153.574 Base-Backbone interact. energy: -0.247 local terms energy: -159.948044 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -552.632225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.632225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.055371 (E_RNA) where: Base-Base interactions energy: -399.205 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.160 local terms energy: -153.689940 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -48.806 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: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -522.685784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.685784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.028775 (E_RNA) where: Base-Base interactions energy: -375.291 where: short stacking energy: -143.862 Base-Backbone interact. energy: -0.216 local terms energy: -147.521723 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -44.330 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -522.014918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.014918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.226356 (E_RNA) where: Base-Base interactions energy: -390.213 where: short stacking energy: -153.118 Base-Backbone interact. energy: -0.005 local terms energy: -132.007793 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -41.891 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -526.842151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.842151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.356618 (E_RNA) where: Base-Base interactions energy: -379.809 where: short stacking energy: -141.070 Base-Backbone interact. energy: -0.164 local terms energy: -147.384471 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -518.750699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.750699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.050739 (E_RNA) where: Base-Base interactions energy: -365.264 where: short stacking energy: -152.624 Base-Backbone interact. energy: -0.026 local terms energy: -153.760837 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -566.992955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.992955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.102013 (E_RNA) where: Base-Base interactions energy: -404.983 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.100 local terms energy: -162.018948 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -47.522 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: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -562.041122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.041122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.374200 (E_RNA) where: Base-Base interactions energy: -399.388 where: short stacking energy: -152.048 Base-Backbone interact. energy: -0.003 local terms energy: -162.982634 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -49.740 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: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -555.187294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.187294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.365061 (E_RNA) where: Base-Base interactions energy: -394.839 where: short stacking energy: -156.800 Base-Backbone interact. energy: -0.007 local terms energy: -160.518610 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -549.845607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.845607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.019300 (E_RNA) where: Base-Base interactions energy: -396.444 where: short stacking energy: -154.342 Base-Backbone interact. energy: -0.100 local terms energy: -153.475772 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -545.784897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.784897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.018445 (E_RNA) where: Base-Base interactions energy: -392.165 where: short stacking energy: -156.965 Base-Backbone interact. energy: -0.110 local terms energy: -153.743700 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -31.655 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -537.086536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.086536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.274085 (E_RNA) where: Base-Base interactions energy: -380.648 where: short stacking energy: -142.886 Base-Backbone interact. energy: -0.311 local terms energy: -156.315242 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -46.797 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: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -532.485847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.485847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.717361 (E_RNA) where: Base-Base interactions energy: -392.230 where: short stacking energy: -157.063 Base-Backbone interact. energy: -0.060 local terms energy: -140.427111 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -45.123 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: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -518.640440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.640440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.708973 (E_RNA) where: Base-Base interactions energy: -375.662 where: short stacking energy: -143.363 Base-Backbone interact. energy: -0.203 local terms energy: -142.844742 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -44.784 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: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -520.991762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.991762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.357215 (E_RNA) where: Base-Base interactions energy: -380.393 where: short stacking energy: -147.077 Base-Backbone interact. energy: -0.099 local terms energy: -140.865526 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -18.608 tors. eta vs tors. theta energy: -43.278 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: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -508.170102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.170102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.371684 (E_RNA) where: Base-Base interactions energy: -380.790 where: short stacking energy: -148.108 Base-Backbone interact. energy: -0.102 local terms energy: -127.480119 where: bonds (distance) C4'-P energy: -18.316 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -45.166 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: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -568.195839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.195839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.358086 (E_RNA) where: Base-Base interactions energy: -409.678 where: short stacking energy: -159.882 Base-Backbone interact. energy: -0.127 local terms energy: -158.553277 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -46.712 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: 1 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -560.069955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.069955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.257946 (E_RNA) where: Base-Base interactions energy: -395.081 where: short stacking energy: -152.751 Base-Backbone interact. energy: -0.271 local terms energy: -164.906096 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -553.088797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.088797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.137268 (E_RNA) where: Base-Base interactions energy: -401.600 where: short stacking energy: -157.997 Base-Backbone interact. energy: -0.056 local terms energy: -151.480969 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -48.555 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: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -547.180154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.180154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.516131 (E_RNA) where: Base-Base interactions energy: -383.748 where: short stacking energy: -151.986 Base-Backbone interact. energy: -0.112 local terms energy: -163.656883 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -48.581 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: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -539.601917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.601917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.704394 (E_RNA) where: Base-Base interactions energy: -387.800 where: short stacking energy: -148.053 Base-Backbone interact. energy: 0.078 local terms energy: -151.982564 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -46.777 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: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -532.783019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.783019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.499810 (E_RNA) where: Base-Base interactions energy: -394.234 where: short stacking energy: -153.208 Base-Backbone interact. energy: -0.421 local terms energy: -138.845088 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.717 (S_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: 457 Temperature: 1.200000 Total energy: -517.567349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.567349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.226561 (E_RNA) where: Base-Base interactions energy: -376.173 where: short stacking energy: -142.312 Base-Backbone interact. energy: -0.003 local terms energy: -142.049856 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -22.368 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -45.399 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -522.271963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.271963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.589818 (E_RNA) where: Base-Base interactions energy: -376.597 where: short stacking energy: -140.939 Base-Backbone interact. energy: -0.091 local terms energy: -145.902039 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -45.977 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: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -521.037488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.037488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.358968 (E_RNA) where: Base-Base interactions energy: -376.695 where: short stacking energy: -148.104 Base-Backbone interact. energy: 1.723 local terms energy: -146.386568 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -47.216 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: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -501.668630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.668630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.952864 (E_RNA) where: Base-Base interactions energy: -374.998 where: short stacking energy: -141.750 Base-Backbone interact. energy: -0.039 local terms energy: -126.915749 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -43.344 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: 1, replica: 1 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -580.807887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.807887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.910841 (E_RNA) where: Base-Base interactions energy: -415.429 where: short stacking energy: -169.485 Base-Backbone interact. energy: -0.002 local terms energy: -165.479940 where: bonds (distance) C4'-P energy: -33.216 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -50.971 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: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -562.086097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.086097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.137496 (E_RNA) where: Base-Base interactions energy: -401.590 where: short stacking energy: -158.931 Base-Backbone interact. energy: 0.130 local terms energy: -160.677663 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -49.663 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: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -563.284750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.284750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.574103 (E_RNA) where: Base-Base interactions energy: -398.567 where: short stacking energy: -164.518 Base-Backbone interact. energy: 0.332 local terms energy: -165.338823 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.227 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: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -547.239779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.239779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.699834 (E_RNA) where: Base-Base interactions energy: -390.976 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.211 local terms energy: -156.513578 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -49.033 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -542.365551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.365551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.942942 (E_RNA) where: Base-Base interactions energy: -390.755 where: short stacking energy: -151.665 Base-Backbone interact. energy: -0.064 local terms energy: -152.124561 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -44.419 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -544.996927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.996927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.325115 (E_RNA) where: Base-Base interactions energy: -387.712 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.054 local terms energy: -157.558920 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -43.111 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: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -534.552095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.552095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.965290 (E_RNA) where: Base-Base interactions energy: -379.879 where: short stacking energy: -147.164 Base-Backbone interact. energy: -0.124 local terms energy: -154.962381 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -27.218 tors. eta vs tors. theta energy: -48.271 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -517.609426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.609426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.116605 (E_RNA) where: Base-Base interactions energy: -374.001 where: short stacking energy: -140.031 Base-Backbone interact. energy: -0.030 local terms energy: -144.085750 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -43.657 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -509.942499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.942499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.366012 (E_RNA) where: Base-Base interactions energy: -374.055 where: short stacking energy: -140.627 Base-Backbone interact. energy: -0.164 local terms energy: -136.146945 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -508.813444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.813444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.455040 (E_RNA) where: Base-Base interactions energy: -373.994 where: short stacking energy: -146.420 Base-Backbone interact. energy: -0.118 local terms energy: -135.342450 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -572.794709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.794709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.057996 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.042 local terms energy: -148.099204 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -42.459 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: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -567.107084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.107084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.541087 (E_RNA) where: Base-Base interactions energy: -410.039 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.007 local terms energy: -157.495219 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -47.108 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: 3, replica: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -559.148304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.148304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.354741 (E_RNA) where: Base-Base interactions energy: -403.646 where: short stacking energy: -162.216 Base-Backbone interact. energy: -0.133 local terms energy: -155.575296 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -46.976 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: 459 Temperature: 1.050000 Total energy: -550.990461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.990461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.248828 (E_RNA) where: Base-Base interactions energy: -399.565 where: short stacking energy: -159.315 Base-Backbone interact. energy: -0.053 local terms energy: -151.630154 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -23.446 tors. eta vs tors. theta energy: -45.649 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: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -539.217738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.217738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.958732 (E_RNA) where: Base-Base interactions energy: -385.138 where: short stacking energy: -153.614 Base-Backbone interact. energy: -0.011 local terms energy: -154.810387 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -542.070066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.070066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.188899 (E_RNA) where: Base-Base interactions energy: -401.463 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.085 local terms energy: -140.640439 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -538.153215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.153215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.396749 (E_RNA) where: Base-Base interactions energy: -383.635 where: short stacking energy: -149.208 Base-Backbone interact. energy: -0.071 local terms energy: -154.691235 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -521.506875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.506875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.927671 (E_RNA) where: Base-Base interactions energy: -383.993 where: short stacking energy: -146.603 Base-Backbone interact. energy: 0.748 local terms energy: -138.682788 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -47.706 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: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -521.730830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.730830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.162382 (E_RNA) where: Base-Base interactions energy: -375.251 where: short stacking energy: -147.308 Base-Backbone interact. energy: -0.031 local terms energy: -146.880144 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -512.394486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.394486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.619333 (E_RNA) where: Base-Base interactions energy: -371.926 where: short stacking energy: -142.431 Base-Backbone interact. energy: -0.199 local terms energy: -140.493700 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -44.544 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -568.104839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.104839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.338094 (E_RNA) where: Base-Base interactions energy: -406.459 where: short stacking energy: -157.493 Base-Backbone interact. energy: -0.107 local terms energy: -161.771729 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -35.306 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -46.352 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: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -559.676212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.676212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.984115 (E_RNA) where: Base-Base interactions energy: -407.171 where: short stacking energy: -159.816 Base-Backbone interact. energy: -0.264 local terms energy: -152.549934 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -551.740432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.740432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.878481 (E_RNA) where: Base-Base interactions energy: -401.037 where: short stacking energy: -154.953 Base-Backbone interact. energy: 0.513 local terms energy: -151.354199 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -50.375 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: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -545.963085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.963085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.060861 (E_RNA) where: Base-Base interactions energy: -391.315 where: short stacking energy: -153.421 Base-Backbone interact. energy: -0.055 local terms energy: -154.690588 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -48.767 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: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -538.961909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.961909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.482522 (E_RNA) where: Base-Base interactions energy: -388.850 where: short stacking energy: -144.643 Base-Backbone interact. energy: 0.007 local terms energy: -150.639345 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -538.471081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.471081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.936522 (E_RNA) where: Base-Base interactions energy: -385.451 where: short stacking energy: -162.003 Base-Backbone interact. energy: -0.039 local terms energy: -153.446040 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -25.639 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -526.941126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.941126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.113838 (E_RNA) where: Base-Base interactions energy: -383.306 where: short stacking energy: -149.635 Base-Backbone interact. energy: -0.138 local terms energy: -143.670030 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -518.558815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.558815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.304112 (E_RNA) where: Base-Base interactions energy: -372.498 where: short stacking energy: -144.761 Base-Backbone interact. energy: -0.040 local terms energy: -146.765894 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -45.268 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -516.769313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.769313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.255681 (E_RNA) where: Base-Base interactions energy: -364.446 where: short stacking energy: -136.963 Base-Backbone interact. energy: -1.174 local terms energy: -151.635284 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -48.649 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: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -515.306264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.306264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.672913 (E_RNA) where: Base-Base interactions energy: -377.926 where: short stacking energy: -148.483 Base-Backbone interact. energy: -0.010 local terms energy: -137.736777 where: bonds (distance) C4'-P energy: -25.090 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -46.899 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: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -569.418597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.418597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.502954 (E_RNA) where: Base-Base interactions energy: -411.795 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.053 local terms energy: -157.654173 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -49.789 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: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -568.514683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.514683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.248168 (E_RNA) where: Base-Base interactions energy: -413.768 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.009 local terms energy: -155.471565 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -44.913 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -555.676583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.676583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.987235 (E_RNA) where: Base-Base interactions energy: -396.588 where: short stacking energy: -154.801 Base-Backbone interact. energy: -0.053 local terms energy: -159.345615 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -47.182 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: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -558.100467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.100467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.273964 (E_RNA) where: Base-Base interactions energy: -402.777 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.029 local terms energy: -155.468513 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -48.077 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: 461 Temperature: 1.100000 Total energy: -541.703563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.703563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.876355 (E_RNA) where: Base-Base interactions energy: -381.166 where: short stacking energy: -148.362 Base-Backbone interact. energy: -0.012 local terms energy: -160.698532 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -539.882444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.882444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.986438 (E_RNA) where: Base-Base interactions energy: -384.319 where: short stacking energy: -149.759 Base-Backbone interact. energy: -0.003 local terms energy: -155.664612 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -47.921 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: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -528.927578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.927578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.412634 (E_RNA) where: Base-Base interactions energy: -383.677 where: short stacking energy: -142.673 Base-Backbone interact. energy: -0.305 local terms energy: -145.431199 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -45.009 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: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -522.843568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.843568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.067169 (E_RNA) where: Base-Base interactions energy: -381.079 where: short stacking energy: -144.501 Base-Backbone interact. energy: -0.027 local terms energy: -141.961720 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -518.946708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.946708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.407719 (E_RNA) where: Base-Base interactions energy: -380.128 where: short stacking energy: -151.762 Base-Backbone interact. energy: -0.283 local terms energy: -138.997346 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -517.482738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.482738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.900654 (E_RNA) where: Base-Base interactions energy: -369.027 where: short stacking energy: -146.511 Base-Backbone interact. energy: -0.079 local terms energy: -148.794258 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -564.912492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.912492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.170540 (E_RNA) where: Base-Base interactions energy: -409.380 where: short stacking energy: -153.143 Base-Backbone interact. energy: -0.181 local terms energy: -155.609181 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -48.731 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: 2, replica: 1 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -566.935452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.935452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.320233 (E_RNA) where: Base-Base interactions energy: -403.259 where: short stacking energy: -158.298 Base-Backbone interact. energy: -0.029 local terms energy: -164.032565 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -28.137 tors. eta vs tors. theta energy: -48.340 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: 3, replica: 9 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -561.518562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.518562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.759458 (E_RNA) where: Base-Base interactions energy: -402.243 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.011 local terms energy: -159.505710 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -50.656 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: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -551.555752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.555752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.898805 (E_RNA) where: Base-Base interactions energy: -391.745 where: short stacking energy: -154.067 Base-Backbone interact. energy: -0.027 local terms energy: -160.127176 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -47.052 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -548.200262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.200262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.485452 (E_RNA) where: Base-Base interactions energy: -405.040 where: short stacking energy: -157.557 Base-Backbone interact. energy: -0.054 local terms energy: -143.392087 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -43.319 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -536.352500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.352500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.518852 (E_RNA) where: Base-Base interactions energy: -383.303 where: short stacking energy: -146.845 Base-Backbone interact. energy: -0.010 local terms energy: -153.205967 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -45.681 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: 2 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -529.416800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.416800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.820277 (E_RNA) where: Base-Base interactions energy: -387.526 where: short stacking energy: -153.361 Base-Backbone interact. energy: -0.130 local terms energy: -142.163817 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -45.246 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -528.841019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.841019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.068882 (E_RNA) where: Base-Base interactions energy: -384.004 where: short stacking energy: -152.573 Base-Backbone interact. energy: -0.634 local terms energy: -144.430498 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -44.370 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -515.362529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.362529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.605220 (E_RNA) where: Base-Base interactions energy: -370.164 where: short stacking energy: -144.288 Base-Backbone interact. energy: 0.289 local terms energy: -145.730932 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -45.662 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: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -497.324983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.324983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.692423 (E_RNA) where: Base-Base interactions energy: -361.874 where: short stacking energy: -135.116 Base-Backbone interact. energy: -0.330 local terms energy: -135.488460 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -45.772 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: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -572.636895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.636895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.885558 (E_RNA) where: Base-Base interactions energy: -404.814 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.003 local terms energy: -168.068406 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -50.699 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: 2, replica: 9 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -560.600940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.600940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.977741 (E_RNA) where: Base-Base interactions energy: -392.551 where: short stacking energy: -149.468 Base-Backbone interact. energy: -0.218 local terms energy: -168.209208 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -46.538 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: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -552.701998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.701998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.189780 (E_RNA) where: Base-Base interactions energy: -399.183 where: short stacking energy: -156.439 Base-Backbone interact. energy: -0.081 local terms energy: -153.925698 where: bonds (distance) C4'-P energy: -32.772 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -548.239035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.239035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.296006 (E_RNA) where: Base-Base interactions energy: -394.195 where: short stacking energy: -148.463 Base-Backbone interact. energy: -0.016 local terms energy: -154.085141 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -44.991 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: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -542.821956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.821956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.928383 (E_RNA) where: Base-Base interactions energy: -396.960 where: short stacking energy: -154.409 Base-Backbone interact. energy: -0.090 local terms energy: -145.878580 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -46.979 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: 463 Temperature: 1.150000 Total energy: -545.261831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.261831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.590474 (E_RNA) where: Base-Base interactions energy: -404.008 where: short stacking energy: -159.033 Base-Backbone interact. energy: -0.129 local terms energy: -141.453588 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -530.436437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.436437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.038132 (E_RNA) where: Base-Base interactions energy: -385.427 where: short stacking energy: -147.124 Base-Backbone interact. energy: -0.056 local terms energy: -145.555802 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -524.376417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.376417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.006291 (E_RNA) where: Base-Base interactions energy: -371.356 where: short stacking energy: -143.537 Base-Backbone interact. energy: -0.077 local terms energy: -153.573311 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -44.833 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -518.484010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.484010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.805176 (E_RNA) where: Base-Base interactions energy: -375.604 where: short stacking energy: -147.633 Base-Backbone interact. energy: -0.948 local terms energy: -142.253340 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -48.564 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: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -508.106659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.106659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.643439 (E_RNA) where: Base-Base interactions energy: -369.642 where: short stacking energy: -145.195 Base-Backbone interact. energy: -0.069 local terms energy: -138.932206 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -43.599 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -567.758695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.758695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.127569 (E_RNA) where: Base-Base interactions energy: -405.412 where: short stacking energy: -159.007 Base-Backbone interact. energy: -0.002 local terms energy: -162.713370 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -27.532 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -565.843011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.843011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.200849 (E_RNA) where: Base-Base interactions energy: -407.993 where: short stacking energy: -159.187 Base-Backbone interact. energy: -0.005 local terms energy: -158.202305 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -47.401 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: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -554.918763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.918763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.058316 (E_RNA) where: Base-Base interactions energy: -404.899 where: short stacking energy: -159.807 Base-Backbone interact. energy: -0.597 local terms energy: -149.562699 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -552.676266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.676266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.962540 (E_RNA) where: Base-Base interactions energy: -396.285 where: short stacking energy: -156.763 Base-Backbone interact. energy: -0.018 local terms energy: -156.660289 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -540.707537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.707537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.801695 (E_RNA) where: Base-Base interactions energy: -386.964 where: short stacking energy: -157.093 Base-Backbone interact. energy: -0.021 local terms energy: -153.816666 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -49.039 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: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -535.490410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.490410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.952749 (E_RNA) where: Base-Base interactions energy: -387.629 where: short stacking energy: -152.827 Base-Backbone interact. energy: -0.082 local terms energy: -148.241801 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -49.581 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: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -533.962905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.962905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.306757 (E_RNA) where: Base-Base interactions energy: -398.461 where: short stacking energy: -155.027 Base-Backbone interact. energy: 0.045 local terms energy: -135.890252 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -43.889 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -523.817841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.817841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.127258 (E_RNA) where: Base-Base interactions energy: -377.522 where: short stacking energy: -143.493 Base-Backbone interact. energy: -0.065 local terms energy: -146.539702 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -518.255629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.255629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.016258 (E_RNA) where: Base-Base interactions energy: -373.524 where: short stacking energy: -145.307 Base-Backbone interact. energy: -0.002 local terms energy: -145.490234 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.761 (S_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: 464 Temperature: 1.350000 Total energy: -505.387407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.387407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.536546 (E_RNA) where: Base-Base interactions energy: -369.051 where: short stacking energy: -142.552 Base-Backbone interact. energy: -0.028 local terms energy: -136.458055 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -47.477 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: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -564.984266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.984266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.223437 (E_RNA) where: Base-Base interactions energy: -403.338 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.055 local terms energy: -161.830015 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -35.503 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -47.580 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -563.485907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.485907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.813725 (E_RNA) where: Base-Base interactions energy: -400.561 where: short stacking energy: -162.328 Base-Backbone interact. energy: -0.100 local terms energy: -163.153068 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -50.378 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: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -553.117655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.117655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.374204 (E_RNA) where: Base-Base interactions energy: -395.777 where: short stacking energy: -154.861 Base-Backbone interact. energy: -0.358 local terms energy: -157.239285 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -546.923245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.923245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.501142 (E_RNA) where: Base-Base interactions energy: -390.496 where: short stacking energy: -156.252 Base-Backbone interact. energy: -0.653 local terms energy: -156.352284 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -540.901120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.901120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.261875 (E_RNA) where: Base-Base interactions energy: -388.871 where: short stacking energy: -148.486 Base-Backbone interact. energy: -0.357 local terms energy: -152.033656 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -44.803 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: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -533.432975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.432975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.754064 (E_RNA) where: Base-Base interactions energy: -389.266 where: short stacking energy: -147.584 Base-Backbone interact. energy: -0.271 local terms energy: -144.217044 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -534.453008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.453008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.720537 (E_RNA) where: Base-Base interactions energy: -383.559 where: short stacking energy: -149.709 Base-Backbone interact. energy: 0.026 local terms energy: -151.187437 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -44.290 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: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -521.002418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.002418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.235425 (E_RNA) where: Base-Base interactions energy: -376.026 where: short stacking energy: -146.111 Base-Backbone interact. energy: -0.095 local terms energy: -145.114754 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -42.848 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: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -512.221822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.221822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.366511 (E_RNA) where: Base-Base interactions energy: -376.501 where: short stacking energy: -138.940 Base-Backbone interact. energy: 0.737 local terms energy: -136.602778 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -45.196 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: 465 Temperature: 1.350000 Total energy: -509.769792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.769792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.221665 (E_RNA) where: Base-Base interactions energy: -366.931 where: short stacking energy: -146.034 Base-Backbone interact. energy: -0.004 local terms energy: -143.286645 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -45.882 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: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -578.874411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.874411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.908753 (E_RNA) where: Base-Base interactions energy: -414.051 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.042 local terms energy: -164.815733 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -51.272 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: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -557.434528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.434528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.708184 (E_RNA) where: Base-Base interactions energy: -399.819 where: short stacking energy: -153.448 Base-Backbone interact. energy: 0.915 local terms energy: -158.804073 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -550.356677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.356677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.573616 (E_RNA) where: Base-Base interactions energy: -398.128 where: short stacking energy: -153.575 Base-Backbone interact. energy: -0.047 local terms energy: -152.399384 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -46.916 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -553.692957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.692957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.081734 (E_RNA) where: Base-Base interactions energy: -399.614 where: short stacking energy: -152.970 Base-Backbone interact. energy: -0.041 local terms energy: -154.426164 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -45.273 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: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -537.101861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.101861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.279679 (E_RNA) where: Base-Base interactions energy: -393.467 where: short stacking energy: -152.209 Base-Backbone interact. energy: -0.860 local terms energy: -142.952135 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -21.487 tors. eta vs tors. theta energy: -49.097 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: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -534.236716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.236716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.567485 (E_RNA) where: Base-Base interactions energy: -382.967 where: short stacking energy: -152.028 Base-Backbone interact. energy: 5.009 local terms energy: -156.609455 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -46.468 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: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -529.029131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.029131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.250168 (E_RNA) where: Base-Base interactions energy: -380.826 where: short stacking energy: -155.149 Base-Backbone interact. energy: -0.317 local terms energy: -148.106814 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -525.951208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.951208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.537665 (E_RNA) where: Base-Base interactions energy: -380.546 where: short stacking energy: -150.954 Base-Backbone interact. energy: -0.037 local terms energy: -145.954701 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -48.794 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: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -516.392059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.392059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.048057 (E_RNA) where: Base-Base interactions energy: -378.748 where: short stacking energy: -146.933 Base-Backbone interact. energy: -0.530 local terms energy: -137.769880 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -40.897 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -505.518690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.518690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.241783 (E_RNA) where: Base-Base interactions energy: -371.046 where: short stacking energy: -143.577 Base-Backbone interact. energy: -0.013 local terms energy: -135.182792 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -41.749 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -566.828797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.828797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.045235 (E_RNA) where: Base-Base interactions energy: -402.403 where: short stacking energy: -153.577 Base-Backbone interact. energy: -0.112 local terms energy: -164.530677 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -48.501 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: 6 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -564.272165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.272165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.601330 (E_RNA) where: Base-Base interactions energy: -404.506 where: short stacking energy: -153.378 Base-Backbone interact. energy: -0.759 local terms energy: -159.335936 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -24.986 tors. eta vs tors. theta energy: -44.830 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -554.953420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.953420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.501257 (E_RNA) where: Base-Base interactions energy: -396.680 where: short stacking energy: -158.388 Base-Backbone interact. energy: -0.060 local terms energy: -158.761338 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -48.042 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: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -552.737917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.737917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.802425 (E_RNA) where: Base-Base interactions energy: -395.729 where: short stacking energy: -151.124 Base-Backbone interact. energy: -0.053 local terms energy: -157.020561 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -47.796 