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/QT45-2fa39c03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/QT45-2fa39c03/inputs/seq.fa: 1 curr_seq: _GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC 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 45 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((((.((....(((...........))..)))..)))))))_ nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/QT45-2fa39c03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/QT45-2fa39c03/inputs/seq.fa: 1 curr_seq: _GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC 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 45 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((((.((....(((...........))..)))..)))))))_ nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/QT45-2fa39c03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/QT45-2fa39c03/inputs/seq.fa: 1 curr_seq: _GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC 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 45 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((((.((....(((...........))..)))..)))))))_ nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/QT45-2fa39c03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/QT45-2fa39c03/inputs/seq.fa: 1 curr_seq: _GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC 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 45 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((((.((....(((...........))..)))..)))))))_ nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/QT45-2fa39c03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/QT45-2fa39c03/inputs/seq.fa: 1 curr_seq: _GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC 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 45 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((((.((....(((...........))..)))..)))))))_ nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/QT45-2fa39c03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/QT45-2fa39c03/inputs/seq.fa: 1 curr_seq: _GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC 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 45 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((((.((....(((...........))..)))..)))))))_ nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/QT45-2fa39c03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/QT45-2fa39c03/inputs/seq.fa: 1 curr_seq: _GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC 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 45 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((((.((....(((...........))..)))..)))))))_ nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/QT45-2fa39c03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/QT45-2fa39c03/inputs/seq.fa: 1 curr_seq: _GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC 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 45 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((((.((....(((...........))..)))..)))))))_ nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/QT45-2fa39c03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/QT45-2fa39c03/inputs/seq.fa: 1 curr_seq: _GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC 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 45 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((((.((....(((...........))..)))..)))))))_ nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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/QT45-2fa39c03/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/QT45-2fa39c03/inputs/seq.fa: 1 curr_seq: _GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGCAGGGCAGCGCAGUCGGACAUUGAUAACGGAAUCGAGCCCGCC 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 45 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 230 n_atoms_counter: 230 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((.((((.((....(((...........))..)))..)))))))_ nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 10, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 9, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 4, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 45.000000 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: 284.435681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 284.435681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892244 (E_RNA) where: Base-Base interactions energy: -6.397 where: short stacking energy: -6.397 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 466.328 (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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 284.435681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 284.435681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892244 (E_RNA) where: Base-Base interactions energy: -6.397 where: short stacking energy: -6.397 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 466.328 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 284.435681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 284.435681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892244 (E_RNA) where: Base-Base interactions energy: -6.397 where: short stacking energy: -6.397 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 466.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 284.435681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 284.435681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892244 (E_RNA) where: Base-Base interactions energy: -6.397 where: short stacking energy: -6.397 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 466.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 284.435681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 284.435681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892244 (E_RNA) where: Base-Base interactions energy: -6.397 where: short stacking energy: -6.397 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 466.328 (S_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: 284.435681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 284.435681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892244 (E_RNA) where: Base-Base interactions energy: -6.397 where: short stacking energy: -6.397 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 466.328 (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: 1 Temperature: 1.200000 Total energy: 284.435681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 284.435681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892244 (E_RNA) where: Base-Base interactions energy: -6.397 where: short stacking energy: -6.397 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 466.328 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 284.435681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 284.435681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892244 (E_RNA) where: Base-Base interactions energy: -6.397 where: short stacking energy: -6.397 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 466.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 284.435681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 284.435681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892244 (E_RNA) where: Base-Base interactions energy: -6.397 where: short stacking energy: -6.397 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 466.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 284.435681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 284.435681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.892244 (E_RNA) where: Base-Base interactions energy: -6.397 where: short stacking energy: -6.397 Base-Backbone interact. energy: -0.000 local terms energy: -175.495613 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.154 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -37.794 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 466.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -314.730450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.730450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.290746 (E_RNA) where: Base-Base interactions energy: -205.365 where: short stacking energy: -84.538 Base-Backbone interact. energy: -0.431 local terms energy: -126.495485 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -20.741 Dist. restrs. and SS energy: 17.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -317.510390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.510390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.550124 (E_RNA) where: Base-Base interactions energy: -222.932 where: short stacking energy: -105.998 Base-Backbone interact. energy: -1.730 local terms energy: -112.887362 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -5.632 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 20.040 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -311.891272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.891272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.180211 (E_RNA) where: Base-Base interactions energy: -204.408 where: short stacking energy: -87.124 Base-Backbone interact. energy: -1.613 local terms energy: -115.158985 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -18.064 Dist. restrs. and SS energy: 9.289 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -285.697631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.697631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.859462 (E_RNA) where: Base-Base interactions energy: -171.069 where: short stacking energy: -86.053 Base-Backbone interact. energy: -0.567 local terms energy: -124.224115 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 10.162 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -313.802734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.802734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.556903 (E_RNA) where: Base-Base interactions energy: -201.027 where: short stacking energy: -88.519 Base-Backbone interact. energy: -2.308 local terms energy: -116.222067 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -12.529 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -268.678961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.678961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.530566 (E_RNA) where: Base-Base interactions energy: -167.230 where: short stacking energy: -70.106 Base-Backbone interact. energy: -0.208 local terms energy: -111.093052 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -16.257 Dist. restrs. and SS energy: 9.852 (S_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: -306.171010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.171010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.850895 (E_RNA) where: Base-Base interactions energy: -189.058 where: short stacking energy: -81.042 Base-Backbone interact. energy: -1.149 local terms energy: -124.643766 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -22.633 Dist. restrs. and SS energy: 8.680 (S_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: -242.200176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.200176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.906291 (E_RNA) where: Base-Base interactions energy: -164.197 where: short stacking energy: -79.137 Base-Backbone interact. energy: -0.245 local terms energy: -89.463827 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -14.683 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -12.182 Dist. restrs. and SS energy: 11.706 (S_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: -278.634707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.634707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.355247 (E_RNA) where: Base-Base interactions energy: -184.224 where: short stacking energy: -68.186 Base-Backbone interact. energy: -1.908 local terms energy: -95.223383 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -4.523 Dist. restrs. and SS energy: 2.721 (S_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: -270.103075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.103075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.813865 (E_RNA) where: Base-Base interactions energy: -171.002 where: short stacking energy: -66.965 Base-Backbone interact. energy: 0.941 local terms energy: -106.753434 where: bonds (distance) C4'-P energy: -31.993 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -10.201 Dist. restrs. and SS energy: 6.711 (S_DIST_RNA) chem. 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: -324.353248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.353248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.846629 (E_RNA) where: Base-Base interactions energy: -224.824 where: short stacking energy: -83.836 Base-Backbone interact. energy: -0.333 local terms energy: -108.689658 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -11.464 Dist. restrs. and SS energy: 9.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -344.345803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.345803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.607782 (E_RNA) where: Base-Base interactions energy: -229.448 where: short stacking energy: -97.406 Base-Backbone interact. energy: -0.814 local terms energy: -129.345230 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -26.094 Dist. restrs. and SS energy: 15.262 (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: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -392.101196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.101196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.133239 (E_RNA) where: Base-Base interactions energy: -275.313 where: short stacking energy: -114.222 Base-Backbone interact. energy: 2.422 local terms energy: -127.242461 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -22.994 Dist. restrs. and SS energy: 8.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -336.922393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.922393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.198498 (E_RNA) where: Base-Base interactions energy: -223.927 where: short stacking energy: -74.801 Base-Backbone interact. energy: -1.240 local terms energy: -119.031718 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -16.420 tors. eta vs tors. theta energy: -15.945 Dist. restrs. and SS energy: 7.276 (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: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -326.979443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.979443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.477490 (E_RNA) where: Base-Base interactions energy: -231.683 where: short stacking energy: -83.482 Base-Backbone interact. energy: -0.537 local terms energy: -97.257347 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -10.235 Dist. restrs. and SS energy: 2.498 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -311.539544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.539544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.191356 (E_RNA) where: Base-Base interactions energy: -216.334 where: short stacking energy: -78.458 Base-Backbone interact. energy: -2.307 local terms energy: -100.550439 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -21.329 Dist. restrs. and SS energy: 7.652 (S_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: -302.272908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.272908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.300615 (E_RNA) where: Base-Base interactions energy: -196.746 where: short stacking energy: -98.106 Base-Backbone interact. energy: -0.167 local terms energy: -115.387564 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -18.312 Dist. restrs. and SS energy: 10.028 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -341.722802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.722802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.203815 (E_RNA) where: Base-Base interactions energy: -218.474 where: short stacking energy: -96.319 Base-Backbone interact. energy: -0.115 local terms energy: -125.614822 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 2.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -271.953304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.953304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.848585 (E_RNA) where: Base-Base interactions energy: -174.035 where: short stacking energy: -87.547 Base-Backbone interact. energy: -0.882 local terms energy: -104.931719 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -29.795 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -12.220 Dist. restrs. and SS energy: 7.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -295.914182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.914182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.631153 (E_RNA) where: Base-Base interactions energy: -203.356 where: short stacking energy: -77.674 Base-Backbone interact. energy: -1.008 local terms energy: -99.266330 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -18.240 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 7.717 (S_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: 4 Temperature: 0.900000 Total energy: -359.355490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.355490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.283968 (E_RNA) where: Base-Base interactions energy: -236.026 where: short stacking energy: -104.753 Base-Backbone interact. energy: -1.555 local terms energy: -137.703342 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -25.421 tors. eta vs tors. theta energy: -22.249 Dist. restrs. and SS energy: 15.928 (S_DIST_RNA) chem. 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: -338.958290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.958290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.715336 (E_RNA) where: Base-Base interactions energy: -230.881 where: short stacking energy: -92.735 Base-Backbone interact. energy: -0.257 local terms energy: -123.577739 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -19.869 Dist. restrs. and SS energy: 15.757 (S_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: 4 Temperature: 1.000000 Total energy: -371.782573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.782573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.190013 (E_RNA) where: Base-Base interactions energy: -251.135 where: short stacking energy: -99.270 Base-Backbone interact. energy: 0.288 local terms energy: -126.343125 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -27.764 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 5.407 (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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -386.200797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.200797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.380796 (E_RNA) where: Base-Base interactions energy: -264.578 where: short stacking energy: -118.037 Base-Backbone interact. energy: -0.042 local terms energy: -128.760798 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: 7.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -351.360247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.360247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.426276 (E_RNA) where: Base-Base interactions energy: -241.183 where: short stacking energy: -82.161 Base-Backbone interact. energy: 0.176 local terms energy: -112.418843 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -37.307 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -12.905 Dist. restrs. and SS energy: 2.066 (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: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -353.876595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.876595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.373030 (E_RNA) where: Base-Base interactions energy: -236.177 where: short stacking energy: -86.090 Base-Backbone interact. energy: -0.667 local terms energy: -123.528936 where: bonds (distance) C4'-P energy: -31.492 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 6.496 (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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -359.955227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.955227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.008023 (E_RNA) where: Base-Base interactions energy: -249.824 where: short stacking energy: -115.898 Base-Backbone interact. energy: -0.526 local terms energy: -114.657350 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -289.068728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.068728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.861230 (E_RNA) where: Base-Base interactions energy: -197.867 where: short stacking energy: -89.275 Base-Backbone interact. energy: -0.534 local terms energy: -98.459854 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 7.793 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -338.356426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.356426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.725811 (E_RNA) where: Base-Base interactions energy: -239.700 where: short stacking energy: -108.407 Base-Backbone interact. energy: 2.227 local terms energy: -104.252808 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -21.856 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -256.629029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.629029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.965100 (E_RNA) where: Base-Base interactions energy: -190.069 where: short stacking energy: -88.340 Base-Backbone interact. energy: -0.417 local terms energy: -80.478721 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -5.845 Dist. restrs. and SS energy: 14.336 (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: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -387.545208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.545208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.081762 (E_RNA) where: Base-Base interactions energy: -266.231 where: short stacking energy: -108.553 Base-Backbone interact. energy: -0.867 local terms energy: -136.984460 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 16.537 (S_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: 5 Temperature: 0.950000 Total energy: -408.065149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.065149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.720213 (E_RNA) where: Base-Base interactions energy: -280.418 where: short stacking energy: -98.474 Base-Backbone interact. energy: -0.899 local terms energy: -129.403108 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -34.758 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -344.683181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.683181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.988953 (E_RNA) where: Base-Base interactions energy: -235.329 where: short stacking energy: -96.163 Base-Backbone interact. energy: -0.833 local terms energy: -119.827025 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 11.306 (S_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: 5 Temperature: 1.050000 Total energy: -388.582334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.582334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.375689 (E_RNA) where: Base-Base interactions energy: -266.115 where: short stacking energy: -101.975 Base-Backbone interact. energy: -0.005 local terms energy: -125.255803 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -380.615713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.615713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.526020 (E_RNA) where: Base-Base interactions energy: -251.269 where: short stacking energy: -103.484 Base-Backbone interact. energy: -1.318 local terms energy: -131.939442 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 3.910 (S_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: -386.713661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.713661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.096247 (E_RNA) where: Base-Base interactions energy: -265.988 where: short stacking energy: -119.161 Base-Backbone interact. energy: -0.300 local terms energy: -124.808911 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -30.267 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -343.837498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.837498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.079520 (E_RNA) where: Base-Base interactions energy: -245.090 where: short stacking energy: -100.719 Base-Backbone interact. energy: -0.388 local terms energy: -105.601191 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 7.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -363.572973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.572973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.993321 (E_RNA) where: Base-Base interactions energy: -255.626 where: short stacking energy: -114.923 Base-Backbone interact. energy: -1.123 local terms energy: -114.243851 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 7.420 (S_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: -266.894159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.894159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.196508 (E_RNA) where: Base-Base interactions energy: -172.396 where: short stacking energy: -67.564 Base-Backbone interact. energy: -1.115 local terms energy: -106.685329 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -5.456 Dist. restrs. and SS energy: 13.302 (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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -315.768225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.768225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.880115 (E_RNA) where: Base-Base interactions energy: -235.518 where: short stacking energy: -90.104 Base-Backbone interact. energy: -0.777 local terms energy: -82.585963 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: 1.066 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -391.820336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.820336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.614793 (E_RNA) where: Base-Base interactions energy: -273.563 where: short stacking energy: -118.768 Base-Backbone interact. energy: -0.811 local terms energy: -138.240832 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 20.794 (S_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: 6 Temperature: 0.950000 Total energy: -406.486553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.486553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.943855 (E_RNA) where: Base-Base interactions energy: -290.024 where: short stacking energy: -120.476 Base-Backbone interact. energy: 0.277 local terms energy: -121.197356 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -407.927929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.927929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.673854 (E_RNA) where: Base-Base interactions energy: -277.912 where: short stacking energy: -103.406 Base-Backbone interact. energy: -0.534 local terms energy: -131.227625 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -32.728 flat angles C4'-P-C4' energy: -28.374 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 1.746 (S_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: 6 Temperature: 1.050000 Total energy: -315.353428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.353428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.492399 (E_RNA) where: Base-Base interactions energy: -213.281 where: short stacking energy: -90.659 Base-Backbone interact. energy: -0.155 local terms energy: -113.056564 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 11.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -404.458080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.458080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.054665 (E_RNA) where: Base-Base interactions energy: -271.134 where: short stacking energy: -126.562 Base-Backbone interact. energy: -0.119 local terms energy: -136.802268 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 3.597 (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: 6 Temperature: 1.150000 Total energy: -334.663133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.663133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.057476 (E_RNA) where: Base-Base interactions energy: -227.968 where: short stacking energy: -78.566 Base-Backbone interact. energy: -2.041 local terms energy: -107.048399 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -13.368 Dist. restrs. and SS energy: 2.394 (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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -394.591466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.591466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.397578 (E_RNA) where: Base-Base interactions energy: -277.487 where: short stacking energy: -116.458 Base-Backbone interact. energy: 2.318 local terms energy: -125.229187 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -30.419 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -341.175859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.175859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.345711 (E_RNA) where: Base-Base interactions energy: -229.244 where: short stacking energy: -114.283 Base-Backbone interact. energy: 4.415 local terms energy: -121.516923 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -24.969 Dist. restrs. and SS energy: 5.170 (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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -362.748270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.748270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.643115 (E_RNA) where: Base-Base interactions energy: -250.725 where: short stacking energy: -100.800 Base-Backbone interact. energy: 0.718 local terms energy: -115.635829 where: bonds (distance) C4'-P energy: -31.741 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -24.193 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -288.018665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.018665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.969120 (E_RNA) where: Base-Base interactions energy: -199.051 where: short stacking energy: -88.438 Base-Backbone interact. energy: -0.907 local terms energy: -95.010431 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 6.950 (S_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: 7 Temperature: 0.900000 Total energy: -411.646005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.646005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.287149 (E_RNA) where: Base-Base interactions energy: -281.224 where: short stacking energy: -129.844 Base-Backbone interact. energy: -0.518 local terms energy: -149.545310 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 19.641 (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: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -442.017042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.017042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.017525 (E_RNA) where: Base-Base interactions energy: -303.635 where: short stacking energy: -124.789 Base-Backbone interact. energy: -0.825 local terms energy: -138.557147 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -31.932 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: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -405.744083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.744083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.245861 (E_RNA) where: Base-Base interactions energy: -273.384 where: short stacking energy: -116.621 Base-Backbone interact. energy: -0.117 local terms energy: -136.745169 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -27.330 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 4.502 (S_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: -423.711159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.711159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.046488 (E_RNA) where: Base-Base interactions energy: -288.152 where: short stacking energy: -124.121 Base-Backbone interact. energy: -0.689 local terms energy: -136.205222 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -335.249147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.249147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.497643 (E_RNA) where: Base-Base interactions energy: -246.098 where: short stacking energy: -88.686 Base-Backbone interact. energy: 0.293 local terms energy: -99.692227 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -10.241 Dist. restrs. and SS energy: 10.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -407.727447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.727447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.559366 (E_RNA) where: Base-Base interactions energy: -270.245 where: short stacking energy: -130.754 Base-Backbone interact. energy: 0.924 local terms energy: -140.238898 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -28.326 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -346.238810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.238810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.421726 (E_RNA) where: Base-Base interactions energy: -239.167 where: short stacking energy: -101.476 Base-Backbone interact. energy: 0.325 local terms energy: -111.580074 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -19.993 Dist. restrs. and SS energy: 4.183 (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: 7 Temperature: 1.250000 Total energy: -390.175439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.175439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.910416 (E_RNA) where: Base-Base interactions energy: -278.816 where: short stacking energy: -115.745 Base-Backbone interact. energy: -0.865 local terms energy: -115.228775 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 4.735 (S_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: 7 Temperature: 1.300000 Total energy: -352.144158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.144158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.194539 (E_RNA) where: Base-Base interactions energy: -242.150 where: short stacking energy: -101.550 Base-Backbone interact. energy: -0.705 local terms energy: -117.339849 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 8.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -333.949630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.949630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.271219 (E_RNA) where: Base-Base interactions energy: -232.474 where: short stacking energy: -85.614 Base-Backbone interact. energy: -0.491 local terms energy: -103.306237 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -9.246 Dist. restrs. and SS energy: 2.322 (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: 8 Temperature: 0.900000 Total energy: -485.081102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.081102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.446528 (E_RNA) where: Base-Base interactions energy: -336.042 where: short stacking energy: -148.313 Base-Backbone interact. energy: 1.926 local terms energy: -156.330760 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 5.365 (S_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: 8 Temperature: 0.950000 Total energy: -411.214566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.214566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.555415 (E_RNA) where: Base-Base interactions energy: -280.118 where: short stacking energy: -123.729 Base-Backbone interact. energy: -1.375 local terms energy: -145.061873 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 15.341 (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: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -436.147622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.147622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.562281 (E_RNA) where: Base-Base interactions energy: -315.828 where: short stacking energy: -127.561 Base-Backbone interact. energy: -1.412 local terms energy: -121.321949 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -410.993316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.993316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.516246 (E_RNA) where: Base-Base interactions energy: -285.359 where: short stacking energy: -128.730 Base-Backbone interact. energy: -0.238 local terms energy: -133.919089 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -32.123 Dist. restrs. and SS energy: 8.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -436.221811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.221811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.116498 (E_RNA) where: Base-Base interactions energy: -306.351 where: short stacking energy: -142.884 Base-Backbone interact. energy: -1.643 local terms energy: -130.122371 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -38.354 Dist. restrs. and SS energy: 1.895 (S_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: 8 Temperature: 1.150000 Total energy: -322.968295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.968295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.841681 (E_RNA) where: Base-Base interactions energy: -226.736 where: short stacking energy: -84.935 Base-Backbone interact. energy: -1.138 local terms energy: -105.968023 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -13.464 Dist. restrs. and SS energy: 10.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -415.654361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.654361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.547673 (E_RNA) where: Base-Base interactions energy: -295.672 where: short stacking energy: -129.120 Base-Backbone interact. energy: -1.182 local terms energy: -127.693878 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 8.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -385.675485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.675485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.147312 (E_RNA) where: Base-Base interactions energy: -268.872 where: short stacking energy: -118.129 Base-Backbone interact. energy: -0.384 local terms energy: -119.891691 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 3.472 (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: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -337.976113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.976113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.430101 (E_RNA) where: Base-Base interactions energy: -229.051 where: short stacking energy: -95.689 Base-Backbone interact. energy: -1.107 local terms energy: -114.272372 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 6.454 (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: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -331.875205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.875205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.293023 (E_RNA) where: Base-Base interactions energy: -235.831 where: short stacking energy: -91.273 Base-Backbone interact. energy: 0.151 local terms energy: -99.613414 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -19.955 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: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -497.052693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.052693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.887456 (E_RNA) where: Base-Base interactions energy: -361.492 where: short stacking energy: -155.706 Base-Backbone interact. energy: 0.171 local terms energy: -139.566636 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 3.835 (S_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: -471.260123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.260123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.587133 (E_RNA) where: Base-Base interactions energy: -325.722 where: short stacking energy: -134.653 Base-Backbone interact. energy: -0.965 local terms energy: -147.900204 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 3.327 (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: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -407.014298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.014298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.925544 (E_RNA) where: Base-Base interactions energy: -281.054 where: short stacking energy: -143.596 Base-Backbone interact. energy: -0.846 local terms energy: -142.025358 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 16.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -427.216084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.216084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.443409 (E_RNA) where: Base-Base interactions energy: -297.516 where: short stacking energy: -127.367 Base-Backbone interact. energy: -1.491 local terms energy: -130.437093 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 2.227 (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: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -390.165671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.165671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.319051 (E_RNA) where: Base-Base interactions energy: -264.067 where: short stacking energy: -106.727 Base-Backbone interact. energy: 0.491 local terms energy: -132.742702 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -30.840 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -22.760 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -401.960387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.960387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.194944 (E_RNA) where: Base-Base interactions energy: -276.401 where: short stacking energy: -119.651 Base-Backbone interact. energy: -1.388 local terms energy: -133.406768 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 9.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -293.850712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.850712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.459672 (E_RNA) where: Base-Base interactions energy: -203.744 where: short stacking energy: -66.744 Base-Backbone interact. energy: -0.012 local terms energy: -107.703603 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -11.525 Dist. restrs. and SS energy: 17.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -380.873597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.873597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.399712 (E_RNA) where: Base-Base interactions energy: -260.465 where: short stacking energy: -114.056 Base-Backbone interact. energy: -0.958 local terms energy: -124.976688 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -28.282 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -360.697124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.697124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.142787 (E_RNA) where: Base-Base interactions energy: -253.628 where: short stacking energy: -104.818 Base-Backbone interact. energy: -0.988 local terms energy: -112.526644 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -27.124 Dist. restrs. and SS energy: 6.446 (S_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: 9 Temperature: 1.350000 Total energy: -365.946788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.946788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.254449 (E_RNA) where: Base-Base interactions energy: -249.930 where: short stacking energy: -100.486 Base-Backbone interact. energy: -0.470 local terms energy: -119.854746 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -28.719 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -22.957 Dist. restrs. and SS energy: 4.308 (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: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -510.527963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.527963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.873360 (E_RNA) where: Base-Base interactions energy: -360.955 where: short stacking energy: -152.184 Base-Backbone interact. energy: -0.208 local terms energy: -152.710761 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 3.345 (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: 9 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -486.152311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.152311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.555774 (E_RNA) where: Base-Base interactions energy: -340.469 where: short stacking energy: -143.521 Base-Backbone interact. energy: -0.477 local terms energy: -146.610051 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -465.696365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.696365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.269612 (E_RNA) where: Base-Base interactions energy: -332.636 where: short stacking energy: -138.449 Base-Backbone interact. energy: 5.725 local terms energy: -141.358311 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -28.695 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 2.573 (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: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -394.236356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.236356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.858458 (E_RNA) where: Base-Base interactions energy: -282.895 where: short stacking energy: -123.396 Base-Backbone interact. energy: -0.781 local terms energy: -128.182641 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 17.622 (S_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: 10 Temperature: 1.100000 Total energy: -453.530485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.530485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.250530 (E_RNA) where: Base-Base interactions energy: -325.660 where: short stacking energy: -138.937 Base-Backbone interact. energy: -1.300 local terms energy: -135.290746 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -42.698 Dist. restrs. and SS energy: 8.720 (S_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: 10 Temperature: 1.150000 Total energy: -393.794199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.794199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.563929 (E_RNA) where: Base-Base interactions energy: -267.689 where: short stacking energy: -123.572 Base-Backbone interact. energy: -0.515 local terms energy: -130.360575 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -32.316 Dist. restrs. and SS energy: 4.770 (S_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: -381.252810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.252810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.923166 (E_RNA) where: Base-Base interactions energy: -253.093 where: short stacking energy: -101.656 Base-Backbone interact. energy: -0.358 local terms energy: -131.472584 where: bonds (distance) C4'-P energy: -32.127 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -19.209 Dist. restrs. and SS energy: 3.670 (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: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -288.657131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.657131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.226112 (E_RNA) where: Base-Base interactions energy: -200.282 where: short stacking energy: -79.740 Base-Backbone interact. energy: -0.591 local terms energy: -101.353350 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -12.310 Dist. restrs. and SS energy: 13.569 (S_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: 10 Temperature: 1.300000 Total energy: -345.939959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.939959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.356105 (E_RNA) where: Base-Base interactions energy: -254.092 where: short stacking energy: -92.156 Base-Backbone interact. energy: -0.778 local terms energy: -95.486299 where: bonds (distance) C4'-P energy: -14.933 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 4.416 (S_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: 10 Temperature: 1.350000 Total energy: -352.498409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.498409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.333152 (E_RNA) where: Base-Base interactions energy: -233.811 where: short stacking energy: -95.329 Base-Backbone interact. energy: -0.813 local terms energy: -120.709685 where: bonds (distance) C4'-P energy: -23.575 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -24.120 Dist. restrs. and SS energy: 2.835 (S_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: 11 Temperature: 0.900000 Total energy: -522.828001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.828001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.022590 (E_RNA) where: Base-Base interactions energy: -371.950 where: short stacking energy: -151.492 Base-Backbone interact. energy: -0.469 local terms energy: -154.603917 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 4.195 (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: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -487.810796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.810796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.869320 (E_RNA) where: Base-Base interactions energy: -340.234 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.328 local terms energy: -149.307306 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 2.059 (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: 10 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -482.258059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.258059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.145856 (E_RNA) where: Base-Base interactions energy: -321.699 where: short stacking energy: -131.828 Base-Backbone interact. energy: -0.728 local terms energy: -161.718448 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 1.888 (S_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: 11 Temperature: 1.050000 Total energy: -480.903525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.903525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.507377 (E_RNA) where: Base-Base interactions energy: -341.851 where: short stacking energy: -146.286 Base-Backbone interact. energy: -0.028 local terms energy: -145.628065 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -416.307754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.307754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.509569 (E_RNA) where: Base-Base interactions energy: -294.061 where: short stacking energy: -124.412 Base-Backbone interact. energy: -0.139 local terms energy: -124.309914 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -31.590 Dist. restrs. and SS energy: 2.202 (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: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -382.169271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.169271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.846909 (E_RNA) where: Base-Base interactions energy: -260.049 where: short stacking energy: -111.791 Base-Backbone interact. energy: -0.420 local terms energy: -124.378419 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -25.926 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -393.222144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.222144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.559193 (E_RNA) where: Base-Base interactions energy: -270.828 where: short stacking energy: -116.393 Base-Backbone interact. energy: -0.905 local terms energy: -127.825915 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -28.180 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 6.337 (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: 11 Temperature: 1.250000 Total energy: -380.454466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.454466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.222350 (E_RNA) where: Base-Base interactions energy: -253.223 where: short stacking energy: -106.748 Base-Backbone interact. energy: -0.815 local terms energy: -130.184256 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -22.942 Dist. restrs. and SS energy: 3.768 (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: 11 Temperature: 1.300000 Total energy: -230.112898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.112898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.405396 (E_RNA) where: Base-Base interactions energy: -137.541 where: short stacking energy: -75.893 Base-Backbone interact. energy: -3.019 local terms energy: -99.846226 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -10.969 Dist. restrs. and SS energy: 10.292 (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: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -360.169408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.169408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.178448 (E_RNA) where: Base-Base interactions energy: -258.832 where: short stacking energy: -107.752 Base-Backbone interact. energy: -0.250 local terms energy: -104.095728 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -23.145 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -532.685412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.685412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.575964 (E_RNA) where: Base-Base interactions energy: -375.447 where: short stacking energy: -152.706 Base-Backbone interact. energy: -0.200 local terms energy: -159.928630 where: bonds (distance) C4'-P energy: -32.636 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 2.891 (S_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: 12 Temperature: 0.950000 Total energy: -499.505684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.505684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.265033 (E_RNA) where: Base-Base interactions energy: -330.365 where: short stacking energy: -148.071 Base-Backbone interact. energy: -2.359 local terms energy: -168.540506 where: bonds (distance) C4'-P energy: -32.557 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -43.269 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -484.336682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.336682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.122816 (E_RNA) where: Base-Base interactions energy: -333.165 where: short stacking energy: -135.094 Base-Backbone interact. energy: -0.023 local terms energy: -157.934997 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 6.786 (S_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: 12 Temperature: 1.050000 Total energy: -445.758008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.758008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.053940 (E_RNA) where: Base-Base interactions energy: -307.540 where: short stacking energy: -137.160 Base-Backbone interact. energy: -0.821 local terms energy: -139.692587 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 2.296 (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: 2 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -444.524321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.524321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.098656 (E_RNA) where: Base-Base interactions energy: -300.586 where: short stacking energy: -138.323 Base-Backbone interact. energy: -0.912 local terms energy: -143.600726 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -35.665 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: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -416.320225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.320225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.351240 (E_RNA) where: Base-Base interactions energy: -282.296 where: short stacking energy: -121.105 Base-Backbone interact. energy: -0.184 local terms energy: -134.870553 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -378.805162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.805162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.782552 (E_RNA) where: Base-Base interactions energy: -251.428 where: short stacking energy: -110.915 Base-Backbone interact. energy: -1.662 local terms energy: -130.692518 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -26.398 Dist. restrs. and SS energy: 4.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -356.867947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.867947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.817214 (E_RNA) where: Base-Base interactions energy: -250.798 where: short stacking energy: -108.431 Base-Backbone interact. energy: -0.630 local terms energy: -114.388893 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -23.148 Dist. restrs. and SS energy: 8.949 (S_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: 12 Temperature: 1.300000 Total energy: -386.528067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.528067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.568946 (E_RNA) where: Base-Base interactions energy: -262.566 where: short stacking energy: -103.804 Base-Backbone interact. energy: -0.711 local terms energy: -124.292155 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -231.271079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.271079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.446002 (E_RNA) where: Base-Base interactions energy: -164.633 where: short stacking energy: -70.435 Base-Backbone interact. energy: -0.806 local terms energy: -79.007181 where: bonds (distance) C4'-P energy: -14.081 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -3.815 Dist. restrs. and SS energy: 13.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -533.837721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.837721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.317290 (E_RNA) where: Base-Base interactions energy: -374.275 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.242 local terms energy: -163.800585 where: bonds (distance) C4'-P energy: -33.916 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -520.661837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.661837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.972153 (E_RNA) where: Base-Base interactions energy: -355.345 where: short stacking energy: -141.632 Base-Backbone interact. energy: -0.037 local terms energy: -169.589614 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -46.974 Dist. restrs. and SS energy: 4.310 (S_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: 13 Temperature: 1.000000 Total energy: -490.199458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.199458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.126813 (E_RNA) where: Base-Base interactions energy: -339.661 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.105 local terms energy: -152.360781 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -41.916 Dist. restrs. and SS energy: 1.927 (S_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: 13 Temperature: 1.050000 Total energy: -467.817811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.817811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.414900 (E_RNA) where: Base-Base interactions energy: -324.970 where: short stacking energy: -130.010 Base-Backbone interact. energy: -1.274 local terms energy: -142.171298 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -35.504 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: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -453.284698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.284698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.190896 (E_RNA) where: Base-Base interactions energy: -322.044 where: short stacking energy: -130.737 Base-Backbone interact. energy: -0.177 local terms energy: -132.970036 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -404.603759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.603759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.815728 (E_RNA) where: Base-Base interactions energy: -268.144 where: short stacking energy: -115.013 Base-Backbone interact. energy: -0.273 local terms energy: -142.398058 where: bonds (distance) C4'-P energy: -31.985 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: 6.212 (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: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -406.068167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.068167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.003269 (E_RNA) where: Base-Base interactions energy: -285.678 where: short stacking energy: -118.261 Base-Backbone interact. energy: -0.033 local terms energy: -124.291435 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 3.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -386.493940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.493940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.650799 (E_RNA) where: Base-Base interactions energy: -261.868 where: short stacking energy: -99.980 Base-Backbone interact. energy: -1.448 local terms energy: -129.335450 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -26.041 Dist. restrs. and SS energy: 6.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -370.218487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.218487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.789639 (E_RNA) where: Base-Base interactions energy: -258.288 where: short stacking energy: -97.831 Base-Backbone interact. energy: -0.315 local terms energy: -113.186578 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 1.571 (S_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: 13 Temperature: 1.350000 Total energy: -254.353687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.353687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.903108 (E_RNA) where: Base-Base interactions energy: -165.466 where: short stacking energy: -78.587 Base-Backbone interact. energy: 1.241 local terms energy: -102.677627 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 12.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -543.767815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.767815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.420804 (E_RNA) where: Base-Base interactions energy: -383.835 where: short stacking energy: -157.849 Base-Backbone interact. energy: -1.380 local terms energy: -164.205543 where: bonds (distance) C4'-P energy: -33.931 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -44.464 Dist. restrs. and SS energy: 5.653 (S_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: 14 Temperature: 0.950000 Total energy: -530.380282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.380282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.075884 (E_RNA) where: Base-Base interactions energy: -386.117 where: short stacking energy: -156.234 Base-Backbone interact. energy: -0.477 local terms energy: -150.481365 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 6.696 (S_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: 14 Temperature: 1.000000 Total energy: -484.367466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.367466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.541117 (E_RNA) where: Base-Base interactions energy: -319.548 where: short stacking energy: -149.754 Base-Backbone interact. energy: -0.161 local terms energy: -165.832465 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 1.174 (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: 14 Temperature: 1.050000 Total energy: -445.384725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.384725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.731271 (E_RNA) where: Base-Base interactions energy: -302.940 where: short stacking energy: -121.323 Base-Backbone interact. energy: -0.373 local terms energy: -144.418073 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 2.347 (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: 14 Temperature: 1.100000 Total energy: -457.507980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.507980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.382659 (E_RNA) where: Base-Base interactions energy: -318.509 where: short stacking energy: -137.249 Base-Backbone interact. energy: -0.398 local terms energy: -140.475846 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 1.875 (S_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: 14 Temperature: 1.150000 Total energy: -385.845115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.845115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.867464 (E_RNA) where: Base-Base interactions energy: -257.198 where: short stacking energy: -114.959 Base-Backbone interact. energy: -1.662 local terms energy: -133.007841 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -26.926 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -433.302878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.302878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.757735 (E_RNA) where: Base-Base interactions energy: -294.703 where: short stacking energy: -134.927 Base-Backbone interact. energy: -0.285 local terms energy: -141.768981 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -382.874407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.874407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.725155 (E_RNA) where: Base-Base interactions energy: -269.439 where: short stacking energy: -109.596 Base-Backbone interact. energy: -0.324 local terms energy: -120.962491 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: 7.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -387.297309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.297309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.780452 (E_RNA) where: Base-Base interactions energy: -257.417 where: short stacking energy: -117.380 Base-Backbone interact. energy: -1.366 local terms energy: -131.997474 where: bonds (distance) C4'-P energy: -32.400 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -22.391 Dist. restrs. and SS energy: 3.483 (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: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -299.518121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.518121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.148227 (E_RNA) where: Base-Base interactions energy: -204.864 where: short stacking energy: -89.024 Base-Backbone interact. energy: -0.303 local terms energy: -103.980844 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -16.615 Dist. restrs. and SS energy: 9.630 (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: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -540.636991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.636991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.743071 (E_RNA) where: Base-Base interactions energy: -386.752 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.502 local terms energy: -159.488764 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -46.583 Dist. restrs. and SS energy: 6.106 (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: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -519.057764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.057764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.423112 (E_RNA) where: Base-Base interactions energy: -371.782 where: short stacking energy: -140.847 Base-Backbone interact. energy: -0.339 local terms energy: -153.301726 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 6.365 (S_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: 15 Temperature: 1.000000 Total energy: -504.541317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.541317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.537333 (E_RNA) where: Base-Base interactions energy: -352.966 where: short stacking energy: -139.773 Base-Backbone interact. energy: -1.219 local terms energy: -153.351521 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -455.578936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.578936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.615798 (E_RNA) where: Base-Base interactions energy: -312.616 where: short stacking energy: -139.558 Base-Backbone interact. energy: 0.306 local terms energy: -145.306313 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -420.367069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.367069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.491046 (E_RNA) where: Base-Base interactions energy: -283.558 where: short stacking energy: -128.029 Base-Backbone interact. energy: -1.009 local terms energy: -139.924133 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -18.932 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -419.061060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.061060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.095578 (E_RNA) where: Base-Base interactions energy: -287.523 where: short stacking energy: -133.711 Base-Backbone interact. energy: -1.619 local terms energy: -130.953882 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -30.699 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: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -375.004592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.004592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.489256 (E_RNA) where: Base-Base interactions energy: -259.896 where: short stacking energy: -112.166 Base-Backbone interact. energy: 2.129 local terms energy: -118.722651 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -19.599 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -399.807650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.807650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.166345 (E_RNA) where: Base-Base interactions energy: -275.225 where: short stacking energy: -114.196 Base-Backbone interact. energy: -1.203 local terms energy: -123.738882 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -375.364288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.364288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.014762 (E_RNA) where: Base-Base interactions energy: -263.113 where: short stacking energy: -116.205 Base-Backbone interact. energy: -0.020 local terms energy: -116.881509 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 4.650 (S_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: 15 Temperature: 1.350000 Total energy: -343.885918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.885918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.811563 (E_RNA) where: Base-Base interactions energy: -254.268 where: short stacking energy: -111.547 Base-Backbone interact. energy: -0.309 local terms energy: -104.233881 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 14.926 (S_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: 16 Temperature: 0.900000 Total energy: -531.238583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.238583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.529874 (E_RNA) where: Base-Base interactions energy: -376.058 where: short stacking energy: -141.663 Base-Backbone interact. energy: -1.364 local terms energy: -160.107373 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -32.212 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -529.534192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.534192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.632374 (E_RNA) where: Base-Base interactions energy: -384.499 where: short stacking energy: -151.600 Base-Backbone interact. energy: -0.361 local terms energy: -151.772982 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: 7.098 (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: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -509.585815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.585815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.883817 (E_RNA) where: Base-Base interactions energy: -368.880 where: short stacking energy: -142.027 Base-Backbone interact. energy: -0.115 local terms energy: -150.889213 where: bonds (distance) C4'-P energy: -31.454 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 10.