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: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -547.079294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.079294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.395171 (E_RNA) where: Base-Base interactions energy: -391.532 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.028 local terms energy: -155.835166 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -28.335 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -49.054 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: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -548.244557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.244557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.419554 (E_RNA) where: Base-Base interactions energy: -402.225 where: short stacking energy: -153.352 Base-Backbone interact. energy: -0.040 local terms energy: -146.155156 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -42.217 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: 2 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -528.146843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.146843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.250260 (E_RNA) where: Base-Base interactions energy: -378.954 where: short stacking energy: -140.986 Base-Backbone interact. energy: 1.411 local terms energy: -150.707621 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -521.722967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.722967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.497328 (E_RNA) where: Base-Base interactions energy: -367.754 where: short stacking energy: -141.126 Base-Backbone interact. energy: 0.678 local terms energy: -155.421855 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -34.194 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -47.500 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: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -521.200288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.200288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.507354 (E_RNA) where: Base-Base interactions energy: -378.159 where: short stacking energy: -145.234 Base-Backbone interact. energy: 0.742 local terms energy: -144.089676 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -46.731 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: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -513.835093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.835093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.437466 (E_RNA) where: Base-Base interactions energy: -380.494 where: short stacking energy: -148.450 Base-Backbone interact. energy: -0.386 local terms energy: -133.557379 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -566.464060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.464060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.520757 (E_RNA) where: Base-Base interactions energy: -404.337 where: short stacking energy: -152.151 Base-Backbone interact. energy: -0.256 local terms energy: -161.928081 where: bonds (distance) C4'-P energy: -27.632 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -46.620 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: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -564.010189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.010189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.395037 (E_RNA) where: Base-Base interactions energy: -398.086 where: short stacking energy: -154.628 Base-Backbone interact. energy: -0.043 local terms energy: -166.265677 where: bonds (distance) C4'-P energy: -32.584 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -46.631 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: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -547.687097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.687097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.907773 (E_RNA) where: Base-Base interactions energy: -388.139 where: short stacking energy: -146.636 Base-Backbone interact. energy: 0.194 local terms energy: -159.962359 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -541.294220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.294220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.907619 (E_RNA) where: Base-Base interactions energy: -394.145 where: short stacking energy: -155.371 Base-Backbone interact. energy: -0.005 local terms energy: -147.757115 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -30.331 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 0.613 (S_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: 468 Temperature: 1.100000 Total energy: -550.223484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.223484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.469241 (E_RNA) where: Base-Base interactions energy: -396.995 where: short stacking energy: -158.447 Base-Backbone interact. energy: -0.137 local terms energy: -153.337909 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -47.377 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: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -548.832625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.832625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.008464 (E_RNA) where: Base-Base interactions energy: -390.640 where: short stacking energy: -152.713 Base-Backbone interact. energy: 0.947 local terms energy: -159.315105 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -46.600 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: 2 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -537.114212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.114212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.297576 (E_RNA) where: Base-Base interactions energy: -390.683 where: short stacking energy: -155.209 Base-Backbone interact. energy: -0.059 local terms energy: -146.555323 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -48.168 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: 468 Temperature: 1.250000 Total energy: -531.127243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.127243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.773175 (E_RNA) where: Base-Base interactions energy: -384.424 where: short stacking energy: -151.173 Base-Backbone interact. energy: -0.337 local terms energy: -147.012213 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.646 (S_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: 468 Temperature: 1.300000 Total energy: -516.215564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.215564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.651798 (E_RNA) where: Base-Base interactions energy: -373.607 where: short stacking energy: -144.018 Base-Backbone interact. energy: -0.575 local terms energy: -142.469846 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -47.193 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -520.076865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.076865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.572401 (E_RNA) where: Base-Base interactions energy: -375.703 where: short stacking energy: -147.743 Base-Backbone interact. energy: -0.098 local terms energy: -144.771907 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.496 (S_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: 469 Temperature: 0.900000 Total energy: -574.211358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.211358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.301972 (E_RNA) where: Base-Base interactions energy: -417.489 where: short stacking energy: -161.758 Base-Backbone interact. energy: -0.063 local terms energy: -156.749336 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -47.862 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: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -558.547380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.547380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.828953 (E_RNA) where: Base-Base interactions energy: -410.757 where: short stacking energy: -157.510 Base-Backbone interact. energy: 0.288 local terms energy: -148.360231 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -48.737 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: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -553.185273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.185273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.441744 (E_RNA) where: Base-Base interactions energy: -401.664 where: short stacking energy: -162.481 Base-Backbone interact. energy: -0.396 local terms energy: -151.381795 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -49.909 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: 4, replica: 8 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -551.928966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.928966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.218744 (E_RNA) where: Base-Base interactions energy: -398.348 where: short stacking energy: -153.588 Base-Backbone interact. energy: -0.010 local terms energy: -153.860475 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -44.115 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -547.763237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.763237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.305590 (E_RNA) where: Base-Base interactions energy: -399.602 where: short stacking energy: -155.995 Base-Backbone interact. energy: -0.023 local terms energy: -148.680406 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -45.388 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -538.371683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.371683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.474281 (E_RNA) where: Base-Base interactions energy: -391.833 where: short stacking energy: -149.500 Base-Backbone interact. energy: 1.387 local terms energy: -148.027943 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -534.993628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.993628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.314035 (E_RNA) where: Base-Base interactions energy: -384.576 where: short stacking energy: -148.808 Base-Backbone interact. energy: -0.089 local terms energy: -150.648641 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -50.154 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -530.506494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.506494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.677805 (E_RNA) where: Base-Base interactions energy: -380.138 where: short stacking energy: -147.087 Base-Backbone interact. energy: -0.461 local terms energy: -150.078536 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -44.581 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -510.476118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.476118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.895968 (E_RNA) where: Base-Base interactions energy: -366.424 where: short stacking energy: -142.751 Base-Backbone interact. energy: -0.014 local terms energy: -144.457774 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -42.459 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: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -512.414528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.414528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.023006 (E_RNA) where: Base-Base interactions energy: -365.863 where: short stacking energy: -138.429 Base-Backbone interact. energy: 1.306 local terms energy: -148.466876 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -581.885788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.885788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.084856 (E_RNA) where: Base-Base interactions energy: -418.454 where: short stacking energy: -169.094 Base-Backbone interact. energy: -0.069 local terms energy: -163.561834 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -47.663 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: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -556.353127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.353127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.563130 (E_RNA) where: Base-Base interactions energy: -401.530 where: short stacking energy: -159.375 Base-Backbone interact. energy: -0.008 local terms energy: -155.025341 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -557.068556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.068556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.173653 (E_RNA) where: Base-Base interactions energy: -402.429 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.727 local terms energy: -154.016782 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -23.140 tors. eta vs tors. theta energy: -47.815 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: 8 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -544.886203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.886203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.965247 (E_RNA) where: Base-Base interactions energy: -398.947 where: short stacking energy: -153.642 Base-Backbone interact. energy: -0.089 local terms energy: -145.929372 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -542.394460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.394460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.709117 (E_RNA) where: Base-Base interactions energy: -397.789 where: short stacking energy: -156.323 Base-Backbone interact. energy: -0.006 local terms energy: -144.914009 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -45.921 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: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -543.723243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.723243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.130420 (E_RNA) where: Base-Base interactions energy: -390.704 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.062 local terms energy: -153.364639 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -523.603304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.603304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.648730 (E_RNA) where: Base-Base interactions energy: -386.985 where: short stacking energy: -148.419 Base-Backbone interact. energy: -0.123 local terms energy: -136.540768 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -46.149 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: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -518.961120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.961120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.520413 (E_RNA) where: Base-Base interactions energy: -385.540 where: short stacking energy: -143.821 Base-Backbone interact. energy: -0.236 local terms energy: -133.743940 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -42.464 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -521.493572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.493572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.947345 (E_RNA) where: Base-Base interactions energy: -376.085 where: short stacking energy: -145.423 Base-Backbone interact. energy: -0.087 local terms energy: -145.775449 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -516.230172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.230172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.403410 (E_RNA) where: Base-Base interactions energy: -386.223 where: short stacking energy: -151.498 Base-Backbone interact. energy: -0.108 local terms energy: -130.072859 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -46.526 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: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -570.559833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.559833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.791706 (E_RNA) where: Base-Base interactions energy: -404.920 where: short stacking energy: -160.763 Base-Backbone interact. energy: -0.105 local terms energy: -165.766445 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -50.714 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: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -562.773984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.773984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.170772 (E_RNA) where: Base-Base interactions energy: -406.022 where: short stacking energy: -159.772 Base-Backbone interact. energy: -0.000 local terms energy: -157.148879 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -561.947628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.947628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.093650 (E_RNA) where: Base-Base interactions energy: -394.393 where: short stacking energy: -152.496 Base-Backbone interact. energy: -0.021 local terms energy: -167.679838 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -35.694 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -47.486 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: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -541.921690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.921690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.023769 (E_RNA) where: Base-Base interactions energy: -381.910 where: short stacking energy: -143.251 Base-Backbone interact. energy: -0.010 local terms energy: -160.104006 where: bonds (distance) C4'-P energy: -29.358 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -47.772 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: 471 Temperature: 1.100000 Total energy: -539.873762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.873762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.991468 (E_RNA) where: Base-Base interactions energy: -383.954 where: short stacking energy: -145.604 Base-Backbone interact. energy: -0.074 local terms energy: -155.963184 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -46.024 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -532.174239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.174239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.427599 (E_RNA) where: Base-Base interactions energy: -386.142 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.004 local terms energy: -146.281965 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -46.640 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: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -548.841412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.841412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.280810 (E_RNA) where: Base-Base interactions energy: -396.589 where: short stacking energy: -154.201 Base-Backbone interact. energy: -0.213 local terms energy: -152.478376 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -47.359 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: 8, replica: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -526.693288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.693288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.745397 (E_RNA) where: Base-Base interactions energy: -384.972 where: short stacking energy: -146.687 Base-Backbone interact. energy: -0.008 local terms energy: -141.766086 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -46.987 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: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -522.226215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.226215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.560970 (E_RNA) where: Base-Base interactions energy: -375.561 where: short stacking energy: -144.416 Base-Backbone interact. energy: -0.003 local terms energy: -146.996908 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -44.808 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: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -502.142125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.142125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.521413 (E_RNA) where: Base-Base interactions energy: -375.221 where: short stacking energy: -139.048 Base-Backbone interact. energy: -0.178 local terms energy: -127.121532 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -41.935 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: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -575.091215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.091215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.413176 (E_RNA) where: Base-Base interactions energy: -410.962 where: short stacking energy: -165.299 Base-Backbone interact. energy: -0.210 local terms energy: -164.241821 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -50.943 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: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -564.707408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.707408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.012223 (E_RNA) where: Base-Base interactions energy: -401.611 where: short stacking energy: -159.560 Base-Backbone interact. energy: -0.240 local terms energy: -163.161742 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -50.842 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: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -561.440328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.440328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.451959 (E_RNA) where: Base-Base interactions energy: -404.153 where: short stacking energy: -161.111 Base-Backbone interact. energy: -1.204 local terms energy: -156.095448 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -47.756 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: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -553.770050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.770050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.977316 (E_RNA) where: Base-Base interactions energy: -395.687 where: short stacking energy: -151.817 Base-Backbone interact. energy: -0.090 local terms energy: -158.200235 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -47.552 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: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -539.429796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.429796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.728510 (E_RNA) where: Base-Base interactions energy: -388.481 where: short stacking energy: -150.869 Base-Backbone interact. energy: -0.040 local terms energy: -151.207537 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -531.645266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.645266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.098622 (E_RNA) where: Base-Base interactions energy: -375.939 where: short stacking energy: -146.445 Base-Backbone interact. energy: -0.214 local terms energy: -155.945511 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -44.685 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -529.254499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.254499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.026746 (E_RNA) where: Base-Base interactions energy: -385.298 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.345 local terms energy: -144.383889 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.772 (S_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: 472 Temperature: 1.250000 Total energy: -521.872521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.872521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.465501 (E_RNA) where: Base-Base interactions energy: -375.671 where: short stacking energy: -144.122 Base-Backbone interact. energy: 0.687 local terms energy: -147.481734 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -510.797292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.797292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.995879 (E_RNA) where: Base-Base interactions energy: -373.768 where: short stacking energy: -151.306 Base-Backbone interact. energy: -0.240 local terms energy: -136.987619 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -47.802 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: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -506.415275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.415275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.673981 (E_RNA) where: Base-Base interactions energy: -362.701 where: short stacking energy: -138.994 Base-Backbone interact. energy: -0.024 local terms energy: -144.949555 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -31.866 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 1.259 (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: 473 Temperature: 0.900000 Total energy: -575.403568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.403568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.610566 (E_RNA) where: Base-Base interactions energy: -406.754 where: short stacking energy: -164.616 Base-Backbone interact. energy: -0.519 local terms energy: -168.336929 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -50.646 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: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -565.738178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.738178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.934265 (E_RNA) where: Base-Base interactions energy: -407.965 where: short stacking energy: -158.858 Base-Backbone interact. energy: -0.042 local terms energy: -157.927231 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -49.450 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: 