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -466.133875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.133875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.589416 (E_RNA) where: Base-Base interactions energy: -331.747 where: short stacking energy: -145.382 Base-Backbone interact. energy: -0.075 local terms energy: -141.767192 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -41.087 Dist. restrs. and SS energy: 7.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -486.124164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.124164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.828265 (E_RNA) where: Base-Base interactions energy: -338.311 where: short stacking energy: -133.972 Base-Backbone interact. energy: -0.774 local terms energy: -149.743160 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -39.820 Dist. restrs. and SS energy: 2.704 (S_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: 16 Temperature: 1.150000 Total energy: -399.228097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.228097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.172905 (E_RNA) where: Base-Base interactions energy: -272.142 where: short stacking energy: -123.672 Base-Backbone interact. energy: 1.063 local terms energy: -129.093407 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -417.514555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.514555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.496161 (E_RNA) where: Base-Base interactions energy: -277.530 where: short stacking energy: -115.516 Base-Backbone interact. energy: 0.336 local terms energy: -143.302499 where: bonds (distance) C4'-P energy: -24.214 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 2.982 (S_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: 16 Temperature: 1.250000 Total energy: -366.657727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.657727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.867833 (E_RNA) where: Base-Base interactions energy: -261.461 where: short stacking energy: -98.205 Base-Backbone interact. energy: 3.325 local terms energy: -109.731878 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -21.167 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -395.234045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.234045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.832426 (E_RNA) where: Base-Base interactions energy: -278.373 where: short stacking energy: -101.495 Base-Backbone interact. energy: -0.086 local terms energy: -120.374059 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -27.641 Dist. restrs. and SS energy: 3.598 (S_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: 16 Temperature: 1.350000 Total energy: -369.804580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.804580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.816593 (E_RNA) where: Base-Base interactions energy: -258.797 where: short stacking energy: -103.151 Base-Backbone interact. energy: 0.313 local terms energy: -116.332794 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -23.486 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -25.757 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -540.711222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.711222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.583054 (E_RNA) where: Base-Base interactions energy: -386.353 where: short stacking energy: -153.200 Base-Backbone interact. energy: -0.959 local terms energy: -157.271005 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -33.528 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -528.646942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.646942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.898827 (E_RNA) where: Base-Base interactions energy: -372.468 where: short stacking energy: -158.212 Base-Backbone interact. energy: -0.393 local terms energy: -160.037982 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -33.043 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -42.977 Dist. restrs. and SS energy: 4.252 (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: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -493.961312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.961312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.634395 (E_RNA) where: Base-Base interactions energy: -346.114 where: short stacking energy: -150.934 Base-Backbone interact. energy: -0.083 local terms energy: -155.437587 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -46.048 Dist. restrs. and SS energy: 7.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -483.353612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.353612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.930925 (E_RNA) where: Base-Base interactions energy: -338.220 where: short stacking energy: -143.957 Base-Backbone interact. energy: -0.115 local terms energy: -147.596059 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 2.577 (S_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: 17 Temperature: 1.100000 Total energy: -489.810718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.810718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.906604 (E_RNA) where: Base-Base interactions energy: -350.599 where: short stacking energy: -149.735 Base-Backbone interact. energy: 4.040 local terms energy: -151.347402 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 8.096 (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: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -428.016902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.016902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.989486 (E_RNA) where: Base-Base interactions energy: -289.996 where: short stacking energy: -130.985 Base-Backbone interact. energy: -0.091 local terms energy: -141.901944 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 3.973 (S_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: 17 Temperature: 1.200000 Total energy: -403.394343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.394343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.480072 (E_RNA) where: Base-Base interactions energy: -268.668 where: short stacking energy: -117.375 Base-Backbone interact. energy: -0.381 local terms energy: -136.432031 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -29.298 Dist. restrs. and SS energy: 2.086 (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: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -394.005688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.005688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.672844 (E_RNA) where: Base-Base interactions energy: -268.317 where: short stacking energy: -103.603 Base-Backbone interact. energy: -0.671 local terms energy: -127.685516 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -27.310 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -353.500398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.500398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.584992 (E_RNA) where: Base-Base interactions energy: -235.228 where: short stacking energy: -95.366 Base-Backbone interact. energy: -0.254 local terms energy: -125.102594 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -20.811 Dist. restrs. and SS energy: 7.085 (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: 1 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -349.389999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.389999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.213288 (E_RNA) where: Base-Base interactions energy: -237.839 where: short stacking energy: -103.026 Base-Backbone interact. energy: -0.035 local terms energy: -117.339155 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -17.751 Dist. restrs. and SS energy: 5.823 (S_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: 18 Temperature: 0.900000 Total energy: -543.871618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.871618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.672951 (E_RNA) where: Base-Base interactions energy: -375.685 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.164 local terms energy: -172.823406 where: bonds (distance) C4'-P energy: -33.318 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -535.913062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.913062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.652386 (E_RNA) where: Base-Base interactions energy: -374.436 where: short stacking energy: -145.189 Base-Backbone interact. energy: -0.156 local terms energy: -166.060464 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 4.739 (S_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: 18 Temperature: 1.000000 Total energy: -503.674605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.674605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.481922 (E_RNA) where: Base-Base interactions energy: -351.892 where: short stacking energy: -151.903 Base-Backbone interact. energy: -0.552 local terms energy: -153.037708 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -41.607 Dist. restrs. and SS energy: 1.807 (S_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: 18 Temperature: 1.050000 Total energy: -494.204201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.204201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.869748 (E_RNA) where: Base-Base interactions energy: -358.140 where: short stacking energy: -151.071 Base-Backbone interact. energy: -0.494 local terms energy: -143.235591 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 7.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -423.194544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.194544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.361844 (E_RNA) where: Base-Base interactions energy: -295.457 where: short stacking energy: -129.577 Base-Backbone interact. energy: 0.263 local terms energy: -129.167898 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -484.006935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.006935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.033734 (E_RNA) where: Base-Base interactions energy: -346.227 where: short stacking energy: -150.608 Base-Backbone interact. energy: -0.108 local terms energy: -143.697848 where: bonds (distance) C4'-P energy: -25.312 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -397.610663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.610663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.186196 (E_RNA) where: Base-Base interactions energy: -274.788 where: short stacking energy: -120.013 Base-Backbone interact. energy: -0.575 local terms energy: -123.823268 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: 1.576 (S_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: -377.684309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.684309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.014503 (E_RNA) where: Base-Base interactions energy: -261.823 where: short stacking energy: -115.827 Base-Backbone interact. energy: 0.024 local terms energy: -121.215223 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -24.421 Dist. restrs. and SS energy: 5.330 (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: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -350.537080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.537080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.806373 (E_RNA) where: Base-Base interactions energy: -258.473 where: short stacking energy: -93.563 Base-Backbone interact. energy: -0.202 local terms energy: -94.131011 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -12.714 Dist. restrs. and SS energy: 2.269 (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: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -325.379865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.379865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.174375 (E_RNA) where: Base-Base interactions energy: -232.997 where: short stacking energy: -105.107 Base-Backbone interact. energy: -0.362 local terms energy: -100.814929 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -25.517 Dist. restrs. and SS energy: 8.795 (S_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: 19 Temperature: 0.900000 Total energy: -557.996047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.996047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.772833 (E_RNA) where: Base-Base interactions energy: -394.896 where: short stacking energy: -161.967 Base-Backbone interact. energy: -0.225 local terms energy: -168.651950 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -33.373 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -511.714425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.714425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.876164 (E_RNA) where: Base-Base interactions energy: -346.234 where: short stacking energy: -144.833 Base-Backbone interact. energy: -0.206 local terms energy: -167.435474 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -26.910 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 2.162 (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: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -514.237249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.237249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.620903 (E_RNA) where: Base-Base interactions energy: -366.102 where: short stacking energy: -154.546 Base-Backbone interact. energy: -0.162 local terms energy: -153.357256 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 5.384 (S_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: 19 Temperature: 1.050000 Total energy: -510.323470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.323470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.642673 (E_RNA) where: Base-Base interactions energy: -364.020 where: short stacking energy: -141.597 Base-Backbone interact. energy: 0.291 local terms energy: -153.912982 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -42.591 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -437.338318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.338318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.873210 (E_RNA) where: Base-Base interactions energy: -306.683 where: short stacking energy: -136.060 Base-Backbone interact. energy: 0.129 local terms energy: -134.319286 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 3.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -457.885226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.885226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.455486 (E_RNA) where: Base-Base interactions energy: -330.024 where: short stacking energy: -127.529 Base-Backbone interact. energy: -0.590 local terms energy: -133.841684 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -37.157 Dist. restrs. and SS energy: 6.570 (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: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -391.297449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.297449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.099564 (E_RNA) where: Base-Base interactions energy: -266.159 where: short stacking energy: -113.075 Base-Backbone interact. energy: -0.432 local terms energy: -126.507905 where: bonds (distance) C4'-P energy: -28.978 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -25.568 Dist. restrs. and SS energy: 1.802 (S_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: 19 Temperature: 1.250000 Total energy: -385.011628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.011628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.292262 (E_RNA) where: Base-Base interactions energy: -264.133 where: short stacking energy: -106.876 Base-Backbone interact. energy: 0.628 local terms energy: -122.787497 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -23.933 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -381.217111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.217111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.356087 (E_RNA) where: Base-Base interactions energy: -261.953 where: short stacking energy: -110.518 Base-Backbone interact. energy: -0.222 local terms energy: -121.180966 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -314.418091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.418091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.659198 (E_RNA) where: Base-Base interactions energy: -217.732 where: short stacking energy: -81.180 Base-Backbone interact. energy: -2.301 local terms energy: -98.626658 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -17.947 Dist. restrs. and SS energy: 4.241 (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: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -524.259177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.259177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.172015 (E_RNA) where: Base-Base interactions energy: -357.026 where: short stacking energy: -152.041 Base-Backbone interact. energy: -0.296 local terms energy: -168.849625 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -33.910 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 1.913 (S_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: 20 Temperature: 0.950000 Total energy: -542.820841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.820841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.202328 (E_RNA) where: Base-Base interactions energy: -391.916 where: short stacking energy: -158.815 Base-Backbone interact. energy: -0.642 local terms energy: -156.644955 where: bonds (distance) C4'-P energy: -31.931 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -47.786 Dist. restrs. and SS energy: 6.381 (S_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: 20 Temperature: 1.000000 Total energy: -504.413764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.413764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.294367 (E_RNA) where: Base-Base interactions energy: -336.970 where: short stacking energy: -139.824 Base-Backbone interact. energy: -0.158 local terms energy: -173.166528 where: bonds (distance) C4'-P energy: -31.493 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 5.881 (S_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: 20 Temperature: 1.050000 Total energy: -506.246421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.246421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.964799 (E_RNA) where: Base-Base interactions energy: -352.209 where: short stacking energy: -156.703 Base-Backbone interact. energy: -1.182 local terms energy: -159.573734 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -44.526 Dist. restrs. and SS energy: 6.718 (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: 2 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -509.125239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.125239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.389508 (E_RNA) where: Base-Base interactions energy: -367.824 where: short stacking energy: -147.062 Base-Backbone interact. energy: -0.083 local terms energy: -147.482483 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -46.677 Dist. restrs. and SS energy: 6.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -439.293633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.293633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.535880 (E_RNA) where: Base-Base interactions energy: -300.973 where: short stacking energy: -126.570 Base-Backbone interact. energy: -1.884 local terms energy: -139.679006 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 3.242 (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: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -393.370205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.370205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.191697 (E_RNA) where: Base-Base interactions energy: -271.142 where: short stacking energy: -113.130 Base-Backbone interact. energy: -1.162 local terms energy: -123.887796 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -382.180558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.180558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.435994 (E_RNA) where: Base-Base interactions energy: -269.284 where: short stacking energy: -116.146 Base-Backbone interact. energy: -0.590 local terms energy: -116.562081 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -30.357 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -30.406 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -371.379902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.379902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.015899 (E_RNA) where: Base-Base interactions energy: -262.528 where: short stacking energy: -108.050 Base-Backbone interact. energy: -0.484 local terms energy: -112.004145 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -299.655761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.655761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.995204 (E_RNA) where: Base-Base interactions energy: -199.218 where: short stacking energy: -83.157 Base-Backbone interact. energy: -1.089 local terms energy: -104.688181 where: bonds (distance) C4'-P energy: -10.225 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -21.260 Dist. restrs. and SS energy: 5.339 (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: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -527.391153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.391153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.269963 (E_RNA) where: Base-Base interactions energy: -360.683 where: short stacking energy: -153.359 Base-Backbone interact. energy: -0.932 local terms energy: -167.655256 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -31.386 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 1.879 (S_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: 21 Temperature: 0.950000 Total energy: -531.701282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.701282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.556065 (E_RNA) where: Base-Base interactions energy: -385.809 where: short stacking energy: -146.260 Base-Backbone interact. energy: -0.093 local terms energy: -148.653140 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 2.855 (S_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: 21 Temperature: 1.000000 Total energy: -501.095901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.095901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.917471 (E_RNA) where: Base-Base interactions energy: -355.703 where: short stacking energy: -145.225 Base-Backbone interact. energy: -0.500 local terms energy: -149.714368 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 4.822 (S_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: 21 Temperature: 1.050000 Total energy: -495.709926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.709926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.486696 (E_RNA) where: Base-Base interactions energy: -341.920 where: short stacking energy: -148.283 Base-Backbone interact. energy: 1.311 local terms energy: -159.877679 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -34.659 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -486.909682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.909682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.300995 (E_RNA) where: Base-Base interactions energy: -353.765 where: short stacking energy: -142.747 Base-Backbone interact. energy: -0.335 local terms energy: -140.201516 where: bonds (distance) C4'-P energy: -30.658 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: -40.630 Dist. restrs. and SS energy: 7.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -441.286890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.286890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.215101 (E_RNA) where: Base-Base interactions energy: -302.170 where: short stacking energy: -126.380 Base-Backbone interact. energy: -0.350 local terms energy: -141.694405 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -30.597 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -36.939 Dist. restrs. and SS energy: 2.928 (S_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: 21 Temperature: 1.200000 Total energy: -420.843886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.843886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.107070 (E_RNA) where: Base-Base interactions energy: -280.442 where: short stacking energy: -113.457 Base-Backbone interact. energy: -0.741 local terms energy: -139.924828 where: bonds (distance) C4'-P energy: -30.234 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -403.380632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.380632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.680543 (E_RNA) where: Base-Base interactions energy: -282.768 where: short stacking energy: -122.664 Base-Backbone interact. energy: -0.760 local terms energy: -122.152728 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -29.865 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -379.163780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.163780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.025463 (E_RNA) where: Base-Base interactions energy: -258.203 where: short stacking energy: -101.107 Base-Backbone interact. energy: 0.442 local terms energy: -122.264232 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -27.268 Dist. restrs. and SS energy: 0.862 (S_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: 21 Temperature: 1.350000 Total energy: -326.736240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.736240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.715058 (E_RNA) where: Base-Base interactions energy: -230.970 where: short stacking energy: -94.753 Base-Backbone interact. energy: -0.587 local terms energy: -99.158617 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -22.190 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -16.633 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -550.659419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.659419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.610764 (E_RNA) where: Base-Base interactions energy: -384.805 where: short stacking energy: -153.213 Base-Backbone interact. energy: -0.553 local terms energy: -170.253109 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -36.761 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -528.176634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.176634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.247844 (E_RNA) where: Base-Base interactions energy: -374.282 where: short stacking energy: -158.616 Base-Backbone interact. energy: -0.614 local terms energy: -161.351608 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 8.071 (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: 22 Temperature: 1.000000 Total energy: -490.030510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.030510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.089153 (E_RNA) where: Base-Base interactions energy: -333.820 where: short stacking energy: -147.739 Base-Backbone interact. energy: -0.101 local terms energy: -157.168481 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -29.661 tors. eta vs tors. theta energy: -38.904 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -501.404968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.404968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.319838 (E_RNA) where: Base-Base interactions energy: -365.142 where: short stacking energy: -166.468 Base-Backbone interact. energy: -0.478 local terms energy: -143.700404 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 7.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -469.893797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.893797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.709161 (E_RNA) where: Base-Base interactions energy: -336.936 where: short stacking energy: -142.068 Base-Backbone interact. energy: -0.040 local terms energy: -136.733205 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -41.796 Dist. restrs. and SS energy: 3.815 (S_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: 22 Temperature: 1.150000 Total energy: -430.045257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.045257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.772915 (E_RNA) where: Base-Base interactions energy: -296.485 where: short stacking energy: -130.246 Base-Backbone interact. energy: 0.258 local terms energy: -137.545760 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. 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: -411.660870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.660870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.053428 (E_RNA) where: Base-Base interactions energy: -294.558 where: short stacking energy: -123.109 Base-Backbone interact. energy: -2.156 local terms energy: -117.339747 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -30.521 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -419.526227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.526227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.894988 (E_RNA) where: Base-Base interactions energy: -288.826 where: short stacking energy: -117.296 Base-Backbone interact. energy: -2.063 local terms energy: -135.005620 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -384.169778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.169778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.718255 (E_RNA) where: Base-Base interactions energy: -282.854 where: short stacking energy: -115.578 Base-Backbone interact. energy: -0.531 local terms energy: -101.332596 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -28.255 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: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -338.806013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.806013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.303280 (E_RNA) where: Base-Base interactions energy: -246.837 where: short stacking energy: -93.584 Base-Backbone interact. energy: -0.122 local terms energy: -93.344479 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 1.497 (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: 23 Temperature: 0.900000 Total energy: -551.658778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.658778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.028033 (E_RNA) where: Base-Base interactions energy: -393.766 where: short stacking energy: -169.399 Base-Backbone interact. energy: -0.102 local terms energy: -163.160147 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -48.671 Dist. restrs. and SS energy: 5.369 (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: 23 Temperature: 0.950000 Total energy: -537.909687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.909687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.307842 (E_RNA) where: Base-Base interactions energy: -383.557 where: short stacking energy: -162.141 Base-Backbone interact. energy: 0.038 local terms energy: -159.788552 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 5.398 (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: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -477.052564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.052564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.037087 (E_RNA) where: Base-Base interactions energy: -336.991 where: short stacking energy: -145.328 Base-Backbone interact. energy: -0.216 local terms energy: -141.830223 where: bonds (distance) C4'-P energy: -26.467 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -495.798064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.798064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.752958 (E_RNA) where: Base-Base interactions energy: -342.484 where: short stacking energy: -155.336 Base-Backbone interact. energy: -0.020 local terms energy: -158.248342 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 4.955 (S_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: 23 Temperature: 1.100000 Total energy: -474.949313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.949313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.304313 (E_RNA) where: Base-Base interactions energy: -347.591 where: short stacking energy: -130.919 Base-Backbone interact. energy: -0.990 local terms energy: -135.723793 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 9.355 (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: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -431.129240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.129240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.980939 (E_RNA) where: Base-Base interactions energy: -305.665 where: short stacking energy: -121.144 Base-Backbone interact. energy: 0.645 local terms energy: -128.961679 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -29.756 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -410.671124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.671124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.234934 (E_RNA) where: Base-Base interactions energy: -279.625 where: short stacking energy: -126.605 Base-Backbone interact. energy: -0.535 local terms energy: -133.075027 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -33.174 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -400.034181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.034181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.421020 (E_RNA) where: Base-Base interactions energy: -276.093 where: short stacking energy: -113.285 Base-Backbone interact. energy: -0.607 local terms energy: -125.721110 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -29.509 Dist. restrs. and SS energy: 2.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -430.901069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.901069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.918890 (E_RNA) where: Base-Base interactions energy: -312.135 where: short stacking energy: -137.886 Base-Backbone interact. energy: -0.828 local terms energy: -123.956029 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -37.643 Dist. restrs. and SS energy: 6.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -348.902728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.902728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.011104 (E_RNA) where: Base-Base interactions energy: -231.515 where: short stacking energy: -95.437 Base-Backbone interact. energy: -0.651 local terms energy: -118.844923 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -547.948448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.948448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.547356 (E_RNA) where: Base-Base interactions energy: -382.989 where: short stacking energy: -165.527 Base-Backbone interact. energy: -0.294 local terms energy: -171.264381 where: bonds (distance) C4'-P energy: -29.107 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -530.274115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.274115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.883066 (E_RNA) where: Base-Base interactions energy: -383.936 where: short stacking energy: -145.757 Base-Backbone interact. energy: -0.131 local terms energy: -150.815395 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -41.120 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -492.185221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.185221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.079616 (E_RNA) where: Base-Base interactions energy: -335.915 where: short stacking energy: -158.161 Base-Backbone interact. energy: 0.088 local terms energy: -158.252597 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -494.388193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.388193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.341002 (E_RNA) where: Base-Base interactions energy: -348.904 where: short stacking energy: -143.115 Base-Backbone interact. energy: -0.967 local terms energy: -150.470664 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -470.588887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.588887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.581431 (E_RNA) where: Base-Base interactions energy: -325.504 where: short stacking energy: -142.985 Base-Backbone interact. energy: -0.111 local terms energy: -150.965984 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -444.546941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.546941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.942364 (E_RNA) where: Base-Base interactions energy: -303.821 where: short stacking energy: -119.851 Base-Backbone interact. energy: -0.694 local terms energy: -141.427642 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 1.395 (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: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -422.667335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.667335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.071212 (E_RNA) where: Base-Base interactions energy: -298.540 where: short stacking energy: -132.380 Base-Backbone interact. energy: -0.094 local terms energy: -133.437506 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 9.404 (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: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -409.867082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.867082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.913540 (E_RNA) where: Base-Base interactions energy: -280.284 where: short stacking energy: -115.984 Base-Backbone interact. energy: -1.882 local terms energy: -128.747152 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -32.675 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: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -382.453047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.453047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.734191 (E_RNA) where: Base-Base interactions energy: -275.794 where: short stacking energy: -123.737 Base-Backbone interact. energy: -0.375 local terms energy: -112.565118 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -29.425 Dist. restrs. and SS energy: 6.281 (S_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: 24 Temperature: 1.350000 Total energy: -374.162483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.162483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.046932 (E_RNA) where: Base-Base interactions energy: -267.323 where: short stacking energy: -110.510 Base-Backbone interact. energy: -0.397 local terms energy: -110.326294 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -26.680 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. 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: -545.297586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.297586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.806685 (E_RNA) where: Base-Base interactions energy: -388.752 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.801 local terms energy: -161.252759 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -44.980 Dist. restrs. and SS energy: 5.509 (S_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: 25 Temperature: 0.950000 Total energy: -527.494963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.494963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.351526 (E_RNA) where: Base-Base interactions energy: -371.893 where: short stacking energy: -160.231 Base-Backbone interact. energy: 0.485 local terms energy: -161.943336 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 5.857 (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: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -470.728133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.728133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.758181 (E_RNA) where: Base-Base interactions energy: -312.630 where: short stacking energy: -144.383 Base-Backbone interact. energy: -0.799 local terms energy: -159.328607 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -34.491 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -38.737 Dist. restrs. and SS energy: 2.030 (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: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -476.400196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.400196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.873795 (E_RNA) where: Base-Base interactions energy: -331.316 where: short stacking energy: -137.538 Base-Backbone interact. energy: -0.290 local terms energy: -149.267198 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -42.664 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -491.753145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.753145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.051682 (E_RNA) where: Base-Base interactions energy: -357.498 where: short stacking energy: -139.222 Base-Backbone interact. energy: 0.693 local terms energy: -141.247221 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 6.299 (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: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -457.402996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.402996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.316589 (E_RNA) where: Base-Base interactions energy: -313.415 where: short stacking energy: -144.920 Base-Backbone interact. energy: -0.634 local terms energy: -150.267455 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 6.914 (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: 5 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -461.736404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.736404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.021328 (E_RNA) where: Base-Base interactions energy: -327.670 where: short stacking energy: -137.139 Base-Backbone interact. energy: -0.306 local terms energy: -139.045087 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 5.285 (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: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -414.028776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.028776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.487141 (E_RNA) where: Base-Base interactions energy: -284.335 where: short stacking energy: -126.388 Base-Backbone interact. energy: -0.099 local terms energy: -133.053081 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 3.458 (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: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -387.005912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.005912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.060524 (E_RNA) where: Base-Base interactions energy: -259.192 where: short stacking energy: -109.932 Base-Backbone interact. energy: -0.758 local terms energy: -130.110856 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -379.665776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.665776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.866470 (E_RNA) where: Base-Base interactions energy: -268.782 where: short stacking energy: -121.448 Base-Backbone interact. energy: -0.035 local terms energy: -112.049742 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -28.675 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -541.308591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.308591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.174219 (E_RNA) where: Base-Base interactions energy: -381.548 where: short stacking energy: -163.507 Base-Backbone interact. energy: -0.315 local terms energy: -165.311001 where: bonds (distance) C4'-P energy: -32.872 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 5.866 (S_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: 26 Temperature: 0.950000 Total energy: -525.287672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.287672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.384904 (E_RNA) where: Base-Base interactions energy: -368.279 where: short stacking energy: -143.968 Base-Backbone interact. energy: -0.095 local terms energy: -160.010597 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -32.567 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 3.097 (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: 7 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -485.365648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.365648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.336509 (E_RNA) where: Base-Base interactions energy: -350.284 where: short stacking energy: -142.540 Base-Backbone interact. energy: -1.123 local terms energy: -135.929773 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 1.971 (S_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: 26 Temperature: 1.050000 Total energy: -484.624135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.624135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.511451 (E_RNA) where: Base-Base interactions energy: -339.030 where: short stacking energy: -140.135 Base-Backbone interact. energy: -0.734 local terms energy: -148.747299 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -41.784 Dist. restrs. and SS energy: 3.887 (S_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: 26 Temperature: 1.100000 Total energy: -513.269670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.269670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.837680 (E_RNA) where: Base-Base interactions energy: -371.218 where: short stacking energy: -149.589 Base-Backbone interact. energy: -0.092 local terms energy: -146.528162 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: 4.568 (S_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: 26 Temperature: 1.150000 Total energy: -468.322429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.322429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.867608 (E_RNA) where: Base-Base interactions energy: -327.523 where: short stacking energy: -144.442 Base-Backbone interact. energy: -0.083 local terms energy: -145.261607 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -451.141035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.141035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.269778 (E_RNA) where: Base-Base interactions energy: -309.370 where: short stacking energy: -135.301 Base-Backbone interact. energy: -0.062 local terms energy: -149.837967 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 8.129 (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: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -417.209892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.209892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.170712 (E_RNA) where: Base-Base interactions energy: -280.146 where: short stacking energy: -121.688 Base-Backbone interact. energy: -0.226 local terms energy: -139.799035 where: bonds (distance) C4'-P energy: -33.267 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 2.961 (S_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: 26 Temperature: 1.300000 Total energy: -424.212650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.212650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.619798 (E_RNA) where: Base-Base interactions energy: -305.081 where: short stacking energy: -127.354 Base-Backbone interact. energy: -0.412 local terms energy: -124.126443 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 5.407 (S_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: 26 Temperature: 1.350000 Total energy: -370.908445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.908445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.885804 (E_RNA) where: Base-Base interactions energy: -254.997 where: short stacking energy: -98.790 Base-Backbone interact. energy: -0.847 local terms energy: -116.041983 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. 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: -544.807495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.807495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.904816 (E_RNA) where: Base-Base interactions energy: -383.323 where: short stacking energy: -163.006 Base-Backbone interact. energy: -0.107 local terms energy: -167.474367 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -34.153 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -46.721 Dist. restrs. and SS energy: 6.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -521.381364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.381364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.336260 (E_RNA) where: Base-Base interactions energy: -373.570 where: short stacking energy: -156.158 Base-Backbone interact. energy: -0.147 local terms energy: -154.618926 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: 6.955 (S_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: 27 Temperature: 1.000000 Total energy: -483.091851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.091851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.038207 (E_RNA) where: Base-Base interactions energy: -341.510 where: short stacking energy: -148.099 Base-Backbone interact. energy: -0.453 local terms energy: -144.075250 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. 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: -507.066211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.066211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.324105 (E_RNA) where: Base-Base interactions energy: -356.474 where: short stacking energy: -143.633 Base-Backbone interact. energy: -0.369 local terms energy: -154.481644 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -42.928 Dist. restrs. and SS energy: 4.258 (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: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -492.874440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.874440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.657191 (E_RNA) where: Base-Base interactions energy: -351.955 where: short stacking energy: -138.993 Base-Backbone interact. energy: -0.616 local terms energy: -147.086190 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -47.424 Dist. restrs. and SS energy: 6.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -466.664600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.664600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.225375 (E_RNA) where: Base-Base interactions energy: -326.283 where: short stacking energy: -139.198 Base-Backbone interact. energy: -0.749 local terms energy: -145.193821 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -450.071835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.071835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.780901 (E_RNA) where: Base-Base interactions energy: -317.562 where: short stacking energy: -141.942 Base-Backbone interact. energy: -0.004 local terms energy: -137.214420 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -43.713 Dist. restrs. and SS energy: 4.709 (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: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -420.443081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.443081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.112564 (E_RNA) where: Base-Base interactions energy: -311.796 where: short stacking energy: -127.865 Base-Backbone interact. energy: -0.518 local terms energy: -114.798529 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 6.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -380.263387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.263387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.185257 (E_RNA) where: Base-Base interactions energy: -258.605 where: short stacking energy: -111.799 Base-Backbone interact. energy: -0.211 local terms energy: -123.369321 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: 1.922 (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: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -377.936646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.936646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.129331 (E_RNA) where: Base-Base interactions energy: -267.549 where: short stacking energy: -105.229 Base-Backbone interact. energy: -0.229 local terms energy: -111.351648 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 1.193 (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: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -544.184648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.184648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.167191 (E_RNA) where: Base-Base interactions energy: -391.291 where: short stacking energy: -151.704 Base-Backbone interact. energy: -0.359 local terms energy: -158.516792 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -509.657181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.657181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.762965 (E_RNA) where: Base-Base interactions energy: -359.229 where: short stacking energy: -141.751 Base-Backbone interact. energy: -1.125 local terms energy: -154.408456 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -37.812 flat angles P-C4'-P energy: -24.449 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -529.384702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.384702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.022163 (E_RNA) where: Base-Base interactions energy: -371.287 where: short stacking energy: -158.173 Base-Backbone interact. energy: -0.785 local terms energy: -161.950019 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -45.070 Dist. restrs. and SS energy: 4.637 (S_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: 28 Temperature: 1.050000 Total energy: -478.901779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.901779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.286036 (E_RNA) where: Base-Base interactions energy: -314.812 where: short stacking energy: -148.474 Base-Backbone interact. energy: -0.292 local terms energy: -166.181963 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -50.285 Dist. restrs. and SS energy: 2.384 (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: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -457.050846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.050846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.262553 (E_RNA) where: Base-Base interactions energy: -318.231 where: short stacking energy: -137.401 Base-Backbone interact. energy: 0.328 local terms energy: -144.359409 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -468.473792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.473792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.492942 (E_RNA) where: Base-Base interactions energy: -341.536 where: short stacking energy: -139.301 Base-Backbone interact. energy: -0.678 local terms energy: -133.278897 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 7.019 (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: 10 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -432.015410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.015410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.698856 (E_RNA) where: Base-Base interactions energy: -300.368 where: short stacking energy: -120.298 Base-Backbone interact. energy: -0.303 local terms energy: -137.027992 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 5.683 (S_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: 28 Temperature: 1.250000 Total energy: -434.499672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.499672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.805067 (E_RNA) where: Base-Base interactions energy: -313.895 where: short stacking energy: -125.015 Base-Backbone interact. energy: -0.449 local terms energy: -128.461114 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -30.695 Dist. restrs. and SS energy: 8.305 (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: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -399.646383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.646383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.539599 (E_RNA) where: Base-Base interactions energy: -274.623 where: short stacking energy: -118.369 Base-Backbone interact. energy: -0.851 local terms energy: -127.065508 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 2.893 (S_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: 28 Temperature: 1.350000 Total energy: -374.224666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.224666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.041894 (E_RNA) where: Base-Base interactions energy: -252.896 where: short stacking energy: -101.284 Base-Backbone interact. energy: -1.259 local terms energy: -125.887011 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 5.817 (S_DIST_RNA) chem. 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: -541.176643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.176643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.195355 (E_RNA) where: Base-Base interactions energy: -385.563 where: short stacking energy: -153.366 Base-Backbone interact. energy: -0.340 local terms energy: -160.293096 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -45.684 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -513.997512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.997512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.132672 (E_RNA) where: Base-Base interactions energy: -352.245 where: short stacking energy: -153.213 Base-Backbone interact. energy: -0.707 local terms energy: -167.180185 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -50.141 Dist. restrs. and SS energy: 6.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -487.239333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.239333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.372246 (E_RNA) where: Base-Base interactions energy: -343.395 where: short stacking energy: -160.619 Base-Backbone interact. energy: 0.145 local terms energy: -151.122697 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -46.936 Dist. restrs. and SS energy: 7.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -468.976624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.976624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.120922 (E_RNA) where: Base-Base interactions energy: -309.296 where: short stacking energy: -142.763 Base-Backbone interact. energy: -0.043 local terms energy: -160.781661 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -30.362 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -45.620 Dist. restrs. and SS energy: 1.144 (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: 29 Temperature: 1.100000 Total energy: -465.978634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.978634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.432263 (E_RNA) where: Base-Base interactions energy: -316.509 where: short stacking energy: -133.383 Base-Backbone interact. energy: -0.092 local terms energy: -156.830513 where: bonds (distance) C4'-P energy: -32.383 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -38.177 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -466.284708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.284708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.362643 (E_RNA) where: Base-Base interactions energy: -322.758 where: short stacking energy: -151.610 Base-Backbone interact. energy: 2.472 local terms energy: -151.076738 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 5.078 (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: 29 Temperature: 1.200000 Total energy: -453.727136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.727136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.686527 (E_RNA) where: Base-Base interactions energy: -320.671 where: short stacking energy: -131.212 Base-Backbone interact. energy: 0.802 local terms energy: -139.818032 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 5.959 (S_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: 29 Temperature: 1.250000 Total energy: -425.835962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.835962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.280126 (E_RNA) where: Base-Base interactions energy: -283.069 where: short stacking energy: -124.483 Base-Backbone interact. energy: -0.118 local terms energy: -144.093347 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -423.214326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.214326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.002796 (E_RNA) where: Base-Base interactions energy: -298.559 where: short stacking energy: -130.032 Base-Backbone interact. energy: -0.360 local terms energy: -134.084299 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -32.501 Dist. restrs. and SS energy: 9.788 (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: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -332.313595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.313595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.642267 (E_RNA) where: Base-Base interactions energy: -229.987 where: short stacking energy: -92.750 Base-Backbone interact. energy: -1.102 local terms energy: -105.553386 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -29.957 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -16.997 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -538.477221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.477221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.441808 (E_RNA) where: Base-Base interactions energy: -383.563 where: short stacking energy: -163.609 Base-Backbone interact. energy: -0.816 local terms energy: -160.062324 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 5.965 (S_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: 30 Temperature: 0.950000 Total energy: -528.220137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.220137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.101112 (E_RNA) where: Base-Base interactions energy: -372.065 where: short stacking energy: -156.038 Base-Backbone interact. energy: -0.198 local terms energy: -161.838201 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 5.881 (S_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: 30 Temperature: 1.000000 Total energy: -500.428763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.428763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.250885 (E_RNA) where: Base-Base interactions energy: -352.499 where: short stacking energy: -164.084 Base-Backbone interact. energy: -0.002 local terms energy: -154.749911 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -45.875 Dist. restrs. and SS energy: 6.822 (S_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: 30 Temperature: 1.050000 Total energy: -487.142252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.142252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.764138 (E_RNA) where: Base-Base interactions energy: -336.850 where: short stacking energy: -141.319 Base-Backbone interact. energy: -0.174 local terms energy: -152.739376 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -42.328 Dist. restrs. and SS energy: 2.622 (S_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: 30 Temperature: 1.100000 Total energy: -489.966740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.966740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.335059 (E_RNA) where: Base-Base interactions energy: -342.911 where: short stacking energy: -161.934 Base-Backbone interact. energy: 0.536 local terms energy: -153.959981 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -45.767 Dist. restrs. and SS energy: 6.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -459.021542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.021542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.779082 (E_RNA) where: Base-Base interactions energy: -327.606 where: short stacking energy: -130.683 Base-Backbone interact. energy: -0.428 local terms energy: -137.745508 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 6.758 (S_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: 30 Temperature: 1.200000 Total energy: -429.898717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.898717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.503566 (E_RNA) where: Base-Base interactions energy: -294.260 where: short stacking energy: -129.599 Base-Backbone interact. energy: -0.467 local terms energy: -136.777196 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 1.605 (S_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: 30 Temperature: 1.250000 Total energy: -410.524371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.524371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.456914 (E_RNA) where: Base-Base interactions energy: -292.612 where: short stacking energy: -119.271 Base-Backbone interact. energy: 0.390 local terms energy: -124.235267 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: 5.933 (S_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: 30 Temperature: 1.300000 Total energy: -426.731165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.731165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.696975 (E_RNA) where: Base-Base interactions energy: -301.873 where: short stacking energy: -128.849 Base-Backbone interact. energy: -0.617 local terms energy: -129.206239 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -32.432 Dist. restrs. and SS energy: 4.966 (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: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -370.175203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.175203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.312423 (E_RNA) where: Base-Base interactions energy: -260.387 where: short stacking energy: -116.964 Base-Backbone interact. energy: -0.965 local terms energy: -114.960582 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -32.349 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -538.812466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.812466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.588090 (E_RNA) where: Base-Base interactions energy: -385.691 where: short stacking energy: -160.543 Base-Backbone interact. energy: -1.451 local terms energy: -157.446362 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -49.604 Dist. restrs. and SS energy: 5.776 (S_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: 31 Temperature: 0.950000 Total energy: -518.506562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.506562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.420702 (E_RNA) where: Base-Base interactions energy: -363.902 where: short stacking energy: -158.519 Base-Backbone interact. energy: 1.060 local terms energy: -160.578896 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 4.914 (S_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: 31 Temperature: 1.000000 Total energy: -496.492986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.492986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.437531 (E_RNA) where: Base-Base interactions energy: -347.415 where: short stacking energy: -153.113 Base-Backbone interact. energy: -0.163 local terms energy: -151.858633 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -44.493 Dist. restrs. and SS energy: 2.945 (S_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: 31 Temperature: 1.050000 Total energy: -507.413676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.413676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.482433 (E_RNA) where: Base-Base interactions energy: -353.881 where: short stacking energy: -142.988 Base-Backbone interact. energy: -0.145 local terms energy: -160.456467 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -35.123 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -39.455 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -467.956336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.956336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.948057 (E_RNA) where: Base-Base interactions energy: -324.065 where: short stacking energy: -135.794 Base-Backbone interact. energy: -1.518 local terms energy: -145.364824 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -46.377 Dist. restrs. and SS energy: 2.992 (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: 31 Temperature: 1.150000 Total energy: -425.435182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.435182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.013339 (E_RNA) where: Base-Base interactions energy: -292.301 where: short stacking energy: -125.084 Base-Backbone interact. energy: -0.363 local terms energy: -135.349284 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -30.844 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -442.487711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.487711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.068779 (E_RNA) where: Base-Base interactions energy: -324.174 where: short stacking energy: -129.251 Base-Backbone interact. energy: -1.450 local terms energy: -121.444546 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -38.495 Dist. restrs. and SS energy: 4.581 (S_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: 31 Temperature: 1.250000 Total energy: -403.849220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.849220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.756317 (E_RNA) where: Base-Base interactions energy: -295.980 where: short stacking energy: -123.531 Base-Backbone interact. energy: 0.133 local terms energy: -116.909202 where: bonds (distance) C4'-P energy: -31.116 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 8.907 (S_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: -384.260017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.260017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.500479 (E_RNA) where: Base-Base interactions energy: -272.257 where: short stacking energy: -96.555 Base-Backbone interact. energy: 0.072 local terms energy: -113.315130 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -21.113 Dist. restrs. and SS energy: 1.