3 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -554.377997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.377997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.618228 (E_RNA) where: Base-Base interactions energy: -395.967 where: short stacking energy: -154.125 Base-Backbone interact. energy: -0.002 local terms energy: -158.649312 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -545.959499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.959499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.400432 (E_RNA) where: Base-Base interactions energy: -391.901 where: short stacking energy: -150.689 Base-Backbone interact. energy: -0.056 local terms energy: -154.443629 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -24.517 tors. eta vs tors. theta energy: -44.530 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: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -541.717889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.717889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.809415 (E_RNA) where: Base-Base interactions energy: -389.365 where: short stacking energy: -147.849 Base-Backbone interact. energy: -0.138 local terms energy: -152.306274 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -531.558598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.558598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.860775 (E_RNA) where: Base-Base interactions energy: -394.121 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.200 local terms energy: -137.539783 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -46.441 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: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -524.980405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.980405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.376895 (E_RNA) where: Base-Base interactions energy: -384.462 where: short stacking energy: -148.812 Base-Backbone interact. energy: 0.084 local terms energy: -140.998539 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -46.693 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: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -529.159210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.159210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.575008 (E_RNA) where: Base-Base interactions energy: -385.152 where: short stacking energy: -144.158 Base-Backbone interact. energy: -0.217 local terms energy: -144.205873 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -511.558774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.558774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.676568 (E_RNA) where: Base-Base interactions energy: -373.067 where: short stacking energy: -136.006 Base-Backbone interact. energy: -0.216 local terms energy: -138.393390 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -44.687 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: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -500.553467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.553467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.030986 (E_RNA) where: Base-Base interactions energy: -363.008 where: short stacking energy: -144.329 Base-Backbone interact. energy: -0.120 local terms energy: -137.902560 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -45.641 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -571.214389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.214389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.349935 (E_RNA) where: Base-Base interactions energy: -411.006 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.143 local terms energy: -160.200829 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -48.249 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: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -565.688064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.688064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.746572 (E_RNA) where: Base-Base interactions energy: -407.587 where: short stacking energy: -161.393 Base-Backbone interact. energy: -0.036 local terms energy: -158.123815 where: bonds (distance) C4'-P energy: -33.642 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -23.603 tors. eta vs tors. theta energy: -48.447 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -559.386456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.386456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.707855 (E_RNA) where: Base-Base interactions energy: -402.917 where: short stacking energy: -155.172 Base-Backbone interact. energy: -0.589 local terms energy: -156.201606 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -542.876966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.876966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.123495 (E_RNA) where: Base-Base interactions energy: -393.844 where: short stacking energy: -147.189 Base-Backbone interact. energy: -0.305 local terms energy: -148.974132 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -46.363 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: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -548.194776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.194776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.680872 (E_RNA) where: Base-Base interactions energy: -396.313 where: short stacking energy: -154.347 Base-Backbone interact. energy: -0.062 local terms energy: -152.306027 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -44.863 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -526.493833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.493833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.053355 (E_RNA) where: Base-Base interactions energy: -378.171 where: short stacking energy: -141.064 Base-Backbone interact. energy: -0.055 local terms energy: -148.827944 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -532.812201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.812201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.907331 (E_RNA) where: Base-Base interactions energy: -381.453 where: short stacking energy: -150.661 Base-Backbone interact. energy: -0.272 local terms energy: -151.182464 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -46.367 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: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -516.606816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.606816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.162670 (E_RNA) where: Base-Base interactions energy: -372.786 where: short stacking energy: -143.103 Base-Backbone interact. energy: -0.040 local terms energy: -144.337418 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -43.477 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -510.444611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.444611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.933671 (E_RNA) where: Base-Base interactions energy: -373.276 where: short stacking energy: -144.871 Base-Backbone interact. energy: -0.016 local terms energy: -137.641372 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -487.362468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.362468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.799259 (E_RNA) where: Base-Base interactions energy: -358.805 where: short stacking energy: -137.147 Base-Backbone interact. energy: -0.032 local terms energy: -128.961354 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -43.579 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -571.761123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.761123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.833526 (E_RNA) where: Base-Base interactions energy: -402.997 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.015 local terms energy: -168.821885 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -567.788317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.788317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.094228 (E_RNA) where: Base-Base interactions energy: -410.159 where: short stacking energy: -158.546 Base-Backbone interact. energy: -0.034 local terms energy: -157.901443 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -43.319 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: 3, replica: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -556.995726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.995726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.261762 (E_RNA) where: Base-Base interactions energy: -400.645 where: short stacking energy: -155.941 Base-Backbone interact. energy: -0.036 local terms energy: -156.580447 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -49.093 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: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -556.867197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.867197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.151257 (E_RNA) where: Base-Base interactions energy: -410.151 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.811 local terms energy: -146.188729 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -538.799362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.799362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.195589 (E_RNA) where: Base-Base interactions energy: -396.249 where: short stacking energy: -156.132 Base-Backbone interact. energy: -0.596 local terms energy: -142.351110 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -46.179 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: 6, replica: 7 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -527.175067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.175067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.228019 (E_RNA) where: Base-Base interactions energy: -374.179 where: short stacking energy: -148.415 Base-Backbone interact. energy: -0.663 local terms energy: -153.386058 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 1.053 (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: 475 Temperature: 1.200000 Total energy: -525.818339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.818339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.146307 (E_RNA) where: Base-Base interactions energy: -378.272 where: short stacking energy: -148.711 Base-Backbone interact. energy: -0.186 local terms energy: -147.688269 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -47.300 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: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -529.228739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.228739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.751087 (E_RNA) where: Base-Base interactions energy: -383.018 where: short stacking energy: -148.534 Base-Backbone interact. energy: -0.317 local terms energy: -146.415637 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -41.177 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: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -515.119369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.119369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.609819 (E_RNA) where: Base-Base interactions energy: -384.840 where: short stacking energy: -146.370 Base-Backbone interact. energy: 0.339 local terms energy: -131.108268 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -42.335 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: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -514.428015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.428015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.620942 (E_RNA) where: Base-Base interactions energy: -365.275 where: short stacking energy: -139.740 Base-Backbone interact. energy: -0.141 local terms energy: -149.205147 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -29.556 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -44.172 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -565.840429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.840429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.015271 (E_RNA) where: Base-Base interactions energy: -400.793 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.421 local terms energy: -164.801654 where: bonds (distance) C4'-P energy: -28.854 bonds (distance) P-C4' energy: -32.444 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -45.750 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: 476 Temperature: 0.950000 Total energy: -563.545182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.545182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.612481 (E_RNA) where: Base-Base interactions energy: -399.637 where: short stacking energy: -154.639 Base-Backbone interact. energy: -0.933 local terms energy: -163.042560 where: bonds (distance) C4'-P energy: -31.480 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -46.600 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: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -558.011027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.011027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.224015 (E_RNA) where: Base-Base interactions energy: -398.719 where: short stacking energy: -158.433 Base-Backbone interact. energy: -0.011 local terms energy: -159.494548 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -560.721671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.721671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.959682 (E_RNA) where: Base-Base interactions energy: -408.525 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.045 local terms energy: -152.389528 where: bonds (distance) C4'-P energy: -29.276 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -48.757 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: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -549.003281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.003281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.170882 (E_RNA) where: Base-Base interactions energy: -391.281 where: short stacking energy: -150.143 Base-Backbone interact. energy: -0.188 local terms energy: -157.702024 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -532.444191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.444191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.607427 (E_RNA) where: Base-Base interactions energy: -382.511 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.322 local terms energy: -149.774411 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -45.238 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: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -527.913711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.913711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.498313 (E_RNA) where: Base-Base interactions energy: -377.150 where: short stacking energy: -151.895 Base-Backbone interact. energy: -0.172 local terms energy: -151.175882 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -517.655587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.655587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.821544 (E_RNA) where: Base-Base interactions energy: -387.351 where: short stacking energy: -151.656 Base-Backbone interact. energy: -0.090 local terms energy: -130.380694 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -43.171 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: 476 Temperature: 1.300000 Total energy: -517.054579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.054579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.480012 (E_RNA) where: Base-Base interactions energy: -374.106 where: short stacking energy: -144.904 Base-Backbone interact. energy: -0.170 local terms energy: -143.204098 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -46.633 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: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -514.756106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.756106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.997287 (E_RNA) where: Base-Base interactions energy: -373.364 where: short stacking energy: -146.550 Base-Backbone interact. energy: -0.059 local terms energy: -141.574966 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -44.756 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: 477 Temperature: 0.900000 Total energy: -571.575736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.575736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.067731 (E_RNA) where: Base-Base interactions energy: -406.971 where: short stacking energy: -158.350 Base-Backbone interact. energy: -0.002 local terms energy: -165.095252 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -567.464318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.464318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.763324 (E_RNA) where: Base-Base interactions energy: -401.880 where: short stacking energy: -156.657 Base-Backbone interact. energy: -0.005 local terms energy: -165.878207 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -46.614 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -557.146345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.146345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.290511 (E_RNA) where: Base-Base interactions energy: -403.425 where: short stacking energy: -159.056 Base-Backbone interact. energy: -0.002 local terms energy: -153.864428 where: bonds (distance) C4'-P energy: -23.822 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -47.061 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: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -548.003279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.003279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.501782 (E_RNA) where: Base-Base interactions energy: -394.977 where: short stacking energy: -152.955 Base-Backbone interact. energy: -0.029 local terms energy: -153.495518 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -537.816099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.816099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.938985 (E_RNA) where: Base-Base interactions energy: -394.029 where: short stacking energy: -151.203 Base-Backbone interact. energy: 0.864 local terms energy: -144.774292 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -46.134 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: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -542.028382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.028382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.390971 (E_RNA) where: Base-Base interactions energy: -391.877 where: short stacking energy: -149.832 Base-Backbone interact. energy: -0.318 local terms energy: -150.196684 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -47.038 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: 7, replica: 3 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -538.881138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.881138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.273261 (E_RNA) where: Base-Base interactions energy: -383.770 where: short stacking energy: -148.527 Base-Backbone interact. energy: -0.100 local terms energy: -155.402961 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -46.446 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: 477 Temperature: 1.250000 Total energy: -517.361897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.361897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.705852 (E_RNA) where: Base-Base interactions energy: -381.552 where: short stacking energy: -149.353 Base-Backbone interact. energy: 1.237 local terms energy: -137.390881 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -43.279 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: 9, replica: 10 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -517.005757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.005757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.507278 (E_RNA) where: Base-Base interactions energy: -374.830 where: short stacking energy: -140.961 Base-Backbone interact. energy: -0.134 local terms energy: -142.543576 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -501.400609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.400609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.913980 (E_RNA) where: Base-Base interactions energy: -366.747 where: short stacking energy: -133.514 Base-Backbone interact. energy: 0.635 local terms energy: -135.802279 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -39.793 Dist. restrs. and SS energy: 0.513 (S_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: 478 Temperature: 0.900000 Total energy: -576.128564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.128564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.284544 (E_RNA) where: Base-Base interactions energy: -419.859 where: short stacking energy: -164.696 Base-Backbone interact. energy: -0.010 local terms energy: -156.416211 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -33.032 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -561.734415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.734415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.040718 (E_RNA) where: Base-Base interactions energy: -399.936 where: short stacking energy: -161.406 Base-Backbone interact. energy: 0.614 local terms energy: -162.718555 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -47.724 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: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -547.750965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.750965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.945580 (E_RNA) where: Base-Base interactions energy: -401.651 where: short stacking energy: -156.707 Base-Backbone interact. energy: -0.082 local terms energy: -146.212199 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -44.824 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: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -549.893018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.893018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.089015 (E_RNA) where: Base-Base interactions energy: -405.669 where: short stacking energy: -154.131 Base-Backbone interact. energy: -0.098 local terms energy: -144.322044 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -42.506 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: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -552.623592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.623592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.056090 (E_RNA) where: Base-Base interactions energy: -397.842 where: short stacking energy: -153.315 Base-Backbone interact. energy: -0.014 local terms energy: -155.199524 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -550.556574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.556574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.689448 (E_RNA) where: Base-Base interactions energy: -396.740 where: short stacking energy: -155.165 Base-Backbone interact. energy: -0.049 local terms energy: -153.899490 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -46.317 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: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -541.586179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.586179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.623596 (E_RNA) where: Base-Base interactions energy: -387.119 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.026 local terms energy: -154.478495 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -47.495 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: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -521.707184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.707184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.891400 (E_RNA) where: Base-Base interactions energy: -374.737 where: short stacking energy: -141.066 Base-Backbone interact. energy: -0.143 local terms energy: -147.011311 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -47.421 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: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -527.854340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.854340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.644257 (E_RNA) where: Base-Base interactions energy: -383.605 where: short stacking energy: -153.390 Base-Backbone interact. energy: -0.375 local terms energy: -144.664112 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.790 (S_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: -517.262678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.262678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.453236 (E_RNA) where: Base-Base interactions energy: -383.713 where: short stacking energy: -148.940 Base-Backbone interact. energy: -0.098 local terms energy: -133.642166 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -45.507 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -568.503332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.503332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.626391 (E_RNA) where: Base-Base interactions energy: -409.023 where: short stacking energy: -162.780 Base-Backbone interact. energy: -0.063 local terms energy: -159.540919 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -50.759 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -568.798121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.798121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.123627 (E_RNA) where: Base-Base interactions energy: -402.449 where: short stacking energy: -154.087 Base-Backbone interact. energy: -0.600 local terms energy: -166.074818 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -26.738 tors. eta vs tors. theta energy: -48.028 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: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -554.389984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.389984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.732720 (E_RNA) where: Base-Base interactions energy: -396.628 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.077 local terms energy: -158.027425 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -26.782 tors. eta vs tors. theta energy: -46.198 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: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -553.935511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.935511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.280240 (E_RNA) where: Base-Base interactions energy: -396.816 where: short stacking energy: -156.838 Base-Backbone interact. energy: -0.003 local terms energy: -157.461163 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -27.819 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -44.309 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: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -533.877428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.877428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.393177 (E_RNA) where: Base-Base interactions energy: -395.082 where: short stacking energy: -152.736 Base-Backbone interact. energy: -0.074 local terms energy: -139.237314 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: -46.805 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -539.478355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.478355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.718659 (E_RNA) where: Base-Base interactions energy: -376.789 where: short stacking energy: -145.204 Base-Backbone interact. energy: -0.122 local terms energy: -162.807325 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -48.556 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: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -532.631978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.631978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.995291 (E_RNA) where: Base-Base interactions energy: -395.068 where: short stacking energy: -151.105 Base-Backbone interact. energy: -0.106 local terms energy: -137.821474 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -45.493 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: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -514.969679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.969679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.691119 (E_RNA) where: Base-Base interactions energy: -365.926 where: short stacking energy: -145.765 Base-Backbone interact. energy: -0.208 local terms energy: -149.557269 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -532.024733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.024733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.359278 (E_RNA) where: Base-Base interactions energy: -389.709 where: short stacking energy: -153.454 Base-Backbone interact. energy: -0.131 local terms energy: -142.519243 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -31.512 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -50.970 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: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -507.369412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.369412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.623629 (E_RNA) where: Base-Base interactions energy: -370.099 where: short stacking energy: -145.649 Base-Backbone interact. energy: -0.129 local terms energy: -137.395323 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -45.473 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: 1 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -575.049014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.049014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.077440 (E_RNA) where: Base-Base interactions energy: -413.448 where: short stacking energy: -154.395 Base-Backbone interact. energy: -0.023 local terms energy: -161.606554 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -48.607 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: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -560.976559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.976559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.303679 (E_RNA) where: Base-Base interactions energy: -404.106 where: short stacking energy: -156.224 Base-Backbone interact. energy: -0.304 local terms energy: -156.894551 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -22.184 tors. eta vs tors. theta energy: -48.977 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: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -559.682208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.682208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.765699 (E_RNA) where: Base-Base interactions energy: -404.157 where: short stacking energy: -156.835 Base-Backbone interact. energy: -0.004 local terms energy: -155.604816 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -47.993 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: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -561.727290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.727290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.880145 (E_RNA) where: Base-Base interactions energy: -403.335 where: short stacking energy: -161.068 Base-Backbone interact. energy: -0.108 local terms energy: -158.437114 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -34.581 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -541.272919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.272919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.443359 (E_RNA) where: Base-Base interactions energy: -393.807 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.010 local terms energy: -147.626515 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -48.507 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: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -527.459076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.459076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.774071 (E_RNA) where: Base-Base interactions energy: -386.466 where: short stacking energy: -149.591 Base-Backbone interact. energy: -0.123 local terms energy: -141.185100 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -46.553 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: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -528.005086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.005086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.032891 (E_RNA) where: Base-Base interactions energy: -389.993 where: short stacking energy: -149.536 Base-Backbone interact. energy: -0.108 local terms energy: -137.931534 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -45.460 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: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -526.983088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.983088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.141994 (E_RNA) where: Base-Base interactions energy: -383.320 where: short stacking energy: -150.536 Base-Backbone interact. energy: -0.137 local terms energy: -143.685592 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -513.349052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.349052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.459375 (E_RNA) where: Base-Base interactions energy: -370.462 where: short stacking energy: -146.336 Base-Backbone interact. energy: -0.114 local terms energy: -143.883119 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -46.482 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -518.956710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.956710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.429685 (E_RNA) where: Base-Base interactions energy: -370.080 where: short stacking energy: -146.253 Base-Backbone interact. energy: -0.010 local terms energy: -149.339751 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -46.546 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: 1, replica: 1 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -569.112840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.112840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.200655 (E_RNA) where: Base-Base interactions energy: -407.701 where: short stacking energy: -160.461 Base-Backbone interact. energy: -0.001 local terms energy: -161.498958 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -45.678 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: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -568.095894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.095894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.172539 (E_RNA) where: Base-Base interactions energy: -416.969 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.023 local terms energy: -151.180065 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -35.100 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -51.026 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: 481 Temperature: 1.000000 Total energy: -553.909092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.909092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.221363 (E_RNA) where: Base-Base interactions energy: -411.100 where: short stacking energy: -161.098 Base-Backbone interact. energy: -0.045 local terms energy: -143.075951 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -27.144 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -45.452 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: 4, replica: 7 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -549.131329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.131329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.388018 (E_RNA) where: Base-Base interactions energy: -393.380 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.004 local terms energy: -156.003341 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -49.455 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: 5 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -545.406338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.406338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.099324 (E_RNA) where: Base-Base interactions energy: -394.562 where: short stacking energy: -157.766 Base-Backbone interact. energy: -0.047 local terms energy: -151.490362 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -34.917 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -539.815366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.815366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.295562 (E_RNA) where: Base-Base interactions energy: -392.137 where: short stacking energy: -148.556 Base-Backbone interact. energy: -0.002 local terms energy: -148.156418 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -49.169 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: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -535.987682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.987682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.268662 (E_RNA) where: Base-Base interactions energy: -392.292 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.210 local terms energy: -143.766321 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -45.879 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: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -528.675531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.675531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.980260 (E_RNA) where: Base-Base interactions energy: -386.049 where: short stacking energy: -149.834 Base-Backbone interact. energy: -0.073 local terms energy: -142.858331 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -48.355 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: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -522.645358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.645358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.361617 (E_RNA) where: Base-Base interactions energy: -379.355 where: short stacking energy: -144.888 Base-Backbone interact. energy: -0.167 local terms energy: -143.838909 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 0.716 (S_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: 481 Temperature: 1.350000 Total energy: -528.597520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.597520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.868786 (E_RNA) where: Base-Base interactions energy: -377.692 where: short stacking energy: -138.753 Base-Backbone interact. energy: -0.015 local terms energy: -151.162578 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -26.222 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -575.883638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.883638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.028585 (E_RNA) where: Base-Base interactions energy: -408.236 where: short stacking energy: -161.661 Base-Backbone interact. energy: -0.611 local terms energy: -167.181338 where: bonds (distance) C4'-P energy: -34.348 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -49.483 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: 1 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -565.794244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.794244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.112447 (E_RNA) where: Base-Base interactions energy: -415.413 where: short stacking energy: -162.000 Base-Backbone interact. energy: -0.011 local terms energy: -150.688542 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -46.126 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -555.495795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.495795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.336821 (E_RNA) where: Base-Base interactions energy: -401.952 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.003 local terms energy: -154.381782 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -22.922 tors. eta vs tors. theta energy: -47.962 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: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -556.797287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.797287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.925387 (E_RNA) where: Base-Base interactions energy: -393.327 where: short stacking energy: -152.755 Base-Backbone interact. energy: -0.869 local terms energy: -162.729510 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -34.812 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -49.341 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: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -538.201165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.201165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.493951 (E_RNA) where: Base-Base interactions energy: -399.431 where: short stacking energy: -157.402 Base-Backbone interact. energy: -0.004 local terms energy: -139.059405 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -542.090833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.090833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.655895 (E_RNA) where: Base-Base interactions energy: -393.235 where: short stacking energy: -157.722 Base-Backbone interact. energy: -0.104 local terms energy: -149.317019 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -47.895 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -525.810858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.810858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.438755 (E_RNA) where: Base-Base interactions energy: -375.353 where: short stacking energy: -146.835 Base-Backbone interact. energy: -0.190 local terms energy: -150.895790 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -524.107840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.107840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.505510 (E_RNA) where: Base-Base interactions energy: -380.535 where: short stacking energy: -150.098 Base-Backbone interact. energy: -0.007 local terms energy: -143.963627 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -45.419 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: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -529.189423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.189423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.430962 (E_RNA) where: Base-Base interactions energy: -380.101 where: short stacking energy: -153.674 Base-Backbone interact. energy: -0.079 local terms energy: -149.251399 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -48.271 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: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -519.137093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.137093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.651493 (E_RNA) where: Base-Base interactions energy: -381.873 where: short stacking energy: -142.781 Base-Backbone interact. energy: -0.051 local terms energy: -137.727560 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -47.539 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -570.772894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.772894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.033389 (E_RNA) where: Base-Base interactions energy: -407.277 where: short stacking energy: -163.032 Base-Backbone interact. energy: -0.360 local terms energy: -163.396569 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -35.396 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -50.711 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: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -560.666442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.666442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.738941 (E_RNA) where: Base-Base interactions energy: -401.062 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.017 local terms energy: -159.659867 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -48.292 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: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -552.890005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.890005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.924772 (E_RNA) where: Base-Base interactions energy: -396.931 where: short stacking energy: -155.286 Base-Backbone interact. energy: -0.025 local terms energy: -155.968946 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -47.488 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: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -547.841849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.841849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.132016 (E_RNA) where: Base-Base interactions energy: -395.917 where: short stacking energy: -154.256 Base-Backbone interact. energy: -0.004 local terms energy: -152.210756 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -47.897 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -543.963544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.963544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.135809 (E_RNA) where: Base-Base interactions energy: -396.920 where: short stacking energy: -151.601 Base-Backbone interact. energy: -0.107 local terms energy: -147.108813 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -46.492 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: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -532.175612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.175612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.674055 (E_RNA) where: Base-Base interactions energy: -384.792 where: short stacking energy: -150.144 Base-Backbone interact. energy: -0.051 local terms energy: -147.830905 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -47.795 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -523.361779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.361779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.897170 (E_RNA) where: Base-Base interactions energy: -374.098 where: short stacking energy: -143.326 Base-Backbone interact. energy: -0.008 local terms energy: -149.791151 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.535 (S_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: 483 Temperature: 1.250000 Total energy: -514.934956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.934956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.096725 (E_RNA) where: Base-Base interactions energy: -378.044 where: short stacking energy: -149.157 Base-Backbone interact. energy: 0.216 local terms energy: -137.269516 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -47.626 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -524.050716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.050716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.440292 (E_RNA) where: Base-Base interactions energy: -383.367 where: short stacking energy: -147.782 Base-Backbone interact. energy: -0.292 local terms energy: -140.780467 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -44.782 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -508.837219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.837219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.072952 (E_RNA) where: Base-Base interactions energy: -369.534 where: short stacking energy: -138.454 Base-Backbone interact. energy: -0.223 local terms energy: -139.315982 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -565.300455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.300455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.876322 (E_RNA) where: Base-Base interactions energy: -399.792 where: short stacking energy: -160.165 Base-Backbone interact. energy: -0.314 local terms energy: -165.770796 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -49.637 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: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -559.641460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.641460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.179546 (E_RNA) where: Base-Base interactions energy: -400.610 where: short stacking energy: -156.574 Base-Backbone interact. energy: -0.036 local terms energy: -159.533082 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 0.538 (S_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: 484 Temperature: 1.000000 Total energy: -559.117882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.117882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.636238 (E_RNA) where: Base-Base interactions energy: -400.020 where: short stacking energy: -159.700 Base-Backbone interact. energy: -0.041 local terms energy: -159.574868 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -49.260 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: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -552.483438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.483438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.890040 (E_RNA) where: Base-Base interactions energy: -411.305 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.052 local terms energy: -141.532936 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -546.771535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.771535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.993969 (E_RNA) where: Base-Base interactions energy: -397.937 where: short stacking energy: -151.625 Base-Backbone interact. energy: -0.066 local terms energy: -148.991173 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -538.196544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.196544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.351691 (E_RNA) where: Base-Base interactions energy: -386.250 where: short stacking energy: -146.789 Base-Backbone interact. energy: -0.001 local terms energy: -152.100514 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -50.322 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: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -533.000006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.000006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.221972 (E_RNA) where: Base-Base interactions energy: -385.306 where: short stacking energy: -150.653 Base-Backbone interact. energy: 0.078 local terms energy: -147.994030 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -46.086 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: 8, replica: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -515.528255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.528255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.921933 (E_RNA) where: Base-Base interactions energy: -378.680 where: short stacking energy: -148.903 Base-Backbone interact. energy: -0.155 local terms energy: -137.086610 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -23.432 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -516.724896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.724896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.377630 (E_RNA) where: Base-Base interactions energy: -375.063 where: short stacking energy: -141.102 Base-Backbone interact. energy: -0.048 local terms energy: -142.266205 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -44.800 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -518.496314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.496314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.932267 (E_RNA) where: Base-Base interactions energy: -370.288 where: short stacking energy: -148.955 Base-Backbone interact. energy: -0.228 local terms energy: -148.416455 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -44.916 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: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -573.243173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.243173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.441366 (E_RNA) where: Base-Base interactions energy: -410.969 where: short stacking energy: -163.555 Base-Backbone interact. energy: -1.019 local terms energy: -161.453451 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -562.708716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.708716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.779540 (E_RNA) where: Base-Base interactions energy: -408.780 where: short stacking energy: -157.027 Base-Backbone interact. energy: -0.136 local terms energy: -153.863143 where: bonds (distance) C4'-P energy: -26.708 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -49.332 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: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -554.941532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.941532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.070778 (E_RNA) where: Base-Base interactions energy: -400.254 where: short stacking energy: -156.640 Base-Backbone interact. energy: -0.087 local terms energy: -154.729660 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -33.426 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -48.248 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: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -556.005928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.005928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.174353 (E_RNA) where: Base-Base interactions energy: -404.884 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.160 local terms energy: -151.130171 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -48.268 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: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -537.619526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.619526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.943015 (E_RNA) where: Base-Base interactions energy: -388.417 where: short stacking energy: -150.958 Base-Backbone interact. energy: -0.003 local terms energy: -149.522639 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -44.210 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: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -543.682565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.682565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.861752 (E_RNA) where: Base-Base interactions energy: -393.844 where: short stacking energy: -152.962 Base-Backbone interact. energy: -0.051 local terms energy: -149.966502 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -46.959 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: 485 Temperature: 1.200000 Total energy: -522.019966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.019966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.115257 (E_RNA) where: Base-Base interactions energy: -377.344 where: short stacking energy: -138.378 Base-Backbone interact. energy: -0.949 local terms energy: -143.822047 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -46.711 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: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -528.222003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.222003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.575215 (E_RNA) where: Base-Base interactions energy: -375.295 where: short stacking energy: -148.413 Base-Backbone interact. energy: -0.020 local terms energy: -153.260631 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -47.488 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: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -509.196555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.196555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.480281 (E_RNA) where: Base-Base interactions energy: -361.497 where: short stacking energy: -141.753 Base-Backbone interact. energy: -0.259 local terms energy: -147.723683 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -45.760 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: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -505.994082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.994082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.387386 (E_RNA) where: Base-Base interactions energy: -367.708 where: short stacking energy: -139.286 Base-Backbone interact. energy: -0.002 local terms energy: -138.677043 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -572.978672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.978672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.403239 (E_RNA) where: Base-Base interactions energy: -406.562 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.092 local terms energy: -166.749770 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -562.166367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.166367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.261563 (E_RNA) where: Base-Base interactions energy: -405.658 where: short stacking energy: -156.421 Base-Backbone interact. energy: -0.016 local terms energy: -156.587681 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -46.618 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: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -562.916780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.916780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.941340 (E_RNA) where: Base-Base interactions energy: -402.114 where: short stacking energy: -152.759 Base-Backbone interact. energy: -0.018 local terms energy: -160.809521 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -46.871 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: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -545.972093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.972093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.188049 (E_RNA) where: Base-Base interactions energy: -394.079 where: short stacking energy: -150.043 Base-Backbone interact. energy: -1.057 local terms energy: -151.052268 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -36.524 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -44.240 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: 5, replica: 5 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -548.077630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.077630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.322343 (E_RNA) where: Base-Base interactions energy: -397.755 where: short stacking energy: -154.859 Base-Backbone interact. energy: -0.391 local terms energy: -150.176566 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -45.996 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: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -526.132909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.132909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.248920 (E_RNA) where: Base-Base interactions energy: -384.152 where: short stacking energy: -144.407 Base-Backbone interact. energy: -0.114 local terms energy: -142.983260 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -522.581923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.581923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.870952 (E_RNA) where: Base-Base interactions energy: -387.118 where: short stacking energy: -146.795 Base-Backbone interact. energy: -0.095 local terms energy: -135.657333 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -44.768 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: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -521.196827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.196827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.405585 (E_RNA) where: Base-Base interactions energy: -384.981 where: short stacking energy: -153.542 Base-Backbone interact. energy: -0.636 local terms energy: -135.788037 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -48.389 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: 4 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -511.376399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.376399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.655153 (E_RNA) where: Base-Base interactions energy: -377.289 where: short stacking energy: -141.994 Base-Backbone interact. energy: 1.683 local terms energy: -136.048614 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -48.352 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: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -506.845750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.845750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.990971 (E_RNA) where: Base-Base interactions energy: -376.771 where: short stacking energy: -147.993 Base-Backbone interact. energy: -0.087 local terms energy: -130.132356 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -39.903 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: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -575.034979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.034979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.114468 (E_RNA) where: Base-Base interactions energy: -408.486 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.324 local terms energy: -166.304211 where: bonds (distance) C4'-P energy: -28.745 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -45.558 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: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -557.210693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.210693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.257541 (E_RNA) where: Base-Base interactions energy: -399.857 where: short stacking energy: -154.584 Base-Backbone interact. energy: -0.013 local terms energy: -157.387092 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -45.846 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: 7 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -559.698193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.698193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.851056 (E_RNA) where: Base-Base interactions energy: -408.436 where: short stacking energy: -159.257 Base-Backbone interact. energy: 1.072 local terms energy: -152.487013 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -48.307 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: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -554.436070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.436070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.885305 (E_RNA) where: Base-Base interactions energy: -390.538 where: short stacking energy: -148.068 Base-Backbone interact. energy: -0.087 local terms energy: -164.259741 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -548.295234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.295234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.486922 (E_RNA) where: Base-Base interactions energy: -394.382 where: short stacking energy: -152.083 Base-Backbone interact. energy: -0.608 local terms energy: -153.496904 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -45.566 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: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -532.746540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.746540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.004159 (E_RNA) where: Base-Base interactions energy: -391.227 where: short stacking energy: -148.899 Base-Backbone interact. energy: -0.014 local terms energy: -141.763240 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -46.840 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: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -534.989601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.989601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.417012 (E_RNA) where: Base-Base interactions energy: -385.855 where: short stacking energy: -149.789 Base-Backbone interact. energy: -0.001 local terms energy: -149.561137 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -44.712 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: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -527.302316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.302316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.600595 (E_RNA) where: Base-Base interactions energy: -378.233 where: short stacking energy: -145.961 Base-Backbone interact. energy: -0.514 local terms energy: -148.853924 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -515.875364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.875364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.061653 (E_RNA) where: Base-Base interactions energy: -379.125 where: short stacking energy: -149.602 Base-Backbone interact. energy: -0.179 local terms energy: -136.757821 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -44.235 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -507.544579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.544579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.739952 (E_RNA) where: Base-Base interactions energy: -374.902 where: short stacking energy: -145.123 Base-Backbone interact. energy: -0.158 local terms energy: -133.679803 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -564.482529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.482529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.797215 (E_RNA) where: Base-Base interactions energy: -408.756 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.096 local terms energy: -155.945661 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -49.271 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: 2, replica: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -562.722037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.722037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.742612 (E_RNA) where: Base-Base interactions energy: -397.213 where: short stacking energy: -152.910 Base-Backbone interact. energy: 0.159 local terms energy: -165.688304 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -38.114 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -48.319 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: 488 Temperature: 1.000000 Total energy: -561.719661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.719661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.941731 (E_RNA) where: Base-Base interactions energy: -396.857 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.968 local terms energy: -164.117193 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -46.694 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: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -554.044057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.044057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.704434 (E_RNA) where: Base-Base interactions energy: -403.166 where: short stacking energy: -159.969 Base-Backbone interact. energy: -0.014 local terms energy: -151.523940 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.660 (S_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: 488 Temperature: 1.100000 Total energy: -534.430816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.430816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.624734 (E_RNA) where: Base-Base interactions energy: -385.640 where: short stacking energy: -145.218 Base-Backbone interact. energy: -0.025 local terms energy: -148.960431 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -535.976873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.976873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.509538 (E_RNA) where: Base-Base interactions energy: -393.318 where: short stacking energy: -153.389 Base-Backbone interact. energy: -0.119 local terms energy: -143.072020 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -42.868 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: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -531.448140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.448140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.588305 (E_RNA) where: Base-Base interactions energy: -381.455 where: short stacking energy: -147.601 Base-Backbone interact. energy: -0.056 local terms energy: -150.078045 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -30.297 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -46.284 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: 1 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -522.022400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.022400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.387928 (E_RNA) where: Base-Base interactions energy: -376.721 where: short stacking energy: -147.166 Base-Backbone interact. energy: -0.120 local terms energy: -145.546457 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -512.524352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.524352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.947513 (E_RNA) where: Base-Base interactions energy: -376.117 where: short stacking energy: -142.235 Base-Backbone interact. energy: -0.296 local terms energy: -136.534086 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -503.421203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.421203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.122149 (E_RNA) where: Base-Base interactions energy: -365.430 where: short stacking energy: -142.274 Base-Backbone interact. energy: -0.090 local terms energy: -138.602715 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -569.286703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.286703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.475798 (E_RNA) where: Base-Base interactions energy: -409.818 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.631 local terms energy: -159.027098 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -566.479767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.479767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.758440 (E_RNA) where: Base-Base interactions energy: -416.076 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.021 local terms energy: -150.660863 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -48.406 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: 5 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -560.656101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.656101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.783678 (E_RNA) where: Base-Base interactions energy: -401.491 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.048 local terms energy: -159.244257 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -45.939 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -543.615133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.615133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.913323 (E_RNA) where: Base-Base interactions energy: -385.938 where: short stacking energy: -147.650 Base-Backbone interact. energy: -0.809 local terms energy: -157.166543 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -48.073 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -543.205931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.205931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.422325 (E_RNA) where: Base-Base interactions energy: -392.009 where: short stacking energy: -152.960 Base-Backbone interact. energy: -0.045 local terms energy: -151.368101 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -50.007 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: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -533.346254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.346254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.556382 (E_RNA) where: Base-Base interactions energy: -385.314 where: short stacking energy: -155.339 Base-Backbone interact. energy: -0.134 local terms energy: -148.109334 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -526.030036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.030036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.354180 (E_RNA) where: Base-Base interactions energy: -381.704 where: short stacking energy: -144.194 Base-Backbone interact. energy: -0.063 local terms energy: -144.586422 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -46.799 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: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -525.863755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.863755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.126544 (E_RNA) where: Base-Base interactions energy: -380.572 where: short stacking energy: -146.732 Base-Backbone interact. energy: -0.098 local terms energy: -145.456378 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -46.602 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -515.494488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.494488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.045325 (E_RNA) where: Base-Base interactions energy: -367.090 where: short stacking energy: -147.620 Base-Backbone interact. energy: 1.120 local terms energy: -150.076052 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -47.749 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -515.589316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.589316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.139581 (E_RNA) where: Base-Base interactions energy: -371.582 where: short stacking energy: -145.232 Base-Backbone interact. energy: 0.647 local terms energy: -145.204079 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -576.865798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.865798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.022610 (E_RNA) where: Base-Base interactions energy: -423.171 where: short stacking energy: -166.075 Base-Backbone interact. energy: 0.387 local terms energy: -154.238156 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -47.300 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: 490 Temperature: 0.950000 Total energy: -566.830518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.830518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.009829 (E_RNA) where: Base-Base interactions energy: -399.011 where: short stacking energy: -154.635 Base-Backbone interact. energy: -0.704 local terms energy: -167.294989 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -557.650348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.650348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.859453 (E_RNA) where: Base-Base interactions energy: -398.605 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.169 local terms energy: -159.085822 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -561.644809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.644809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.726238 (E_RNA) where: Base-Base interactions energy: -409.829 where: short stacking energy: -160.042 Base-Backbone interact. energy: -0.035 local terms energy: -151.862122 where: bonds (distance) C4'-P energy: -25.877 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -47.968 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: 490 Temperature: 1.100000 Total energy: -540.248195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.248195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.791457 (E_RNA) where: Base-Base interactions energy: -398.089 where: short stacking energy: -157.709 Base-Backbone interact. energy: -0.074 local terms energy: -142.628604 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -48.446 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -533.878774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.878774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.012150 (E_RNA) where: Base-Base interactions energy: -380.888 where: short stacking energy: -152.249 Base-Backbone interact. energy: -0.260 local terms energy: -152.864381 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -46.438 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: 490 Temperature: 1.200000 Total energy: -530.620661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.620661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.109894 (E_RNA) where: Base-Base interactions energy: -381.024 where: short stacking energy: -150.931 Base-Backbone interact. energy: -0.018 local terms energy: -150.067610 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -530.163883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.163883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.582547 (E_RNA) where: Base-Base interactions energy: -379.353 where: short stacking energy: -145.030 Base-Backbone interact. energy: -0.771 local terms energy: -150.457693 