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -380.139028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.139028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.268429 (E_RNA) where: Base-Base interactions energy: -265.066 where: short stacking energy: -114.863 Base-Backbone interact. energy: -0.053 local terms energy: -117.149386 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -28.554 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -550.359956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.359956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.319445 (E_RNA) where: Base-Base interactions energy: -383.506 where: short stacking energy: -174.114 Base-Backbone interact. energy: -0.151 local terms energy: -171.662854 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -36.255 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 4.959 (S_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: 32 Temperature: 0.950000 Total energy: -522.723974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.723974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.157300 (E_RNA) where: Base-Base interactions energy: -364.229 where: short stacking energy: -145.992 Base-Backbone interact. energy: -0.011 local terms energy: -165.916913 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -519.791262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.791262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.913938 (E_RNA) where: Base-Base interactions energy: -372.302 where: short stacking energy: -165.725 Base-Backbone interact. energy: 2.412 local terms energy: -158.023999 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -50.700 Dist. restrs. and SS energy: 8.123 (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: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -493.939768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.939768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.030614 (E_RNA) where: Base-Base interactions energy: -350.791 where: short stacking energy: -141.698 Base-Backbone interact. energy: -0.125 local terms energy: -148.115321 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 5.091 (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: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -488.192591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.192591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.458255 (E_RNA) where: Base-Base interactions energy: -343.211 where: short stacking energy: -144.121 Base-Backbone interact. energy: -1.002 local terms energy: -145.244933 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 1.266 (S_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: 32 Temperature: 1.150000 Total energy: -429.091534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.091534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.211656 (E_RNA) where: Base-Base interactions energy: -295.894 where: short stacking energy: -126.022 Base-Backbone interact. energy: -0.722 local terms energy: -134.596351 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 2.120 (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: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -461.352594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.352594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.521868 (E_RNA) where: Base-Base interactions energy: -311.547 where: short stacking energy: -142.552 Base-Backbone interact. energy: -0.775 local terms energy: -153.199537 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -21.335 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 4.169 (S_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: 32 Temperature: 1.250000 Total energy: -436.440602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.440602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.401430 (E_RNA) where: Base-Base interactions energy: -313.484 where: short stacking energy: -129.663 Base-Backbone interact. energy: -0.760 local terms energy: -124.157974 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -7.564 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 1.961 (S_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: 32 Temperature: 1.300000 Total energy: -395.948845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.948845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.526314 (E_RNA) where: Base-Base interactions energy: -270.777 where: short stacking energy: -123.971 Base-Backbone interact. energy: -1.017 local terms energy: -126.732046 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -27.211 Dist. restrs. and SS energy: 2.577 (S_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: 32 Temperature: 1.350000 Total energy: -374.117761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.117761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.681449 (E_RNA) where: Base-Base interactions energy: -260.804 where: short stacking energy: -101.236 Base-Backbone interact. energy: -0.152 local terms energy: -115.725995 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -23.444 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. 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: -541.055212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.055212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.728918 (E_RNA) where: Base-Base interactions energy: -378.821 where: short stacking energy: -149.343 Base-Backbone interact. energy: -1.006 local terms energy: -166.902088 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -46.896 Dist. restrs. and SS energy: 5.674 (S_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: 33 Temperature: 0.950000 Total energy: -522.456841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.456841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.861355 (E_RNA) where: Base-Base interactions energy: -372.134 where: short stacking energy: -169.589 Base-Backbone interact. energy: 1.243 local terms energy: -157.970244 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -46.911 Dist. restrs. and SS energy: 6.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -514.842899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.842899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.697124 (E_RNA) where: Base-Base interactions energy: -366.948 where: short stacking energy: -166.900 Base-Backbone interact. energy: 0.286 local terms energy: -156.035279 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 7.854 (S_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: 33 Temperature: 1.050000 Total energy: -484.064194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.064194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.760507 (E_RNA) where: Base-Base interactions energy: -340.182 where: short stacking energy: -142.265 Base-Backbone interact. energy: -0.077 local terms energy: -145.501386 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -40.135 Dist. restrs. and SS energy: 1.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -485.332761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.332761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.129056 (E_RNA) where: Base-Base interactions energy: -344.419 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.156 local terms energy: -147.554213 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 6.796 (S_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: 33 Temperature: 1.150000 Total energy: -472.852988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.852988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.047002 (E_RNA) where: Base-Base interactions energy: -349.218 where: short stacking energy: -135.261 Base-Backbone interact. energy: -0.859 local terms energy: -126.969865 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 4.194 (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: 33 Temperature: 1.200000 Total energy: -426.414129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.414129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.780472 (E_RNA) where: Base-Base interactions energy: -298.742 where: short stacking energy: -135.240 Base-Backbone interact. energy: -0.279 local terms energy: -130.759107 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 3.366 (S_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: 33 Temperature: 1.250000 Total energy: -439.918627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.918627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.762208 (E_RNA) where: Base-Base interactions energy: -299.904 where: short stacking energy: -136.235 Base-Backbone interact. energy: -0.094 local terms energy: -143.763746 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -41.687 Dist. restrs. and SS energy: 3.844 (S_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: 33 Temperature: 1.300000 Total energy: -400.354279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.354279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.126767 (E_RNA) where: Base-Base interactions energy: -285.361 where: short stacking energy: -111.118 Base-Backbone interact. energy: 0.047 local terms energy: -115.812765 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -29.790 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: 10, replica: 9 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -382.958144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.958144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.381822 (E_RNA) where: Base-Base interactions energy: -274.922 where: short stacking energy: -89.494 Base-Backbone interact. energy: -0.857 local terms energy: -111.602391 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 4.424 (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: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -536.047444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.047444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.673562 (E_RNA) where: Base-Base interactions energy: -370.836 where: short stacking energy: -168.055 Base-Backbone interact. energy: -0.440 local terms energy: -171.397527 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 6.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -530.498347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.498347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.298452 (E_RNA) where: Base-Base interactions energy: -374.480 where: short stacking energy: -155.388 Base-Backbone interact. energy: -0.138 local terms energy: -161.681314 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 5.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -516.379564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.379564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.592470 (E_RNA) where: Base-Base interactions energy: -363.879 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.289 local terms energy: -159.424790 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 7.213 (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: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -485.551332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.551332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.109598 (E_RNA) where: Base-Base interactions energy: -328.644 where: short stacking energy: -151.207 Base-Backbone interact. energy: -0.359 local terms energy: -158.106082 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -43.670 Dist. restrs. and SS energy: 1.558 (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: 34 Temperature: 1.100000 Total energy: -484.049141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.049141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.451423 (E_RNA) where: Base-Base interactions energy: -333.349 where: short stacking energy: -141.684 Base-Backbone interact. energy: -0.626 local terms energy: -154.475657 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -44.256 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -472.743441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.743441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.373834 (E_RNA) where: Base-Base interactions energy: -334.503 where: short stacking energy: -137.387 Base-Backbone interact. energy: -0.082 local terms energy: -142.789137 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -34.539 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -435.196962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.196962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.138370 (E_RNA) where: Base-Base interactions energy: -309.348 where: short stacking energy: -132.979 Base-Backbone interact. energy: 0.647 local terms energy: -134.437651 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 7.941 (S_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: 34 Temperature: 1.250000 Total energy: -377.360806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.360806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.123773 (E_RNA) where: Base-Base interactions energy: -263.737 where: short stacking energy: -108.219 Base-Backbone interact. energy: -0.834 local terms energy: -116.552508 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -25.905 Dist. restrs. and SS energy: 3.763 (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: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -387.263751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.263751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.612360 (E_RNA) where: Base-Base interactions energy: -268.028 where: short stacking energy: -115.053 Base-Backbone interact. energy: -0.300 local terms energy: -123.284613 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -31.129 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -421.939248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.939248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.364293 (E_RNA) where: Base-Base interactions energy: -284.147 where: short stacking energy: -129.566 Base-Backbone interact. energy: -0.164 local terms energy: -140.053224 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -531.360419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.360419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.358989 (E_RNA) where: Base-Base interactions energy: -367.404 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.197 local terms energy: -169.757709 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 5.999 (S_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: 35 Temperature: 0.950000 Total energy: -532.926588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.926588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.852988 (E_RNA) where: Base-Base interactions energy: -378.402 where: short stacking energy: -160.308 Base-Backbone interact. energy: -0.985 local terms energy: -160.465738 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -38.871 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -45.034 Dist. restrs. and SS energy: 6.926 (S_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: 35 Temperature: 1.000000 Total energy: -523.201764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.201764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.437461 (E_RNA) where: Base-Base interactions energy: -375.862 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.225 local terms energy: -154.350379 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -495.901510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.901510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.337059 (E_RNA) where: Base-Base interactions energy: -352.613 where: short stacking energy: -156.589 Base-Backbone interact. energy: -0.888 local terms energy: -146.835746 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -46.606 Dist. restrs. and SS energy: 4.436 (S_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: 35 Temperature: 1.100000 Total energy: -477.706612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.706612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.483425 (E_RNA) where: Base-Base interactions energy: -334.480 where: short stacking energy: -145.366 Base-Backbone interact. energy: -0.453 local terms energy: -144.550246 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 1.777 (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: 35 Temperature: 1.150000 Total energy: -479.173889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.173889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.933455 (E_RNA) where: Base-Base interactions energy: -334.121 where: short stacking energy: -136.835 Base-Backbone interact. energy: -1.232 local terms energy: -149.581115 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 5.760 (S_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: 35 Temperature: 1.200000 Total energy: -464.829346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.829346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.637990 (E_RNA) where: Base-Base interactions energy: -311.312 where: short stacking energy: -138.577 Base-Backbone interact. energy: -0.474 local terms energy: -157.852589 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -43.629 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -384.682761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.682761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.848954 (E_RNA) where: Base-Base interactions energy: -272.361 where: short stacking energy: -119.850 Base-Backbone interact. energy: 1.900 local terms energy: -115.387959 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -28.194 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -387.903000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.903000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.749029 (E_RNA) where: Base-Base interactions energy: -255.166 where: short stacking energy: -108.345 Base-Backbone interact. energy: -0.507 local terms energy: -133.076824 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -27.354 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: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -392.738464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.738464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.913654 (E_RNA) where: Base-Base interactions energy: -272.834 where: short stacking energy: -120.239 Base-Backbone interact. energy: -0.231 local terms energy: -121.848885 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 2.175 (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: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -539.342949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.342949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.737260 (E_RNA) where: Base-Base interactions energy: -376.138 where: short stacking energy: -157.868 Base-Backbone interact. energy: -0.746 local terms energy: -166.853912 where: bonds (distance) C4'-P energy: -32.738 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 4.394 (S_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: 36 Temperature: 0.950000 Total energy: -530.030240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.030240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.380255 (E_RNA) where: Base-Base interactions energy: -376.118 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.298 local terms energy: -160.964324 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 7.350 (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: 36 Temperature: 1.000000 Total energy: -521.687615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.687615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.808655 (E_RNA) where: Base-Base interactions energy: -362.414 where: short stacking energy: -154.977 Base-Backbone interact. energy: -0.110 local terms energy: -163.284549 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -38.107 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -487.269064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.269064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.358715 (E_RNA) where: Base-Base interactions energy: -342.543 where: short stacking energy: -143.657 Base-Backbone interact. energy: -0.544 local terms energy: -150.272399 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -23.350 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 6.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -473.374021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.374021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.715064 (E_RNA) where: Base-Base interactions energy: -336.453 where: short stacking energy: -139.699 Base-Backbone interact. energy: -0.077 local terms energy: -143.184602 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -31.961 flat angles C4'-P-C4' energy: -31.969 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 6.341 (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: 7 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -456.393815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.393815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.599066 (E_RNA) where: Base-Base interactions energy: -322.303 where: short stacking energy: -138.511 Base-Backbone interact. energy: -1.225 local terms energy: -135.071540 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -470.035580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.035580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.391139 (E_RNA) where: Base-Base interactions energy: -327.755 where: short stacking energy: -135.456 Base-Backbone interact. energy: -0.275 local terms energy: -148.360969 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -28.107 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 6.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -389.691887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.691887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.904759 (E_RNA) where: Base-Base interactions energy: -281.490 where: short stacking energy: -109.458 Base-Backbone interact. energy: 0.309 local terms energy: -109.724070 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -22.563 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: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -388.369055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.369055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.527292 (E_RNA) where: Base-Base interactions energy: -268.553 where: short stacking energy: -124.445 Base-Backbone interact. energy: -0.543 local terms energy: -120.431324 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -364.430788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.430788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.699822 (E_RNA) where: Base-Base interactions energy: -239.549 where: short stacking energy: -94.487 Base-Backbone interact. energy: -1.739 local terms energy: -125.411436 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -25.316 Dist. restrs. and SS energy: 2.269 (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: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -550.538776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.538776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.478226 (E_RNA) where: Base-Base interactions energy: -383.840 where: short stacking energy: -158.299 Base-Backbone interact. energy: -0.163 local terms energy: -171.475244 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -36.181 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -49.352 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: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -529.221045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.221045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.006516 (E_RNA) where: Base-Base interactions energy: -380.758 where: short stacking energy: -151.931 Base-Backbone interact. energy: 0.040 local terms energy: -155.288861 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 6.785 (S_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: 37 Temperature: 1.000000 Total energy: -529.509116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.509116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.418938 (E_RNA) where: Base-Base interactions energy: -377.662 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.156 local terms energy: -156.600664 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 4.910 (S_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: 37 Temperature: 1.050000 Total energy: -502.084334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.084334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.146020 (E_RNA) where: Base-Base interactions energy: -356.419 where: short stacking energy: -152.469 Base-Backbone interact. energy: 0.179 local terms energy: -150.905799 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 5.062 (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: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -493.632296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.632296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.828491 (E_RNA) where: Base-Base interactions energy: -350.101 where: short stacking energy: -160.220 Base-Backbone interact. energy: -0.915 local terms energy: -148.812126 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 6.196 (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: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -476.148806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.148806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.247537 (E_RNA) where: Base-Base interactions energy: -343.123 where: short stacking energy: -147.974 Base-Backbone interact. energy: -0.023 local terms energy: -140.101285 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -44.101 Dist. restrs. and SS energy: 7.099 (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: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -439.631358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.631358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.852744 (E_RNA) where: Base-Base interactions energy: -304.459 where: short stacking energy: -136.812 Base-Backbone interact. energy: -0.265 local terms energy: -137.129157 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 2.221 (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: 9 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -406.486194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.486194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.327508 (E_RNA) where: Base-Base interactions energy: -274.833 where: short stacking energy: -127.393 Base-Backbone interact. energy: -1.411 local terms energy: -134.083424 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -32.001 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -381.519095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.519095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.807516 (E_RNA) where: Base-Base interactions energy: -266.879 where: short stacking energy: -105.324 Base-Backbone interact. energy: 0.865 local terms energy: -117.793380 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -26.454 Dist. restrs. and SS energy: 2.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -380.128536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.128536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.556410 (E_RNA) where: Base-Base interactions energy: -271.792 where: short stacking energy: -115.471 Base-Backbone interact. energy: -0.127 local terms energy: -110.637485 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 2.428 (S_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: 38 Temperature: 0.900000 Total energy: -549.195390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.195390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.710611 (E_RNA) where: Base-Base interactions energy: -389.446 where: short stacking energy: -167.703 Base-Backbone interact. energy: -0.094 local terms energy: -166.170405 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -29.079 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 6.515 (S_DIST_RNA) chem. 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: -523.649133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.649133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.776831 (E_RNA) where: Base-Base interactions energy: -358.391 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.683 local terms energy: -170.703037 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 6.128 (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: 38 Temperature: 1.000000 Total energy: -513.380440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.380440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.856781 (E_RNA) where: Base-Base interactions energy: -352.020 where: short stacking energy: -155.222 Base-Backbone interact. energy: -0.002 local terms energy: -164.834894 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 3.476 (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: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -481.375747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.375747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.568118 (E_RNA) where: Base-Base interactions energy: -333.331 where: short stacking energy: -143.949 Base-Backbone interact. energy: -0.018 local terms energy: -155.219018 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 7.192 (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: 3 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -466.583253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.583253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.101545 (E_RNA) where: Base-Base interactions energy: -332.649 where: short stacking energy: -131.942 Base-Backbone interact. energy: 0.041 local terms energy: -138.493654 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 4.518 (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: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -455.103369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.103369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.314946 (E_RNA) where: Base-Base interactions energy: -335.689 where: short stacking energy: -132.952 Base-Backbone interact. energy: -0.042 local terms energy: -126.583353 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -15.105 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 7.212 (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: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -403.774841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.774841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.157678 (E_RNA) where: Base-Base interactions energy: -271.208 where: short stacking energy: -117.019 Base-Backbone interact. energy: -0.531 local terms energy: -133.419297 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -34.205 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: 1.383 (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: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -444.979053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.979053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.212490 (E_RNA) where: Base-Base interactions energy: -307.288 where: short stacking energy: -133.614 Base-Backbone interact. energy: -0.259 local terms energy: -138.665416 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -369.615105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.615105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.258102 (E_RNA) where: Base-Base interactions energy: -249.542 where: short stacking energy: -115.346 Base-Backbone interact. energy: -0.186 local terms energy: -122.530323 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 2.643 (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: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -376.095091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.095091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.863065 (E_RNA) where: Base-Base interactions energy: -265.321 where: short stacking energy: -107.669 Base-Backbone interact. energy: -0.193 local terms energy: -111.349400 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -27.489 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: 1, replica: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -534.642111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.642111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.708968 (E_RNA) where: Base-Base interactions energy: -386.224 where: short stacking energy: -162.068 Base-Backbone interact. energy: -0.438 local terms energy: -155.047046 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -41.856 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -516.909706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.909706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.921342 (E_RNA) where: Base-Base interactions energy: -354.307 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.133 local terms energy: -167.481308 where: bonds (distance) C4'-P energy: -33.071 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -45.472 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -512.595527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.595527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.295280 (E_RNA) where: Base-Base interactions energy: -352.301 where: short stacking energy: -153.236 Base-Backbone interact. energy: -0.759 local terms energy: -166.235712 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 6.700 (S_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: 39 Temperature: 1.050000 Total energy: -504.062693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.062693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.286096 (E_RNA) where: Base-Base interactions energy: -351.860 where: short stacking energy: -140.507 Base-Backbone interact. energy: -1.060 local terms energy: -159.365494 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 8.223 (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: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -468.629591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.629591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.526943 (E_RNA) where: Base-Base interactions energy: -330.844 where: short stacking energy: -136.571 Base-Backbone interact. energy: -0.181 local terms energy: -143.501692 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -39.844 Dist. restrs. and SS energy: 5.897 (S_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: 39 Temperature: 1.150000 Total energy: -466.426134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.426134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.275868 (E_RNA) where: Base-Base interactions energy: -327.599 where: short stacking energy: -143.923 Base-Backbone interact. energy: -0.525 local terms energy: -145.152584 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -43.094 Dist. restrs. and SS energy: 6.850 (S_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: 39 Temperature: 1.200000 Total energy: -411.919005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.919005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.235559 (E_RNA) where: Base-Base interactions energy: -279.906 where: short stacking energy: -115.517 Base-Backbone interact. energy: -0.389 local terms energy: -141.941355 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 10.317 (S_DIST_RNA) chem. 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: -377.481093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.481093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.137807 (E_RNA) where: Base-Base interactions energy: -266.952 where: short stacking energy: -104.043 Base-Backbone interact. energy: -0.195 local terms energy: -112.990334 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -23.256 Dist. restrs. and SS energy: 2.657 (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: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -349.193325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.193325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.687719 (E_RNA) where: Base-Base interactions energy: -248.759 where: short stacking energy: -104.437 Base-Backbone interact. energy: -0.418 local terms energy: -104.510435 where: bonds (distance) C4'-P energy: -28.845 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -12.199 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 4.