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -520.308052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.308052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.425270 (E_RNA) where: Base-Base interactions energy: -371.519 where: short stacking energy: -145.051 Base-Backbone interact. energy: -0.000 local terms energy: -149.906218 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -513.665813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.665813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.981863 (E_RNA) where: Base-Base interactions energy: -387.497 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.063 local terms energy: -126.421389 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -43.115 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: 9 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -562.938484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.938484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.014568 (E_RNA) where: Base-Base interactions energy: -410.231 where: short stacking energy: -160.940 Base-Backbone interact. energy: -0.142 local terms energy: -152.641390 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -46.869 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: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -559.933117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.933117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.225465 (E_RNA) where: Base-Base interactions energy: -400.663 where: short stacking energy: -146.830 Base-Backbone interact. energy: -0.175 local terms energy: -159.387448 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -33.347 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -42.585 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: 3, replica: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -557.016529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.016529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.141872 (E_RNA) where: Base-Base interactions energy: -402.574 where: short stacking energy: -153.869 Base-Backbone interact. energy: -0.009 local terms energy: -154.558842 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -35.471 flat angles P-C4'-P energy: -22.376 tors. eta vs tors. theta energy: -43.888 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: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -545.856619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.856619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.133603 (E_RNA) where: Base-Base interactions energy: -402.695 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.697 local terms energy: -142.741906 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -545.623860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.623860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.745976 (E_RNA) where: Base-Base interactions energy: -393.529 where: short stacking energy: -154.587 Base-Backbone interact. energy: -0.175 local terms energy: -152.041186 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -44.958 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: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -547.613524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.613524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.645916 (E_RNA) where: Base-Base interactions energy: -402.060 where: short stacking energy: -156.973 Base-Backbone interact. energy: 0.792 local terms energy: -146.378116 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -45.945 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: 491 Temperature: 1.200000 Total energy: -535.124575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.124575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.328988 (E_RNA) where: Base-Base interactions energy: -383.590 where: short stacking energy: -154.030 Base-Backbone interact. energy: -0.026 local terms energy: -151.712217 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -45.870 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -529.057601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.057601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.945886 (E_RNA) where: Base-Base interactions energy: -378.152 where: short stacking energy: -155.088 Base-Backbone interact. energy: -0.216 local terms energy: -151.577569 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -508.761424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.761424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.998703 (E_RNA) where: Base-Base interactions energy: -372.624 where: short stacking energy: -139.751 Base-Backbone interact. energy: -0.012 local terms energy: -136.363536 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -504.105627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.105627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.377841 (E_RNA) where: Base-Base interactions energy: -370.885 where: short stacking energy: -144.223 Base-Backbone interact. energy: 2.730 local terms energy: -136.222546 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -43.885 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -576.466745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.466745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.830829 (E_RNA) where: Base-Base interactions energy: -404.498 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.108 local terms energy: -172.225648 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -51.303 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -563.841986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.841986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.130970 (E_RNA) where: Base-Base interactions energy: -407.048 where: short stacking energy: -157.913 Base-Backbone interact. energy: -0.108 local terms energy: -156.975325 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -558.908261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.908261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.016950 (E_RNA) where: Base-Base interactions energy: -399.866 where: short stacking energy: -157.151 Base-Backbone interact. energy: 0.466 local terms energy: -159.616961 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -47.937 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: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -555.948013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.948013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.165540 (E_RNA) where: Base-Base interactions energy: -402.172 where: short stacking energy: -158.292 Base-Backbone interact. energy: 0.409 local terms energy: -154.402666 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -46.831 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: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -545.300761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.300761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.581666 (E_RNA) where: Base-Base interactions energy: -389.031 where: short stacking energy: -148.139 Base-Backbone interact. energy: -0.045 local terms energy: -156.505457 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -46.428 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: 6, replica: 2 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -540.883384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.883384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.574005 (E_RNA) where: Base-Base interactions energy: -392.402 where: short stacking energy: -153.156 Base-Backbone interact. energy: -0.003 local terms energy: -149.168733 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -46.972 Dist. restrs. and SS energy: 0.691 (S_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: 492 Temperature: 1.200000 Total energy: -527.648729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.648729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.017988 (E_RNA) where: Base-Base interactions energy: -389.634 where: short stacking energy: -152.243 Base-Backbone interact. energy: -0.008 local terms energy: -138.376012 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -48.176 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: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -524.921722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.921722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.461722 (E_RNA) where: Base-Base interactions energy: -372.752 where: short stacking energy: -146.896 Base-Backbone interact. energy: -0.012 local terms energy: -152.697664 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -517.259847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.259847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.411303 (E_RNA) where: Base-Base interactions energy: -370.446 where: short stacking energy: -140.885 Base-Backbone interact. energy: -0.318 local terms energy: -146.648087 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -43.606 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: 1 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -508.305468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.305468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.773912 (E_RNA) where: Base-Base interactions energy: -374.038 where: short stacking energy: -143.389 Base-Backbone interact. energy: -0.058 local terms energy: -134.678546 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -573.399195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.399195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.649127 (E_RNA) where: Base-Base interactions energy: -415.031 where: short stacking energy: -158.046 Base-Backbone interact. energy: -0.077 local terms energy: -158.541453 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -48.007 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: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -565.443692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.443692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.581928 (E_RNA) where: Base-Base interactions energy: -401.257 where: short stacking energy: -157.146 Base-Backbone interact. energy: -0.073 local terms energy: -164.251930 where: bonds (distance) C4'-P energy: -28.699 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -563.219251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.219251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.448513 (E_RNA) where: Base-Base interactions energy: -402.991 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.171 local terms energy: -160.286910 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -550.470667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.470667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.402983 (E_RNA) where: Base-Base interactions energy: -398.644 where: short stacking energy: -165.983 Base-Backbone interact. energy: -0.225 local terms energy: -152.534794 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -50.240 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -536.394428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.394428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.568551 (E_RNA) where: Base-Base interactions energy: -390.630 where: short stacking energy: -147.342 Base-Backbone interact. energy: -0.088 local terms energy: -145.850458 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -45.665 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: 4 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -535.070436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.070436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.218258 (E_RNA) where: Base-Base interactions energy: -388.075 where: short stacking energy: -150.064 Base-Backbone interact. energy: -0.005 local terms energy: -147.138196 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -531.523308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.523308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.745720 (E_RNA) where: Base-Base interactions energy: -381.563 where: short stacking energy: -146.503 Base-Backbone interact. energy: -0.096 local terms energy: -150.086493 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -49.489 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: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -530.557882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.557882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.765575 (E_RNA) where: Base-Base interactions energy: -379.610 where: short stacking energy: -140.669 Base-Backbone interact. energy: -0.012 local terms energy: -151.143731 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -523.210691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.210691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.577493 (E_RNA) where: Base-Base interactions energy: -381.971 where: short stacking energy: -152.424 Base-Backbone interact. energy: 0.269 local terms energy: -141.875382 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -49.733 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: 10, replica: 1 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -517.096987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.096987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.102983 (E_RNA) where: Base-Base interactions energy: -375.339 where: short stacking energy: -148.679 Base-Backbone interact. energy: -0.395 local terms energy: -142.368658 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: 1.006 (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: 3 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -567.772682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.772682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.971470 (E_RNA) where: Base-Base interactions energy: -409.763 where: short stacking energy: -161.942 Base-Backbone interact. energy: 0.066 local terms energy: -158.273580 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -48.709 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: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -572.798290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.798290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.985526 (E_RNA) where: Base-Base interactions energy: -406.267 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.218 local terms energy: -166.500909 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -36.532 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -51.102 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -555.532816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.532816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.743008 (E_RNA) where: Base-Base interactions energy: -391.075 where: short stacking energy: -152.665 Base-Backbone interact. energy: -0.013 local terms energy: -164.655819 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -35.387 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -46.388 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: 4, replica: 9 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -553.897726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.897726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.294845 (E_RNA) where: Base-Base interactions energy: -393.225 where: short stacking energy: -156.632 Base-Backbone interact. energy: -0.043 local terms energy: -161.026655 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -545.440896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.440896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.917385 (E_RNA) where: Base-Base interactions energy: -388.782 where: short stacking energy: -153.183 Base-Backbone interact. energy: -0.118 local terms energy: -157.017486 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -524.674747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.674747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.854652 (E_RNA) where: Base-Base interactions energy: -377.038 where: short stacking energy: -145.390 Base-Backbone interact. energy: 0.002 local terms energy: -147.818864 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -44.736 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: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -525.115424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.115424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.529607 (E_RNA) where: Base-Base interactions energy: -382.123 where: short stacking energy: -146.278 Base-Backbone interact. energy: -0.128 local terms energy: -143.279438 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -41.092 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: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -522.274044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.274044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.419469 (E_RNA) where: Base-Base interactions energy: -380.092 where: short stacking energy: -149.709 Base-Backbone interact. energy: -0.047 local terms energy: -142.280432 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -45.807 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: 494 Temperature: 1.300000 Total energy: -506.066871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.066871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.712127 (E_RNA) where: Base-Base interactions energy: -359.141 where: short stacking energy: -132.844 Base-Backbone interact. energy: -0.017 local terms energy: -147.554297 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -43.493 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -503.486028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.486028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.178912 (E_RNA) where: Base-Base interactions energy: -362.270 where: short stacking energy: -135.668 Base-Backbone interact. energy: -0.111 local terms energy: -141.797749 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -575.073285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.073285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.164843 (E_RNA) where: Base-Base interactions energy: -410.264 where: short stacking energy: -160.313 Base-Backbone interact. energy: -0.127 local terms energy: -164.774291 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -564.425719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.425719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.650898 (E_RNA) where: Base-Base interactions energy: -409.539 where: short stacking energy: -167.080 Base-Backbone interact. energy: -0.206 local terms energy: -154.905323 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -33.455 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -555.806918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.806918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.151015 (E_RNA) where: Base-Base interactions energy: -397.731 where: short stacking energy: -158.752 Base-Backbone interact. energy: -0.069 local terms energy: -158.351338 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -47.961 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: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -550.331810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.331810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.679664 (E_RNA) where: Base-Base interactions energy: -395.652 where: short stacking energy: -154.983 Base-Backbone interact. energy: -0.088 local terms energy: -154.939033 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -46.074 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: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -543.344915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.344915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.807279 (E_RNA) where: Base-Base interactions energy: -392.567 where: short stacking energy: -149.396 Base-Backbone interact. energy: -0.272 local terms energy: -150.968706 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -45.239 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -531.630133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.630133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.762338 (E_RNA) where: Base-Base interactions energy: -384.666 where: short stacking energy: -146.478 Base-Backbone interact. energy: -0.009 local terms energy: -147.087242 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -47.430 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: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -529.399432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.399432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.859966 (E_RNA) where: Base-Base interactions energy: -386.928 where: short stacking energy: -149.603 Base-Backbone interact. energy: -0.163 local terms energy: -142.768675 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -532.064233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.064233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.329517 (E_RNA) where: Base-Base interactions energy: -387.576 where: short stacking energy: -154.402 Base-Backbone interact. energy: -0.041 local terms energy: -144.712371 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -45.962 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: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -512.898107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.898107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.323147 (E_RNA) where: Base-Base interactions energy: -371.142 where: short stacking energy: -144.326 Base-Backbone interact. energy: 0.971 local terms energy: -143.151840 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -43.764 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: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -518.943613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.943613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.665520 (E_RNA) where: Base-Base interactions energy: -373.663 where: short stacking energy: -149.802 Base-Backbone interact. energy: -0.002 local terms energy: -146.000477 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.722 (S_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: -566.987637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.987637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.122831 (E_RNA) where: Base-Base interactions energy: -411.716 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.018 local terms energy: -155.388717 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -47.341 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: 3 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -560.858924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.858924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.212437 (E_RNA) where: Base-Base interactions energy: -403.945 where: short stacking energy: -155.627 Base-Backbone interact. energy: -0.027 local terms energy: -157.240266 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -47.104 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: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -557.879657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.879657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.223960 (E_RNA) where: Base-Base interactions energy: -405.733 where: short stacking energy: -158.189 Base-Backbone interact. energy: -0.066 local terms energy: -152.424237 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -47.890 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: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -554.313263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.313263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.469329 (E_RNA) where: Base-Base interactions energy: -396.810 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.184 local terms energy: -157.474885 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -48.888 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: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -534.703365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.703365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.982946 (E_RNA) where: Base-Base interactions energy: -377.924 where: short stacking energy: -147.003 Base-Backbone interact. energy: -0.044 local terms energy: -157.014695 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -529.253002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.253002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.627193 (E_RNA) where: Base-Base interactions energy: -386.310 where: short stacking energy: -148.004 Base-Backbone interact. energy: 0.628 local terms energy: -143.945271 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -44.716 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: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -530.988322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.988322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.111216 (E_RNA) where: Base-Base interactions energy: -380.211 where: short stacking energy: -144.786 Base-Backbone interact. energy: -0.048 local terms energy: -150.853122 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -520.515296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.515296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.827310 (E_RNA) where: Base-Base interactions energy: -373.534 where: short stacking energy: -146.406 Base-Backbone interact. energy: -0.042 local terms energy: -147.251347 where: bonds (distance) C4'-P energy: -27.213 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -43.869 