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -396.685337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.685337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.812951 (E_RNA) where: Base-Base interactions energy: -276.574 where: short stacking energy: -125.674 Base-Backbone interact. energy: -0.912 local terms energy: -125.327179 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -539.917930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.917930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.916402 (E_RNA) where: Base-Base interactions energy: -380.480 where: short stacking energy: -162.518 Base-Backbone interact. energy: -0.091 local terms energy: -165.345647 where: bonds (distance) C4'-P energy: -32.096 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -27.236 tors. eta vs tors. theta energy: -45.622 Dist. restrs. and SS energy: 5.998 (S_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: 40 Temperature: 0.950000 Total energy: -528.752855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.752855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.429111 (E_RNA) where: Base-Base interactions energy: -376.280 where: short stacking energy: -156.552 Base-Backbone interact. energy: -1.052 local terms energy: -157.096662 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -44.305 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -524.002873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.002873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.115164 (E_RNA) where: Base-Base interactions energy: -383.722 where: short stacking energy: -162.429 Base-Backbone interact. energy: 1.085 local terms energy: -147.477770 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -44.673 Dist. restrs. and SS energy: 6.112 (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: 40 Temperature: 1.050000 Total energy: -515.753891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.753891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.051910 (E_RNA) where: Base-Base interactions energy: -366.251 where: short stacking energy: -153.591 Base-Backbone interact. energy: -0.205 local terms energy: -154.595614 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -20.668 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 5.298 (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: 40 Temperature: 1.100000 Total energy: -482.521977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.521977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.015062 (E_RNA) where: Base-Base interactions energy: -334.904 where: short stacking energy: -146.046 Base-Backbone interact. energy: -0.125 local terms energy: -153.986682 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -471.553742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.553742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.207091 (E_RNA) where: Base-Base interactions energy: -331.607 where: short stacking energy: -144.390 Base-Backbone interact. energy: -0.115 local terms energy: -145.485187 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 5.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -415.280873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.280873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.000665 (E_RNA) where: Base-Base interactions energy: -280.568 where: short stacking energy: -115.740 Base-Backbone interact. energy: -0.588 local terms energy: -136.845077 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -25.167 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -378.324382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.324382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.568484 (E_RNA) where: Base-Base interactions energy: -253.417 where: short stacking energy: -103.239 Base-Backbone interact. energy: -0.968 local terms energy: -127.183553 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -392.416453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.416453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.985901 (E_RNA) where: Base-Base interactions energy: -276.364 where: short stacking energy: -117.205 Base-Backbone interact. energy: 0.003 local terms energy: -118.625062 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -346.074574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.074574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.780741 (E_RNA) where: Base-Base interactions energy: -246.223 where: short stacking energy: -103.384 Base-Backbone interact. energy: 1.414 local terms energy: -105.972370 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -18.058 Dist. restrs. and SS energy: 4.706 (S_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: 41 Temperature: 0.900000 Total energy: -545.644507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.644507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.198110 (E_RNA) where: Base-Base interactions energy: -393.169 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.692 local terms energy: -158.336823 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 6.554 (S_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: 41 Temperature: 0.950000 Total energy: -525.450114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.450114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.666093 (E_RNA) where: Base-Base interactions energy: -369.394 where: short stacking energy: -147.929 Base-Backbone interact. energy: -0.429 local terms energy: -161.842457 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 6.216 (S_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: 41 Temperature: 1.000000 Total energy: -517.983878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.983878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.046766 (E_RNA) where: Base-Base interactions energy: -363.896 where: short stacking energy: -149.684 Base-Backbone interact. energy: -0.396 local terms energy: -158.754227 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -514.109689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.109689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.448837 (E_RNA) where: Base-Base interactions energy: -368.358 where: short stacking energy: -150.017 Base-Backbone interact. energy: 0.030 local terms energy: -152.120949 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -49.575 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -485.167470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.167470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.657963 (E_RNA) where: Base-Base interactions energy: -340.618 where: short stacking energy: -123.129 Base-Backbone interact. energy: -0.659 local terms energy: -148.380601 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 4.490 (S_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: 41 Temperature: 1.150000 Total energy: -477.277675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.277675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.174627 (E_RNA) where: Base-Base interactions energy: -343.519 where: short stacking energy: -153.738 Base-Backbone interact. energy: 0.725 local terms energy: -140.381195 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: 5.897 (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: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -416.859919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.859919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.403839 (E_RNA) where: Base-Base interactions energy: -282.051 where: short stacking energy: -120.592 Base-Backbone interact. energy: -0.281 local terms energy: -139.072243 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 4.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -388.180951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.180951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.699373 (E_RNA) where: Base-Base interactions energy: -285.918 where: short stacking energy: -118.955 Base-Backbone interact. energy: -0.324 local terms energy: -106.457357 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: 4.518 (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: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -381.270853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.270853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.617852 (E_RNA) where: Base-Base interactions energy: -258.121 where: short stacking energy: -107.753 Base-Backbone interact. energy: -0.964 local terms energy: -124.532552 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -36.332 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -20.571 Dist. restrs. and SS energy: 2.347 (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: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -358.340486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.340486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.879422 (E_RNA) where: Base-Base interactions energy: -252.802 where: short stacking energy: -89.706 Base-Backbone interact. energy: -1.734 local terms energy: -106.343622 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -20.905 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -546.017699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.017699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.926213 (E_RNA) where: Base-Base interactions energy: -387.926 where: short stacking energy: -153.076 Base-Backbone interact. energy: -0.498 local terms energy: -162.501616 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -46.695 Dist. restrs. and SS energy: 4.909 (S_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: 42 Temperature: 0.950000 Total energy: -526.597780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.597780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.761249 (E_RNA) where: Base-Base interactions energy: -379.066 where: short stacking energy: -160.721 Base-Backbone interact. energy: -0.138 local terms energy: -153.557148 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 6.163 (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: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -532.268923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.268923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.927619 (E_RNA) where: Base-Base interactions energy: -380.476 where: short stacking energy: -168.359 Base-Backbone interact. energy: -0.379 local terms energy: -157.072674 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 5.659 (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: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -518.319503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.319503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.830652 (E_RNA) where: Base-Base interactions energy: -369.481 where: short stacking energy: -153.122 Base-Backbone interact. energy: 1.121 local terms energy: -157.470212 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 7.511 (S_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: 42 Temperature: 1.100000 Total energy: -480.685386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.685386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.678696 (E_RNA) where: Base-Base interactions energy: -348.173 where: short stacking energy: -141.956 Base-Backbone interact. energy: -0.454 local terms energy: -137.052138 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 4.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -461.384082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.384082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.193679 (E_RNA) where: Base-Base interactions energy: -319.327 where: short stacking energy: -123.598 Base-Backbone interact. energy: 0.513 local terms energy: -149.379880 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 6.810 (S_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: 42 Temperature: 1.200000 Total energy: -466.349050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.349050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.422215 (E_RNA) where: Base-Base interactions energy: -331.579 where: short stacking energy: -142.162 Base-Backbone interact. energy: -0.388 local terms energy: -136.455848 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -388.171433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.171433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.526140 (E_RNA) where: Base-Base interactions energy: -267.271 where: short stacking energy: -113.805 Base-Backbone interact. energy: -0.679 local terms energy: -122.576481 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 2.355 (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: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -374.800739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.800739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.848283 (E_RNA) where: Base-Base interactions energy: -250.862 where: short stacking energy: -102.410 Base-Backbone interact. energy: -0.487 local terms energy: -125.499683 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -24.387 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -357.971365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.971365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.491945 (E_RNA) where: Base-Base interactions energy: -232.500 where: short stacking energy: -93.177 Base-Backbone interact. energy: 0.755 local terms energy: -129.746464 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: 3.521 (S_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: -537.114370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.114370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.732844 (E_RNA) where: Base-Base interactions energy: -390.901 where: short stacking energy: -161.563 Base-Backbone interact. energy: -1.759 local terms energy: -151.073215 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 6.618 (S_DIST_RNA) chem. 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: -533.665249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.665249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.943375 (E_RNA) where: Base-Base interactions energy: -380.151 where: short stacking energy: -158.331 Base-Backbone interact. energy: -0.672 local terms energy: -159.120808 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: 6.278 (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: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -523.433114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.433114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.339988 (E_RNA) where: Base-Base interactions energy: -365.342 where: short stacking energy: -144.582 Base-Backbone interact. energy: -0.343 local terms energy: -162.655105 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -35.423 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -45.787 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -515.050818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.050818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.920739 (E_RNA) where: Base-Base interactions energy: -367.917 where: short stacking energy: -151.142 Base-Backbone interact. energy: -0.213 local terms energy: -155.791473 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: 8.870 (S_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: 43 Temperature: 1.100000 Total energy: -480.468431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.468431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.171536 (E_RNA) where: Base-Base interactions energy: -337.214 where: short stacking energy: -135.673 Base-Backbone interact. energy: -0.388 local terms energy: -147.570214 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 4.703 (S_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: 43 Temperature: 1.150000 Total energy: -455.363855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.363855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.797909 (E_RNA) where: Base-Base interactions energy: -315.361 where: short stacking energy: -132.943 Base-Backbone interact. energy: -0.071 local terms energy: -141.366006 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -40.097 Dist. restrs. and SS energy: 1.434 (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: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -447.702777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.702777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.987916 (E_RNA) where: Base-Base interactions energy: -312.014 where: short stacking energy: -134.022 Base-Backbone interact. energy: -0.165 local terms energy: -141.809677 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -33.639 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 6.285 (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: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -357.972446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.972446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.411393 (E_RNA) where: Base-Base interactions energy: -247.709 where: short stacking energy: -97.654 Base-Backbone interact. energy: 0.318 local terms energy: -112.019926 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -4.433 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -377.369467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.369467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.703326 (E_RNA) where: Base-Base interactions energy: -256.993 where: short stacking energy: -104.164 Base-Backbone interact. energy: 0.060 local terms energy: -121.770181 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -348.343769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.343769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.453515 (E_RNA) where: Base-Base interactions energy: -231.954 where: short stacking energy: -96.349 Base-Backbone interact. energy: -0.333 local terms energy: -123.166392 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -22.998 Dist. restrs. and SS energy: 7.110 (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: 44 Temperature: 0.900000 Total energy: -552.229838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.229838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.415883 (E_RNA) where: Base-Base interactions energy: -391.043 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.254 local terms energy: -166.118686 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -45.554 Dist. restrs. and SS energy: 5.186 (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: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -520.826514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.826514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.837665 (E_RNA) where: Base-Base interactions energy: -367.183 where: short stacking energy: -142.328 Base-Backbone interact. energy: -0.218 local terms energy: -157.436418 where: bonds (distance) C4'-P energy: -32.403 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -17.206 tors. eta vs tors. theta energy: -43.587 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -521.999979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.999979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.387790 (E_RNA) where: Base-Base interactions energy: -365.942 where: short stacking energy: -154.003 Base-Backbone interact. energy: -0.755 local terms energy: -162.690278 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 7.388 (S_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: 44 Temperature: 1.050000 Total energy: -517.197638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.197638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.158723 (E_RNA) where: Base-Base interactions energy: -376.434 where: short stacking energy: -145.607 Base-Backbone interact. energy: -0.319 local terms energy: -146.405937 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -30.813 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -43.178 Dist. restrs. and SS energy: 5.961 (S_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: 44 Temperature: 1.100000 Total energy: -476.457607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.457607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.696780 (E_RNA) where: Base-Base interactions energy: -329.604 where: short stacking energy: -141.196 Base-Backbone interact. energy: -0.889 local terms energy: -147.203500 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -476.739568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.739568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.374791 (E_RNA) where: Base-Base interactions energy: -351.008 where: short stacking energy: -131.481 Base-Backbone interact. energy: -0.613 local terms energy: -133.753345 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 8.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -474.807416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.807416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.098153 (E_RNA) where: Base-Base interactions energy: -325.540 where: short stacking energy: -138.711 Base-Backbone interact. energy: -0.024 local terms energy: -155.534043 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -45.567 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -378.024796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.024796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.856405 (E_RNA) where: Base-Base interactions energy: -262.697 where: short stacking energy: -107.899 Base-Backbone interact. energy: -0.103 local terms energy: -121.056385 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 5.832 (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: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -369.107384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.107384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.388966 (E_RNA) where: Base-Base interactions energy: -250.058 where: short stacking energy: -106.339 Base-Backbone interact. energy: -0.325 local terms energy: -123.006148 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -27.672 Dist. restrs. and SS energy: 4.282 (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: 44 Temperature: 1.350000 Total energy: -356.502711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.502711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.904931 (E_RNA) where: Base-Base interactions energy: -248.449 where: short stacking energy: -98.789 Base-Backbone interact. energy: -0.316 local terms energy: -112.139758 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -33.775 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -540.450830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.450830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.904911 (E_RNA) where: Base-Base interactions energy: -384.063 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.752 local terms energy: -162.089940 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 6.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -521.923688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.923688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.193732 (E_RNA) where: Base-Base interactions energy: -368.600 where: short stacking energy: -157.780 Base-Backbone interact. energy: -0.023 local terms energy: -159.571163 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 6.270 (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: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -520.229314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.229314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.984393 (E_RNA) where: Base-Base interactions energy: -367.153 where: short stacking energy: -157.584 Base-Backbone interact. energy: -0.682 local terms energy: -157.149685 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -45.960 Dist. restrs. and SS energy: 4.755 (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: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -509.712134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.712134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.845759 (E_RNA) where: Base-Base interactions energy: -362.483 where: short stacking energy: -150.858 Base-Backbone interact. energy: 1.213 local terms energy: -153.576255 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -463.631259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.631259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.632297 (E_RNA) where: Base-Base interactions energy: -330.080 where: short stacking energy: -137.902 Base-Backbone interact. energy: -0.976 local terms energy: -133.576315 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -472.375790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.375790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.613733 (E_RNA) where: Base-Base interactions energy: -343.773 where: short stacking energy: -145.089 Base-Backbone interact. energy: -0.077 local terms energy: -139.762864 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 11.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -458.548166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.548166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.794625 (E_RNA) where: Base-Base interactions energy: -327.932 where: short stacking energy: -131.123 Base-Backbone interact. energy: 0.633 local terms energy: -136.496532 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 5.246 (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: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -396.769410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.769410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.347721 (E_RNA) where: Base-Base interactions energy: -283.394 where: short stacking energy: -115.761 Base-Backbone interact. energy: 0.672 local terms energy: -119.625733 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -30.645 Dist. restrs. and SS energy: 5.578 (S_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: 45 Temperature: 1.300000 Total energy: -350.461752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.461752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.717124 (E_RNA) where: Base-Base interactions energy: -249.983 where: short stacking energy: -98.747 Base-Backbone interact. energy: -0.709 local terms energy: -102.025508 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -16.763 Dist. restrs. and SS energy: 2.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -375.444638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.444638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.873883 (E_RNA) where: Base-Base interactions energy: -268.839 where: short stacking energy: -107.257 Base-Backbone interact. energy: -0.666 local terms energy: -107.368784 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -516.075024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.075024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.207455 (E_RNA) where: Base-Base interactions energy: -356.246 where: short stacking energy: -153.918 Base-Backbone interact. energy: -0.131 local terms energy: -163.830509 where: bonds (distance) C4'-P energy: -31.955 bonds (distance) P-C4' energy: -35.436 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: 4.132 (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: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -528.250176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.250176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.063377 (E_RNA) where: Base-Base interactions energy: -370.355 where: short stacking energy: -152.800 Base-Backbone interact. energy: -1.404 local terms energy: -162.304424 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -33.164 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 5.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -526.858016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.858016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.410124 (E_RNA) where: Base-Base interactions energy: -382.661 where: short stacking energy: -159.123 Base-Backbone interact. energy: -0.219 local terms energy: -149.530424 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 5.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -484.571880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.571880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.508693 (E_RNA) where: Base-Base interactions energy: -340.404 where: short stacking energy: -140.870 Base-Backbone interact. energy: -0.752 local terms energy: -148.352794 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 4.937 (S_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: -467.652426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.652426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.601655 (E_RNA) where: Base-Base interactions energy: -334.256 where: short stacking energy: -137.091 Base-Backbone interact. energy: -0.810 local terms energy: -137.536030 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -39.239 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -452.438620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.438620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.367737 (E_RNA) where: Base-Base interactions energy: -315.704 where: short stacking energy: -129.624 Base-Backbone interact. energy: -1.319 local terms energy: -136.345209 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.929 (S_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: 46 Temperature: 1.200000 Total energy: -390.044257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.044257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.787704 (E_RNA) where: Base-Base interactions energy: -266.838 where: short stacking energy: -100.123 Base-Backbone interact. energy: 1.186 local terms energy: -129.135668 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -25.410 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -420.116677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.116677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.223001 (E_RNA) where: Base-Base interactions energy: -294.282 where: short stacking energy: -125.025 Base-Backbone interact. energy: -0.019 local terms energy: -132.921987 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -32.917 Dist. restrs. and SS energy: 7.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -378.562226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.562226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.597516 (E_RNA) where: Base-Base interactions energy: -255.092 where: short stacking energy: -114.588 Base-Backbone interact. energy: -1.734 local terms energy: -125.771315 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -29.564 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -346.216746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.216746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.196415 (E_RNA) where: Base-Base interactions energy: -249.932 where: short stacking energy: -95.695 Base-Backbone interact. energy: -0.367 local terms energy: -100.897417 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -15.355 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -532.726084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.726084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.866834 (E_RNA) where: Base-Base interactions energy: -373.600 where: short stacking energy: -155.291 Base-Backbone interact. energy: -1.754 local terms energy: -163.512267 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 6.141 (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: 47 Temperature: 0.950000 Total energy: -530.096864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.096864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.964404 (E_RNA) where: Base-Base interactions energy: -370.298 where: short stacking energy: -160.047 Base-Backbone interact. energy: -0.607 local terms energy: -164.058820 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -27.247 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -524.337089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.337089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.670638 (E_RNA) where: Base-Base interactions energy: -372.021 where: short stacking energy: -151.847 Base-Backbone interact. energy: -0.520 local terms energy: -156.129138 where: bonds (distance) C4'-P energy: -32.838 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -40.906 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -507.405231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.405231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.628830 (E_RNA) where: Base-Base interactions energy: -359.474 where: short stacking energy: -148.893 Base-Backbone interact. energy: -0.217 local terms energy: -152.938361 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -29.010 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -45.627 Dist. restrs. and SS energy: 5.224 (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: 10 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -475.566459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.566459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.987000 (E_RNA) where: Base-Base interactions energy: -339.013 where: short stacking energy: -143.068 Base-Backbone interact. energy: 2.573 local terms energy: -142.547263 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -25.330 tors. eta vs tors. theta energy: -43.392 Dist. restrs. and SS energy: 3.421 (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: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -460.110281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.110281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.110136 (E_RNA) where: Base-Base interactions energy: -314.408 where: short stacking energy: -145.405 Base-Backbone interact. energy: -0.074 local terms energy: -147.628558 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 2.000 (S_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: 47 Temperature: 1.200000 Total energy: -377.813366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.813366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.102502 (E_RNA) where: Base-Base interactions energy: -258.540 where: short stacking energy: -113.397 Base-Backbone interact. energy: -0.811 local terms energy: -124.751696 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -20.258 Dist. restrs. and SS energy: 6.289 (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: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -425.964702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.964702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.607550 (E_RNA) where: Base-Base interactions energy: -299.680 where: short stacking energy: -136.557 Base-Backbone interact. energy: -0.533 local terms energy: -132.395369 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 6.643 (S_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: 47 Temperature: 1.300000 Total energy: -381.147503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.147503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.993164 (E_RNA) where: Base-Base interactions energy: -255.740 where: short stacking energy: -109.069 Base-Backbone interact. energy: -0.640 local terms energy: -129.613332 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -30.639 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 4.846 (S_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: 47 Temperature: 1.350000 Total energy: -353.755416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.755416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.961087 (E_RNA) where: Base-Base interactions energy: -259.370 where: short stacking energy: -104.927 Base-Backbone interact. energy: -0.594 local terms energy: -96.997344 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -17.483 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -534.648565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.648565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.439569 (E_RNA) where: Base-Base interactions energy: -379.762 where: short stacking energy: -161.223 Base-Backbone interact. energy: -0.192 local terms energy: -161.485730 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -27.537 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -537.066464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.066464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.000622 (E_RNA) where: Base-Base interactions energy: -378.261 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.051 local terms energy: -165.688658 where: bonds (distance) C4'-P energy: -32.970 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 6.934 (S_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: 48 Temperature: 1.000000 Total energy: -505.945864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.945864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.578087 (E_RNA) where: Base-Base interactions energy: -369.856 where: short stacking energy: -155.623 Base-Backbone interact. energy: 1.309 local terms energy: -141.031700 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 3.632 (S_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: 48 Temperature: 1.050000 Total energy: -503.151823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.151823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.579026 (E_RNA) where: Base-Base interactions energy: -355.942 where: short stacking energy: -150.011 Base-Backbone interact. energy: -0.200 local terms energy: -153.437421 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 6.427 (S_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: -472.898672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.898672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.684597 (E_RNA) where: Base-Base interactions energy: -334.287 where: short stacking energy: -136.536 Base-Backbone interact. energy: -0.102 local terms energy: -142.296129 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -36.440 Dist. restrs. and SS energy: 3.786 (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: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -432.562161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.562161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.048747 (E_RNA) where: Base-Base interactions energy: -295.932 where: short stacking energy: -126.500 Base-Backbone interact. energy: 0.211 local terms energy: -138.327412 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -449.563071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.563071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.298121 (E_RNA) where: Base-Base interactions energy: -317.158 where: short stacking energy: -133.575 Base-Backbone interact. energy: -0.352 local terms energy: -137.788202 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 5.735 (S_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: 48 Temperature: 1.250000 Total energy: -362.058431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.058431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.535872 (E_RNA) where: Base-Base interactions energy: -251.503 where: short stacking energy: -96.852 Base-Backbone interact. energy: -0.617 local terms energy: -112.415716 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -34.076 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 2.477 (S_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: 48 Temperature: 1.300000 Total energy: -392.185561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.185561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.373822 (E_RNA) where: Base-Base interactions energy: -272.175 where: short stacking energy: -110.247 Base-Backbone interact. energy: -1.323 local terms energy: -124.875831 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -32.410 Dist. restrs. and SS energy: 6.188 (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: 48 Temperature: 1.350000 Total energy: -360.625269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.625269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.904660 (E_RNA) where: Base-Base interactions energy: -248.770 where: short stacking energy: -94.323 Base-Backbone interact. energy: 0.098 local terms energy: -115.232103 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 3.279 (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: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -537.079538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.079538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.930980 (E_RNA) where: Base-Base interactions energy: -385.031 where: short stacking energy: -160.329 Base-Backbone interact. energy: 0.209 local terms energy: -159.109175 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -26.443 tors. eta vs tors. theta energy: -46.993 Dist. restrs. and SS energy: 6.851 (S_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: 49 Temperature: 0.950000 Total energy: -516.461091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.461091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.617335 (E_RNA) where: Base-Base interactions energy: -370.014 where: short stacking energy: -152.488 Base-Backbone interact. energy: -1.817 local terms energy: -151.786449 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -41.735 Dist. restrs. and SS energy: 7.156 (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: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -507.667361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.667361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.287866 (E_RNA) where: Base-Base interactions energy: -366.631 where: short stacking energy: -164.360 Base-Backbone interact. energy: -0.107 local terms energy: -146.549957 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 5.621 (S_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: -484.491772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.491772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.261829 (E_RNA) where: Base-Base interactions energy: -333.998 where: short stacking energy: -141.567 Base-Backbone interact. energy: -0.424 local terms energy: -156.840624 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: 6.770 (S_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: 49 Temperature: 1.100000 Total energy: -505.973598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.973598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.587136 (E_RNA) where: Base-Base interactions energy: -353.147 where: short stacking energy: -155.160 Base-Backbone interact. energy: -0.731 local terms energy: -156.709658 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -46.448 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -456.100085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.100085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.538549 (E_RNA) where: Base-Base interactions energy: -324.662 where: short stacking energy: -135.839 Base-Backbone interact. energy: 1.356 local terms energy: -140.232371 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -29.087 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -42.704 Dist. restrs. and SS energy: 7.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -442.579369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.579369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.781012 (E_RNA) where: Base-Base interactions energy: -306.651 where: short stacking energy: -122.969 Base-Backbone interact. energy: -0.483 local terms energy: -139.647088 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -418.506018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.506018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.365503 (E_RNA) where: Base-Base interactions energy: -304.103 where: short stacking energy: -121.560 Base-Backbone interact. energy: -0.287 local terms energy: -116.975611 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -28.973 Dist. restrs. and SS energy: 2.859 (S_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: 49 Temperature: 1.300000 Total energy: -357.739326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.739326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.508476 (E_RNA) where: Base-Base interactions energy: -234.384 where: short stacking energy: -88.318 Base-Backbone interact. energy: -1.401 local terms energy: -124.723805 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -16.637 Dist. restrs. and SS energy: 2.769 (S_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: 49 Temperature: 1.350000 Total energy: -344.885785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.885785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.175069 (E_RNA) where: Base-Base interactions energy: -239.493 where: short stacking energy: -101.488 Base-Backbone interact. energy: -1.142 local terms energy: -109.540375 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -19.761 Dist. restrs. and SS energy: 5.289 (S_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: -546.584908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.584908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.615903 (E_RNA) where: Base-Base interactions energy: -389.638 where: short stacking energy: -171.874 Base-Backbone interact. energy: -0.308 local terms energy: -162.669812 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -36.016 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 6.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -516.681963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.681963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.142549 (E_RNA) where: Base-Base interactions energy: -364.735 where: short stacking energy: -143.630 Base-Backbone interact. energy: -0.164 local terms energy: -157.243721 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -43.399 Dist. restrs. and SS energy: 5.461 (S_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: -516.826626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.826626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.740796 (E_RNA) where: Base-Base interactions energy: -369.313 where: short stacking energy: -155.670 Base-Backbone interact. energy: -0.100 local terms energy: -157.328024 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -42.933 Dist. restrs. and SS energy: 9.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -478.723542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.723542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.121521 (E_RNA) where: Base-Base interactions energy: -321.556 where: short stacking energy: -134.184 Base-Backbone interact. energy: -0.262 local terms energy: -158.303642 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -44.439 Dist. restrs. and SS energy: 1.398 (S_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: 50 Temperature: 1.100000 Total energy: -497.890894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.890894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.402338 (E_RNA) where: Base-Base interactions energy: -351.275 where: short stacking energy: -153.650 Base-Backbone interact. energy: -0.112 local terms energy: -150.015444 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -492.349797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.349797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.844298 (E_RNA) where: Base-Base interactions energy: -355.828 where: short stacking energy: -148.614 Base-Backbone interact. energy: -0.247 local terms energy: -142.768864 where: bonds (distance) C4'-P energy: -35.038 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -444.763078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.763078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.636514 (E_RNA) where: Base-Base interactions energy: -323.916 where: short stacking energy: -137.951 Base-Backbone interact. energy: -0.709 local terms energy: -126.011484 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: 5.873 (S_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: 50 Temperature: 1.250000 Total energy: -364.746957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.746957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.006778 (E_RNA) where: Base-Base interactions energy: -252.959 where: short stacking energy: -99.151 Base-Backbone interact. energy: -1.125 local terms energy: -113.923012 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -20.633 Dist. restrs. and SS energy: 3.260 (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: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -372.701916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.701916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.418554 (E_RNA) where: Base-Base interactions energy: -248.584 where: short stacking energy: -115.281 Base-Backbone interact. energy: -1.213 local terms energy: -126.621520 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -31.800 Dist. restrs. and SS energy: 3.717 (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: 7 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -333.210309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.210309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.164500 (E_RNA) where: Base-Base interactions energy: -237.145 where: short stacking energy: -100.227 Base-Backbone interact. energy: -1.136 local terms energy: -100.883692 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 5.954 (S_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: -534.116379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.116379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.042505 (E_RNA) where: Base-Base interactions energy: -381.752 where: short stacking energy: -152.102 Base-Backbone interact. energy: -0.480 local terms energy: -157.810903 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -32.135 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 5.926 (S_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: 51 Temperature: 0.950000 Total energy: -508.767775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.767775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.138539 (E_RNA) where: Base-Base interactions energy: -346.797 where: short stacking energy: -145.837 Base-Backbone interact. energy: -0.182 local terms energy: -166.159413 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -33.281 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 4.371 (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: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -511.620643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.620643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.950275 (E_RNA) where: Base-Base interactions energy: -357.809 where: short stacking energy: -161.013 Base-Backbone interact. energy: 2.044 local terms energy: -162.184976 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 6.330 (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: 51 Temperature: 1.050000 Total energy: -511.048983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.048983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.924395 (E_RNA) where: Base-Base interactions energy: -358.169 where: short stacking energy: -146.052 Base-Backbone interact. energy: -0.118 local terms energy: -156.637854 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -42.240 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -469.632719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.632719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.949021 (E_RNA) where: Base-Base interactions energy: -320.837 where: short stacking energy: -142.717 Base-Backbone interact. energy: -0.023 local terms energy: -157.089108 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 8.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -465.622750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.622750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.014033 (E_RNA) where: Base-Base interactions energy: -318.525 where: short stacking energy: -139.013 Base-Backbone interact. energy: 0.643 local terms energy: -154.132271 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -34.678 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -42.183 Dist. restrs. and SS energy: 6.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -475.255140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.255140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.771761 (E_RNA) where: Base-Base interactions energy: -324.840 where: short stacking energy: -139.917 Base-Backbone interact. energy: 0.874 local terms energy: -155.805066 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 4.517 (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: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -398.443015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.443015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.531418 (E_RNA) where: Base-Base interactions energy: -278.283 where: short stacking energy: -108.592 Base-Backbone interact. energy: -0.316 local terms energy: -120.932447 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -23.283 Dist. restrs. and SS energy: 1.088 (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: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -350.657159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.657159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.908233 (E_RNA) where: Base-Base interactions energy: -245.814 where: short stacking energy: -99.875 Base-Backbone interact. energy: -0.651 local terms energy: -106.442829 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -18.648 Dist. restrs. and SS energy: 2.251 (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: 51 Temperature: 1.350000 Total energy: -353.191310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.191310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.439448 (E_RNA) where: Base-Base interactions energy: -256.736 where: short stacking energy: -100.463 Base-Backbone interact. energy: 0.091 local terms energy: -97.794593 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -541.498710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.498710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.287183 (E_RNA) where: Base-Base interactions energy: -396.133 where: short stacking energy: -160.051 Base-Backbone interact. energy: -0.607 local terms energy: -150.547009 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -29.774 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -43.863 Dist. restrs. and SS energy: 5.788 (S_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: 52 Temperature: 0.950000 Total energy: -519.153746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.153746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.342170 (E_RNA) where: Base-Base interactions energy: -372.070 where: short stacking energy: -151.500 Base-Backbone interact. energy: -1.022 local terms energy: -153.250812 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 7.188 (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: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -518.130678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.130678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.746435 (E_RNA) where: Base-Base interactions energy: -359.015 where: short stacking energy: -162.507 Base-Backbone interact. energy: -0.122 local terms energy: -165.609057 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -484.539937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.539937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.243770 (E_RNA) where: Base-Base interactions energy: -350.841 where: short stacking energy: -149.030 Base-Backbone interact. energy: -0.772 local terms energy: -141.631403 where: bonds (distance) C4'-P energy: -29.568 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 8.704 (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: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -488.094866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.094866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.234013 (E_RNA) where: Base-Base interactions energy: -335.409 where: short stacking energy: -137.809 Base-Backbone interact. energy: 0.852 local terms energy: -158.677456 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 5.139 (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: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -485.447937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.447937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.626045 (E_RNA) where: Base-Base interactions energy: -344.073 where: short stacking energy: -140.193 Base-Backbone interact. energy: -0.634 local terms energy: -147.918726 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -37.903 Dist. restrs. and SS energy: 7.178 (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: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -412.452256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.452256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.861967 (E_RNA) where: Base-Base interactions energy: -282.470 where: short stacking energy: -116.628 Base-Backbone interact. energy: -2.351 local terms energy: -130.041279 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -25.347 tors. eta vs tors. theta energy: -27.993 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -456.497126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.497126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.571686 (E_RNA) where: Base-Base interactions energy: -323.432 where: short stacking energy: -142.502 Base-Backbone interact. energy: -0.708 local terms energy: -139.431326 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 7.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -359.096296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.096296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.736230 (E_RNA) where: Base-Base interactions energy: -256.600 where: short stacking energy: -95.078 Base-Backbone interact. energy: -0.342 local terms energy: -105.794249 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -14.073 Dist. restrs. and SS energy: 3.640 (S_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: 52 Temperature: 1.350000 Total energy: -370.522189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.522189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.822853 (E_RNA) where: Base-Base interactions energy: -249.405 where: short stacking energy: -102.305 Base-Backbone interact. energy: -0.078 local terms energy: -127.340122 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -545.130720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.130720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.942146 (E_RNA) where: Base-Base interactions energy: -389.514 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.138 local terms energy: -161.289539 where: bonds (distance) C4'-P energy: -32.036 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 5.811 (S_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: 53 Temperature: 0.950000 Total energy: -527.837413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.837413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.547220 (E_RNA) where: Base-Base interactions energy: -369.081 where: short stacking energy: -157.440 Base-Backbone interact. energy: -0.808 local terms energy: -165.657508 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -34.141 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -47.594 Dist. restrs. and SS energy: 7.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -512.222299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.222299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.939856 (E_RNA) where: Base-Base interactions energy: -354.540 where: short stacking energy: -161.666 Base-Backbone interact. energy: 1.719 local terms energy: -165.118744 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 5.718 (S_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: 53 Temperature: 1.050000 Total energy: -506.330014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.330014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.137559 (E_RNA) where: Base-Base interactions energy: -347.982 where: short stacking energy: -146.624 Base-Backbone interact. energy: -0.571 local terms energy: -163.584133 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -41.474 Dist. restrs. and SS energy: 5.808 (S_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: 53 Temperature: 1.100000 Total energy: -510.736194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.736194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.727665 (E_RNA) where: Base-Base interactions energy: -360.426 where: short stacking energy: -142.749 Base-Backbone interact. energy: -0.160 local terms energy: -157.140932 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 6.991 (S_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: 53 Temperature: 1.150000 Total energy: -479.355560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.355560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.451861 (E_RNA) where: Base-Base interactions energy: -338.133 where: short stacking energy: -140.929 Base-Backbone interact. energy: -0.837 local terms energy: -147.482492 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 7.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -392.041179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.041179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.922680 (E_RNA) where: Base-Base interactions energy: -266.006 where: short stacking energy: -129.090 Base-Backbone interact. energy: -0.111 local terms energy: -128.805839 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. 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: -441.201654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.201654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.451769 (E_RNA) where: Base-Base interactions energy: -309.747 where: short stacking energy: -131.785 Base-Backbone interact. energy: 0.156 local terms energy: -136.861279 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 5.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -383.691703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.691703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.008575 (E_RNA) where: Base-Base interactions energy: -269.686 where: short stacking energy: -114.786 Base-Backbone interact. energy: -0.792 local terms energy: -117.530464 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -24.365 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -339.630557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.630557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.022902 (E_RNA) where: Base-Base interactions energy: -227.556 where: short stacking energy: -91.306 Base-Backbone interact. energy: 2.480 local terms energy: -117.947044 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -28.611 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -525.807194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.807194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.748225 (E_RNA) where: Base-Base interactions energy: -381.840 where: short stacking energy: -147.313 Base-Backbone interact. energy: -0.220 local terms energy: -149.688575 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 5.941 (S_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: 54 Temperature: 0.950000 Total energy: -535.837499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.837499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.521859 (E_RNA) where: Base-Base interactions energy: -377.460 where: short stacking energy: -168.512 Base-Backbone interact. energy: -0.302 local terms energy: -163.760589 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 5.684 (S_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: 54 Temperature: 1.000000 Total energy: -526.293305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.293305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.751292 (E_RNA) where: Base-Base interactions energy: -368.490 where: short stacking energy: -159.845 Base-Backbone interact. energy: -0.047 local terms energy: -161.214951 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -37.014 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 3.458 (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: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -505.329887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.329887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.092098 (E_RNA) where: Base-Base interactions energy: -355.687 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.966 local terms energy: -154.439494 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -42.326 Dist. restrs. and SS energy: 5.762 (S_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: 54 Temperature: 1.100000 Total energy: -502.184888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.184888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.482971 (E_RNA) where: Base-Base interactions energy: -356.082 where: short stacking energy: -149.656 Base-Backbone interact. energy: 1.486 local terms energy: -153.886806 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -44.150 Dist. restrs. and SS energy: 6.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -471.501083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.501083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.107239 (E_RNA) where: Base-Base interactions energy: -345.660 where: short stacking energy: -144.010 Base-Backbone interact. energy: -0.147 local terms energy: -130.300345 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 4.606 (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: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -446.003981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.003981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.434219 (E_RNA) where: Base-Base interactions energy: -309.706 where: short stacking energy: -131.132 Base-Backbone interact. energy: -0.542 local terms energy: -141.187090 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 5.430 (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: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -407.723379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.723379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.041018 (E_RNA) where: Base-Base interactions energy: -287.465 where: short stacking energy: -127.294 Base-Backbone interact. energy: 1.406 local terms energy: -126.981621 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 5.318 (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: 1 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -345.154667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.154667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.834620 (E_RNA) where: Base-Base interactions energy: -241.763 where: short stacking energy: -104.994 Base-Backbone interact. energy: -0.207 local terms energy: -108.864141 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 5.680 (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: 7 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -363.376178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.376178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.898626 (E_RNA) where: Base-Base interactions energy: -249.397 where: short stacking energy: -101.344 Base-Backbone interact. energy: -0.074 local terms energy: -117.427686 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -24.715 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -535.991761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.991761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.193241 (E_RNA) where: Base-Base interactions energy: -377.559 where: short stacking energy: -145.332 Base-Backbone interact. energy: -0.213 local terms energy: -161.421758 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -43.354 Dist. restrs. and SS energy: 3.201 (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: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -529.823264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.823264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.408567 (E_RNA) where: Base-Base interactions energy: -363.599 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.820 local terms energy: -171.990154 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -522.830767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.830767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.587397 (E_RNA) where: Base-Base interactions energy: -377.151 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.692 local terms energy: -151.743981 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 6.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -497.223195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.223195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.025840 (E_RNA) where: Base-Base interactions energy: -343.388 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.087 local terms energy: -160.550033 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 6.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -464.769002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.769002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.164679 (E_RNA) where: Base-Base interactions energy: -324.155 where: short stacking energy: -144.330 Base-Backbone interact. energy: -0.377 local terms energy: -141.632672 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 1.396 (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: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -465.743532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.743532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.514199 (E_RNA) where: Base-Base interactions energy: -313.742 where: short stacking energy: -139.891 Base-Backbone interact. energy: -1.033 local terms energy: -158.739089 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 7.