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: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -508.586914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.586914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.314484 (E_RNA) where: Base-Base interactions energy: -365.878 where: short stacking energy: -135.839 Base-Backbone interact. energy: -0.308 local terms energy: -143.128935 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -42.752 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: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -509.341748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.341748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.735392 (E_RNA) where: Base-Base interactions energy: -359.147 where: short stacking energy: -137.575 Base-Backbone interact. energy: -0.112 local terms energy: -150.476706 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -577.148273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.148273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.429232 (E_RNA) where: Base-Base interactions energy: -412.290 where: short stacking energy: -166.574 Base-Backbone interact. energy: 0.103 local terms energy: -165.242783 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -49.614 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: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -565.582922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.582922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.150340 (E_RNA) where: Base-Base interactions energy: -404.668 where: short stacking energy: -159.820 Base-Backbone interact. energy: -0.048 local terms energy: -161.434809 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -558.328237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.328237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.529583 (E_RNA) where: Base-Base interactions energy: -396.082 where: short stacking energy: -154.982 Base-Backbone interact. energy: -0.200 local terms energy: -162.247203 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -46.363 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: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -547.738037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.738037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.084825 (E_RNA) where: Base-Base interactions energy: -395.300 where: short stacking energy: -154.611 Base-Backbone interact. energy: -0.196 local terms energy: -152.588257 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -44.145 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: 5, replica: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -528.150135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.150135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.651334 (E_RNA) where: Base-Base interactions energy: -389.696 where: short stacking energy: -153.856 Base-Backbone interact. energy: 0.493 local terms energy: -139.448196 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -43.410 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: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -543.344014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.344014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.739096 (E_RNA) where: Base-Base interactions energy: -397.603 where: short stacking energy: -152.239 Base-Backbone interact. energy: 0.709 local terms energy: -146.845103 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -44.154 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: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -525.105416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.105416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.334555 (E_RNA) where: Base-Base interactions energy: -376.438 where: short stacking energy: -143.763 Base-Backbone interact. energy: -0.117 local terms energy: -148.779751 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -45.430 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: 2 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -529.857751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.857751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.386446 (E_RNA) where: Base-Base interactions energy: -390.065 where: short stacking energy: -150.861 Base-Backbone interact. energy: -0.195 local terms energy: -140.125961 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.529 (S_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: 497 Temperature: 1.300000 Total energy: -523.334507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.334507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.259519 (E_RNA) where: Base-Base interactions energy: -377.936 where: short stacking energy: -146.222 Base-Backbone interact. energy: -0.001 local terms energy: -146.321698 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -517.957528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.957528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.164639 (E_RNA) where: Base-Base interactions energy: -382.962 where: short stacking energy: -151.707 Base-Backbone interact. energy: -0.019 local terms energy: -135.183289 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -46.532 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: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -564.593695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.593695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.721827 (E_RNA) where: Base-Base interactions energy: -406.893 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.726 local terms energy: -157.102068 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -46.038 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: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -571.512295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.512295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.986237 (E_RNA) where: Base-Base interactions energy: -414.378 where: short stacking energy: -157.861 Base-Backbone interact. energy: -0.288 local terms energy: -157.320112 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -45.210 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: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -559.455856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.455856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.878992 (E_RNA) where: Base-Base interactions energy: -399.022 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.097 local terms energy: -160.759479 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -50.543 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: 4, replica: 3 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -551.593739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.593739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.869417 (E_RNA) where: Base-Base interactions energy: -392.339 where: short stacking energy: -154.576 Base-Backbone interact. energy: 0.376 local terms energy: -159.906437 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -35.736 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -46.367 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: 5, replica: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -550.000425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.000425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.168600 (E_RNA) where: Base-Base interactions energy: -395.917 where: short stacking energy: -156.160 Base-Backbone interact. energy: -0.028 local terms energy: -154.223541 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -45.831 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -530.099795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.099795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.325134 (E_RNA) where: Base-Base interactions energy: -385.281 where: short stacking energy: -147.599 Base-Backbone interact. energy: -0.242 local terms energy: -144.802001 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -26.539 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -45.334 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: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -528.367935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.367935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.012120 (E_RNA) where: Base-Base interactions energy: -374.529 where: short stacking energy: -149.099 Base-Backbone interact. energy: -0.119 local terms energy: -154.364199 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -519.910930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.910930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.391270 (E_RNA) where: Base-Base interactions energy: -377.744 where: short stacking energy: -145.316 Base-Backbone interact. energy: 2.429 local terms energy: -145.076815 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -48.135 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: 9, replica: 1 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -508.202767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.202767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.711776 (E_RNA) where: Base-Base interactions energy: -377.205 where: short stacking energy: -144.333 Base-Backbone interact. energy: -0.052 local terms energy: -131.454579 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -516.909454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.909454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.411404 (E_RNA) where: Base-Base interactions energy: -369.700 where: short stacking energy: -142.775 Base-Backbone interact. energy: -0.658 local terms energy: -147.053848 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -569.197734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.197734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.284157 (E_RNA) where: Base-Base interactions energy: -403.646 where: short stacking energy: -156.717 Base-Backbone interact. energy: -0.017 local terms energy: -165.620612 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -47.104 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: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -563.672946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.672946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.752149 (E_RNA) where: Base-Base interactions energy: -411.744 where: short stacking energy: -161.794 Base-Backbone interact. energy: -0.028 local terms energy: -151.979429 where: bonds (distance) C4'-P energy: -30.667 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -47.559 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: 499 Temperature: 1.000000 Total energy: -558.385142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.385142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.616000 (E_RNA) where: Base-Base interactions energy: -395.729 where: short stacking energy: -149.908 Base-Backbone interact. energy: -0.059 local terms energy: -162.828661 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -48.424 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: 4, replica: 3 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -543.418965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.418965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.792516 (E_RNA) where: Base-Base interactions energy: -392.361 where: short stacking energy: -150.961 Base-Backbone interact. energy: -1.364 local terms energy: -150.067429 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -47.593 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: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -532.006612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.006612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.269349 (E_RNA) where: Base-Base interactions energy: -384.044 where: short stacking energy: -150.063 Base-Backbone interact. energy: 0.207 local terms energy: -148.431571 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -44.299 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: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -533.208496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.208496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.572765 (E_RNA) where: Base-Base interactions energy: -385.427 where: short stacking energy: -150.307 Base-Backbone interact. energy: -0.001 local terms energy: -148.145366 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -528.633334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.633334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.776751 (E_RNA) where: Base-Base interactions energy: -382.024 where: short stacking energy: -149.985 Base-Backbone interact. energy: -0.094 local terms energy: -146.658609 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -49.389 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: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -534.526384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.526384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.848668 (E_RNA) where: Base-Base interactions energy: -390.573 where: short stacking energy: -148.758 Base-Backbone interact. energy: -0.079 local terms energy: -144.196576 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -517.662566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.662566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.003084 (E_RNA) where: Base-Base interactions energy: -381.249 where: short stacking energy: -147.881 Base-Backbone interact. energy: -0.009 local terms energy: -136.744962 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -43.967 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: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -527.692466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.692466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.143950 (E_RNA) where: Base-Base interactions energy: -379.255 where: short stacking energy: -145.226 Base-Backbone interact. energy: -0.356 local terms energy: -148.532718 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -45.617 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: 5 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -573.558461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.558461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.649448 (E_RNA) where: Base-Base interactions energy: -406.013 where: short stacking energy: -160.562 Base-Backbone interact. energy: -0.001 local terms energy: -167.635846 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -47.377 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: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -565.765642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.765642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.919995 (E_RNA) where: Base-Base interactions energy: -412.442 where: short stacking energy: -163.538 Base-Backbone interact. energy: -0.267 local terms energy: -153.211016 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -46.297 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: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -552.063551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.063551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.211442 (E_RNA) where: Base-Base interactions energy: -393.029 where: short stacking energy: -153.589 Base-Backbone interact. energy: -0.004 local terms energy: -159.178822 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -34.721 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -47.837 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: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -542.555310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.555310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.690416 (E_RNA) where: Base-Base interactions energy: -385.688 where: short stacking energy: -150.223 Base-Backbone interact. energy: -0.080 local terms energy: -156.921886 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -544.252666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.252666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.432206 (E_RNA) where: Base-Base interactions energy: -391.477 where: short stacking energy: -157.868 Base-Backbone interact. energy: 0.495 local terms energy: -153.450701 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -46.886 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: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -534.185063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.185063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.423722 (E_RNA) where: Base-Base interactions energy: -386.064 where: short stacking energy: -151.285 Base-Backbone interact. energy: -0.180 local terms energy: -148.180101 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -18.139 tors. eta vs tors. theta energy: -47.241 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: 1 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -535.996410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.996410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.156732 (E_RNA) where: Base-Base interactions energy: -390.605 where: short stacking energy: -150.324 Base-Backbone interact. energy: 0.455 local terms energy: -146.006500 where: bonds (distance) C4'-P energy: -30.217 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -41.900 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: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -524.964952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.964952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.297451 (E_RNA) where: Base-Base interactions energy: -384.576 where: short stacking energy: -147.735 Base-Backbone interact. energy: -0.087 local terms energy: -140.634365 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -39.714 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -518.113140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.113140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.128573 (E_RNA) where: Base-Base interactions energy: -368.502 where: short stacking energy: -150.312 Base-Backbone interact. energy: -0.040 local terms energy: -150.587506 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -500.525011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.525011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.171941 (E_RNA) where: Base-Base interactions energy: -370.406 where: short stacking energy: -142.852 Base-Backbone interact. energy: -0.006 local terms energy: -130.760086 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -46.382 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) out arg RESULTS//1/siGdf15_3D-947e2050_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 5 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -564.584109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.584109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.744479 (E_RNA) where: Base-Base interactions energy: -405.972 where: short stacking energy: -162.272 Base-Backbone interact. energy: -0.029 local terms energy: -158.743476 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -47.409 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: 2, replica: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -566.663999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.663999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.789716 (E_RNA) where: Base-Base interactions energy: -407.196 where: short stacking energy: -162.789 Base-Backbone interact. energy: -0.222 local terms energy: -159.371475 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -559.582652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.582652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.911923 (E_RNA) where: Base-Base interactions energy: -400.116 where: short stacking energy: -157.265 Base-Backbone interact. energy: -0.054 local terms energy: -159.741594 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -552.236312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.236312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.519429 (E_RNA) where: Base-Base interactions energy: -396.491 where: short stacking energy: -151.462 Base-Backbone interact. energy: -0.001 local terms energy: -156.026650 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -552.123269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.123269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.484187 (E_RNA) where: Base-Base interactions energy: -396.934 where: short stacking energy: -153.588 Base-Backbone interact. energy: -0.020 local terms energy: -155.530952 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -48.176 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: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -536.978012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.978012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.268533 (E_RNA) where: Base-Base interactions energy: -394.360 where: short stacking energy: -151.113 Base-Backbone interact. energy: -0.045 local terms energy: -142.863375 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -33.604 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -47.740 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: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -535.795122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.795122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.172016 (E_RNA) where: Base-Base interactions energy: -380.937 where: short stacking energy: -151.038 Base-Backbone interact. energy: -0.089 local terms energy: -155.146257 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -46.667 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: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -517.977418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.977418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.885734 (E_RNA) where: Base-Base interactions energy: -375.560 where: short stacking energy: -151.521 Base-Backbone interact. energy: -0.010 local terms energy: -143.315350 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.908 (S_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: 501 Temperature: 1.300000 Total energy: -505.915175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.915175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.061056 (E_RNA) where: Base-Base interactions energy: -374.930 where: short stacking energy: -137.696 Base-Backbone interact. energy: -0.087 local terms energy: -131.044097 where: bonds (distance) C4'-P energy: -23.559 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -44.169 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: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -510.332371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.332371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.736014 (E_RNA) where: Base-Base interactions energy: -370.953 where: short stacking energy: -142.984 Base-Backbone interact. energy: -0.122 local terms energy: -139.661085 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -41.265 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 15982732 moves confirmed later: 17247735 all moves confirmed: 33230467 percent of confirmed moves: 4.153808 current total energy: -522.846173 recalc. total energy: -522.846173 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 15884289 moves confirmed later: 17139560 all moves confirmed: 33023849 percent of confirmed moves: 4.127981 current total energy: -497.351553 recalc. total energy: -497.351553 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 15971355 moves confirmed later: 17250916 all moves confirmed: 33222271 percent of confirmed moves: 4.152784 current total energy: -529.893970 recalc. total energy: -529.893970 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 15801568 moves confirmed later: 17018488 all moves confirmed: 32820056 percent of confirmed moves: 4.102507 current total energy: -524.614313 recalc. total energy: -524.614313 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 15798164 moves confirmed later: 17043869 all moves confirmed: 32842033 percent of confirmed moves: 4.105254 current total energy: -513.512699 recalc. total energy: -513.512699 replica 1 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 15857189 moves confirmed later: 17128419 all moves confirmed: 32985608 percent of confirmed moves: 4.123201 current total energy: -478.812221 recalc. total energy: -478.812221 replica 4 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 15821084 moves confirmed later: 17052091 all moves confirmed: 32873175 percent of confirmed moves: 4.109147 current total energy: -490.850897 recalc. total energy: -490.850897 replica 2 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 15993306 moves confirmed later: 17250190 all moves confirmed: 33243496 percent of confirmed moves: 4.155437 current total energy: -430.441810 recalc. total energy: -430.441810 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 15883532 moves confirmed later: 17159958 all moves confirmed: 33043490 percent of confirmed moves: 4.130436 current total energy: -459.723374 recalc. total energy: -459.723374 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 15850768 moves confirmed later: 17096581 all moves confirmed: 32947349 percent of confirmed moves: 4.118419 current total energy: -418.740440 recalc. total energy: -418.740440 Time of doing 8000000 iterations: 5771.529 seconds