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -440.005073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.005073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.398087 (E_RNA) where: Base-Base interactions energy: -313.873 where: short stacking energy: -120.396 Base-Backbone interact. energy: -0.890 local terms energy: -129.635241 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 4.393 (S_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: 55 Temperature: 1.250000 Total energy: -367.818389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.818389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.504437 (E_RNA) where: Base-Base interactions energy: -262.563 where: short stacking energy: -109.881 Base-Backbone interact. energy: -0.720 local terms energy: -107.221924 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -24.343 Dist. restrs. and SS energy: 2.686 (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: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -409.822445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.822445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.394959 (E_RNA) where: Base-Base interactions energy: -272.718 where: short stacking energy: -107.315 Base-Backbone interact. energy: -0.306 local terms energy: -138.371233 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 1.573 (S_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: 55 Temperature: 1.350000 Total energy: -377.676619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.676619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.402871 (E_RNA) where: Base-Base interactions energy: -254.191 where: short stacking energy: -104.664 Base-Backbone interact. energy: -0.165 local terms energy: -126.047206 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 2.726 (S_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: 56 Temperature: 0.900000 Total energy: -544.069407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.069407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.613064 (E_RNA) where: Base-Base interactions energy: -384.795 where: short stacking energy: -154.147 Base-Backbone interact. energy: -0.250 local terms energy: -163.568592 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -37.469 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 4.544 (S_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: 56 Temperature: 0.950000 Total energy: -514.473825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.473825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.454618 (E_RNA) where: Base-Base interactions energy: -353.424 where: short stacking energy: -151.317 Base-Backbone interact. energy: -0.044 local terms energy: -163.986814 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -28.085 tors. eta vs tors. theta energy: -45.903 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -524.509855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.509855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.007781 (E_RNA) where: Base-Base interactions energy: -369.541 where: short stacking energy: -161.124 Base-Backbone interact. energy: -1.193 local terms energy: -160.273964 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -27.312 tors. eta vs tors. theta energy: -46.632 Dist. restrs. and SS energy: 6.498 (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: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -492.551042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.551042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.521174 (E_RNA) where: Base-Base interactions energy: -347.442 where: short stacking energy: -150.647 Base-Backbone interact. energy: -0.250 local terms energy: -150.829164 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -41.251 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. 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: -461.992676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.992676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.063352 (E_RNA) where: Base-Base interactions energy: -335.622 where: short stacking energy: -132.922 Base-Backbone interact. energy: -0.287 local terms energy: -132.154030 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -32.414 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -436.382392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.382392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.235496 (E_RNA) where: Base-Base interactions energy: -295.006 where: short stacking energy: -140.827 Base-Backbone interact. energy: -0.721 local terms energy: -143.508712 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -35.717 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 2.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -450.583450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.583450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.953127 (E_RNA) where: Base-Base interactions energy: -309.911 where: short stacking energy: -133.946 Base-Backbone interact. energy: -0.230 local terms energy: -147.811722 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 7.370 (S_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: 56 Temperature: 1.250000 Total energy: -383.107711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.107711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.195581 (E_RNA) where: Base-Base interactions energy: -257.975 where: short stacking energy: -105.472 Base-Backbone interact. energy: -0.073 local terms energy: -127.147775 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -399.981578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.981578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.087447 (E_RNA) where: Base-Base interactions energy: -270.775 where: short stacking energy: -110.938 Base-Backbone interact. energy: -0.539 local terms energy: -130.773402 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -24.739 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -349.154433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.154433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.842284 (E_RNA) where: Base-Base interactions energy: -230.701 where: short stacking energy: -91.830 Base-Backbone interact. energy: -1.219 local terms energy: -121.921700 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -15.835 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -548.496603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.496603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.693532 (E_RNA) where: Base-Base interactions energy: -387.512 where: short stacking energy: -150.617 Base-Backbone interact. energy: -0.037 local terms energy: -167.143989 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 6.197 (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: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -531.474487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.474487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.040035 (E_RNA) where: Base-Base interactions energy: -374.042 where: short stacking energy: -151.826 Base-Backbone interact. energy: -0.130 local terms energy: -161.867735 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -45.282 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -526.273956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.273956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.428302 (E_RNA) where: Base-Base interactions energy: -380.108 where: short stacking energy: -164.473 Base-Backbone interact. energy: -0.176 local terms energy: -152.144518 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 6.154 (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: 4 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -499.917076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.917076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.561324 (E_RNA) where: Base-Base interactions energy: -343.672 where: short stacking energy: -150.757 Base-Backbone interact. energy: -0.031 local terms energy: -164.858879 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -40.355 Dist. restrs. and SS energy: 8.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -474.502741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.502741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.037353 (E_RNA) where: Base-Base interactions energy: -327.843 where: short stacking energy: -136.379 Base-Backbone interact. energy: -0.077 local terms energy: -154.117649 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: 7.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -458.579711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.579711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.825457 (E_RNA) where: Base-Base interactions energy: -316.085 where: short stacking energy: -145.015 Base-Backbone interact. energy: -0.658 local terms energy: -149.081817 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 7.246 (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: 10 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -432.286090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.286090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.716539 (E_RNA) where: Base-Base interactions energy: -290.466 where: short stacking energy: -135.313 Base-Backbone interact. energy: -0.181 local terms energy: -145.070399 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 3.430 (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: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -392.028871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.028871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.731239 (E_RNA) where: Base-Base interactions energy: -274.952 where: short stacking energy: -121.359 Base-Backbone interact. energy: -0.224 local terms energy: -120.555343 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 3.702 (S_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: 57 Temperature: 1.300000 Total energy: -403.409884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.409884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.197624 (E_RNA) where: Base-Base interactions energy: -286.774 where: short stacking energy: -116.574 Base-Backbone interact. energy: -0.368 local terms energy: -118.055691 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 1.788 (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: 57 Temperature: 1.350000 Total energy: -376.145258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.145258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.295657 (E_RNA) where: Base-Base interactions energy: -271.153 where: short stacking energy: -123.892 Base-Backbone interact. energy: -0.061 local terms energy: -107.081157 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -30.557 Dist. restrs. and SS energy: 2.150 (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: 58 Temperature: 0.900000 Total energy: -536.033890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.033890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.719178 (E_RNA) where: Base-Base interactions energy: -370.045 where: short stacking energy: -161.801 Base-Backbone interact. energy: -0.124 local terms energy: -171.549949 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -38.565 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 5.685 (S_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: 58 Temperature: 0.950000 Total energy: -521.974463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.974463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.086666 (E_RNA) where: Base-Base interactions energy: -361.573 where: short stacking energy: -162.093 Base-Backbone interact. energy: -0.161 local terms energy: -166.352973 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -33.452 flat angles C4'-P-C4' energy: -34.339 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 6.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -526.112352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.112352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.168725 (E_RNA) where: Base-Base interactions energy: -373.622 where: short stacking energy: -163.004 Base-Backbone interact. energy: -0.679 local terms energy: -157.866967 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -29.260 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -503.586522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.586522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.937627 (E_RNA) where: Base-Base interactions energy: -353.328 where: short stacking energy: -151.748 Base-Backbone interact. energy: -1.356 local terms energy: -154.252897 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 5.351 (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: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -496.143207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.143207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.693344 (E_RNA) where: Base-Base interactions energy: -350.323 where: short stacking energy: -160.558 Base-Backbone interact. energy: -0.720 local terms energy: -151.649828 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -47.049 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -475.982181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.982181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.662911 (E_RNA) where: Base-Base interactions energy: -330.299 where: short stacking energy: -146.634 Base-Backbone interact. energy: -0.002 local terms energy: -153.362006 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -45.392 Dist. restrs. and SS energy: 7.681 (S_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: 58 Temperature: 1.200000 Total energy: -419.537240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.537240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.290088 (E_RNA) where: Base-Base interactions energy: -290.789 where: short stacking energy: -128.694 Base-Backbone interact. energy: -0.784 local terms energy: -129.716632 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 1.753 (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: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -400.426043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.426043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.311990 (E_RNA) where: Base-Base interactions energy: -279.628 where: short stacking energy: -110.101 Base-Backbone interact. energy: -0.663 local terms energy: -122.020663 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 1.886 (S_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: 58 Temperature: 1.300000 Total energy: -401.892011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.892011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.755714 (E_RNA) where: Base-Base interactions energy: -271.150 where: short stacking energy: -112.854 Base-Backbone interact. energy: -0.636 local terms energy: -132.970198 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -355.917642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.917642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.232708 (E_RNA) where: Base-Base interactions energy: -246.536 where: short stacking energy: -101.135 Base-Backbone interact. energy: -1.138 local terms energy: -109.558329 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: 1.315 (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: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -537.722592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.722592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.866329 (E_RNA) where: Base-Base interactions energy: -380.387 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.346 local terms energy: -161.133630 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -32.303 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -51.913 Dist. restrs. and SS energy: 4.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -525.269383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.269383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.452823 (E_RNA) where: Base-Base interactions energy: -370.942 where: short stacking energy: -154.599 Base-Backbone interact. energy: -1.283 local terms energy: -156.226899 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -31.138 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 3.183 (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: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -514.592926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.592926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.518476 (E_RNA) where: Base-Base interactions energy: -362.070 where: short stacking energy: -152.120 Base-Backbone interact. energy: -0.007 local terms energy: -157.441589 where: bonds (distance) C4'-P energy: -32.547 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -47.033 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -497.393621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.393621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.698706 (E_RNA) where: Base-Base interactions energy: -349.424 where: short stacking energy: -144.156 Base-Backbone interact. energy: -0.992 local terms energy: -152.282555 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -21.178 tors. eta vs tors. theta energy: -49.880 Dist. restrs. and SS energy: 5.305 (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: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -488.134551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.134551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.084474 (E_RNA) where: Base-Base interactions energy: -342.711 where: short stacking energy: -152.962 Base-Backbone interact. energy: -0.024 local terms energy: -150.349337 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 4.950 (S_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: 59 Temperature: 1.150000 Total energy: -462.460367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.460367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.235514 (E_RNA) where: Base-Base interactions energy: -310.670 where: short stacking energy: -142.065 Base-Backbone interact. energy: -0.633 local terms energy: -154.932366 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -40.664 Dist. restrs. and SS energy: 3.775 (S_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: 59 Temperature: 1.200000 Total energy: -406.813873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.813873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.511076 (E_RNA) where: Base-Base interactions energy: -289.490 where: short stacking energy: -129.178 Base-Backbone interact. energy: -0.256 local terms energy: -119.765560 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -32.147 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: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -408.087150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.087150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.576454 (E_RNA) where: Base-Base interactions energy: -278.631 where: short stacking energy: -125.195 Base-Backbone interact. energy: -1.239 local terms energy: -129.706346 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -30.284 Dist. restrs. and SS energy: 1.489 (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: 59 Temperature: 1.300000 Total energy: -383.827315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.827315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.934607 (E_RNA) where: Base-Base interactions energy: -270.588 where: short stacking energy: -109.679 Base-Backbone interact. energy: -0.582 local terms energy: -116.763973 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -26.944 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -354.646230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.646230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.317130 (E_RNA) where: Base-Base interactions energy: -241.769 where: short stacking energy: -84.942 Base-Backbone interact. energy: -0.323 local terms energy: -115.225171 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -17.130 Dist. restrs. and SS energy: 2.671 (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: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -541.846652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.846652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.147496 (E_RNA) where: Base-Base interactions energy: -384.859 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.409 local terms energy: -162.879116 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -527.297682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.297682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.535870 (E_RNA) where: Base-Base interactions energy: -372.376 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.210 local terms energy: -160.950471 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -47.875 Dist. restrs. and SS energy: 6.238 (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: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -502.287404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.287404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.927456 (E_RNA) where: Base-Base interactions energy: -359.153 where: short stacking energy: -145.484 Base-Backbone interact. energy: -0.435 local terms energy: -149.339601 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -43.666 Dist. restrs. and SS energy: 6.640 (S_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: 60 Temperature: 1.050000 Total energy: -501.587469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.587469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.239574 (E_RNA) where: Base-Base interactions energy: -353.050 where: short stacking energy: -149.721 Base-Backbone interact. energy: -0.243 local terms energy: -155.947349 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 7.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -476.989760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.989760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.855080 (E_RNA) where: Base-Base interactions energy: -340.686 where: short stacking energy: -143.580 Base-Backbone interact. energy: -0.181 local terms energy: -140.987334 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -478.886392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.886392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.285554 (E_RNA) where: Base-Base interactions energy: -337.509 where: short stacking energy: -141.096 Base-Backbone interact. energy: -1.140 local terms energy: -144.636890 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 4.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -422.337891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.337891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.060992 (E_RNA) where: Base-Base interactions energy: -286.585 where: short stacking energy: -119.201 Base-Backbone interact. energy: -0.972 local terms energy: -137.504062 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -415.350596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.350596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.689531 (E_RNA) where: Base-Base interactions energy: -299.890 where: short stacking energy: -138.320 Base-Backbone interact. energy: -0.211 local terms energy: -117.588143 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -372.660419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.660419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.807175 (E_RNA) where: Base-Base interactions energy: -256.001 where: short stacking energy: -121.750 Base-Backbone interact. energy: -0.491 local terms energy: -121.315418 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -27.653 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -28.395 Dist. restrs. and SS energy: 5.147 (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: 60 Temperature: 1.350000 Total energy: -342.902120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.902120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.789879 (E_RNA) where: Base-Base interactions energy: -232.696 where: short stacking energy: -69.413 Base-Backbone interact. energy: -1.336 local terms energy: -110.758699 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -18.537 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -541.164028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.164028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.042001 (E_RNA) where: Base-Base interactions energy: -380.510 where: short stacking energy: -162.919 Base-Backbone interact. energy: -0.299 local terms energy: -165.232628 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 4.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -528.133590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.133590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.175278 (E_RNA) where: Base-Base interactions energy: -371.852 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.842 local terms energy: -161.481427 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -33.466 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: 6.042 (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: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -513.344441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.344441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.601225 (E_RNA) where: Base-Base interactions energy: -367.456 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.242 local terms energy: -149.903737 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 4.257 (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: 61 Temperature: 1.050000 Total energy: -515.046288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.046288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.194652 (E_RNA) where: Base-Base interactions energy: -369.144 where: short stacking energy: -155.199 Base-Backbone interact. energy: -0.305 local terms energy: -151.745701 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 6.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -492.483126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.483126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.020889 (E_RNA) where: Base-Base interactions energy: -358.111 where: short stacking energy: -131.668 Base-Backbone interact. energy: -0.165 local terms energy: -138.744496 where: bonds (distance) C4'-P energy: -30.525 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -36.524 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -428.349561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.349561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.502856 (E_RNA) where: Base-Base interactions energy: -294.400 where: short stacking energy: -136.859 Base-Backbone interact. energy: -0.030 local terms energy: -136.072425 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 2.153 (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: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -451.640209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.640209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.110665 (E_RNA) where: Base-Base interactions energy: -310.143 where: short stacking energy: -125.414 Base-Backbone interact. energy: -0.465 local terms energy: -147.502339 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 6.470 (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: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -443.171613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.171613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.047900 (E_RNA) where: Base-Base interactions energy: -303.983 where: short stacking energy: -133.801 Base-Backbone interact. energy: -0.010 local terms energy: -140.054624 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -381.520615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.520615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.822692 (E_RNA) where: Base-Base interactions energy: -277.417 where: short stacking energy: -107.571 Base-Backbone interact. energy: -1.631 local terms energy: -107.774907 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 5.302 (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: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -352.819963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.819963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.931904 (E_RNA) where: Base-Base interactions energy: -253.075 where: short stacking energy: -104.443 Base-Backbone interact. energy: 0.250 local terms energy: -102.107089 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -18.829 Dist. restrs. and SS energy: 2.112 (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: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -526.417952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.417952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.853290 (E_RNA) where: Base-Base interactions energy: -361.994 where: short stacking energy: -163.564 Base-Backbone interact. energy: -0.011 local terms energy: -168.848224 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -37.877 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 4.435 (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: 5 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -522.890452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.890452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.486617 (E_RNA) where: Base-Base interactions energy: -381.402 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.351 local terms energy: -146.733384 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -518.897362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.897362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.936979 (E_RNA) where: Base-Base interactions energy: -361.560 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.003 local terms energy: -164.373114 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -23.661 tors. eta vs tors. theta energy: -51.876 Dist. restrs. and SS energy: 7.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -487.564396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.564396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.300899 (E_RNA) where: Base-Base interactions energy: -341.433 where: short stacking energy: -145.010 Base-Backbone interact. energy: -0.470 local terms energy: -149.398134 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -506.870543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.870543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.074605 (E_RNA) where: Base-Base interactions energy: -363.183 where: short stacking energy: -143.476 Base-Backbone interact. energy: -0.343 local terms energy: -147.548364 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -45.481 Dist. restrs. and SS energy: 4.204 (S_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: -451.810412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.810412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.499441 (E_RNA) where: Base-Base interactions energy: -319.628 where: short stacking energy: -127.509 Base-Backbone interact. energy: -0.303 local terms energy: -136.568443 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -438.185980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.185980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.394942 (E_RNA) where: Base-Base interactions energy: -313.528 where: short stacking energy: -123.126 Base-Backbone interact. energy: -0.223 local terms energy: -130.644241 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -32.903 Dist. restrs. and SS energy: 6.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -447.862118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.862118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.703199 (E_RNA) where: Base-Base interactions energy: -309.868 where: short stacking energy: -134.067 Base-Backbone interact. energy: -0.746 local terms energy: -143.089081 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -38.101 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -379.972704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.972704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.833819 (E_RNA) where: Base-Base interactions energy: -257.380 where: short stacking energy: -105.201 Base-Backbone interact. energy: -0.137 local terms energy: -125.316137 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -32.514 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: 2.861 (S_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: 62 Temperature: 1.350000 Total energy: -350.589572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.589572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.040239 (E_RNA) where: Base-Base interactions energy: -252.843 where: short stacking energy: -102.981 Base-Backbone interact. energy: -1.424 local terms energy: -99.772903 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -20.658 Dist. restrs. and SS energy: 3.451 (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: 63 Temperature: 0.900000 Total energy: -530.632254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.632254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.727681 (E_RNA) where: Base-Base interactions energy: -372.224 where: short stacking energy: -156.439 Base-Backbone interact. energy: -0.002 local terms energy: -164.500988 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -32.749 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -46.613 Dist. restrs. and SS energy: 6.095 (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: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -531.351124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.351124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.944658 (E_RNA) where: Base-Base interactions energy: -384.566 where: short stacking energy: -155.623 Base-Backbone interact. energy: -0.508 local terms energy: -153.871221 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -48.245 Dist. restrs. and SS energy: 7.594 (S_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: 63 Temperature: 1.000000 Total energy: -520.379187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.379187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.005793 (E_RNA) where: Base-Base interactions energy: -370.608 where: short stacking energy: -155.316 Base-Backbone interact. energy: -0.072 local terms energy: -156.325776 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -35.301 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -44.438 Dist. restrs. and SS energy: 6.627 (S_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: 63 Temperature: 1.050000 Total energy: -484.743291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.743291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.290885 (E_RNA) where: Base-Base interactions energy: -342.728 where: short stacking energy: -145.781 Base-Backbone interact. energy: -1.038 local terms energy: -147.524327 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 6.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -489.249164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.249164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.808909 (E_RNA) where: Base-Base interactions energy: -348.073 where: short stacking energy: -139.540 Base-Backbone interact. energy: -0.396 local terms energy: -146.339518 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 5.560 (S_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: 63 Temperature: 1.150000 Total energy: -465.515308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.515308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.030976 (E_RNA) where: Base-Base interactions energy: -323.412 where: short stacking energy: -144.432 Base-Backbone interact. energy: -0.135 local terms energy: -149.483925 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -43.461 Dist. restrs. and SS energy: 7.516 (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: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -456.372208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.372208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.242576 (E_RNA) where: Base-Base interactions energy: -317.060 where: short stacking energy: -130.412 Base-Backbone interact. energy: -1.031 local terms energy: -143.151404 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -402.425523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.425523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.602126 (E_RNA) where: Base-Base interactions energy: -282.932 where: short stacking energy: -114.449 Base-Backbone interact. energy: -0.123 local terms energy: -121.546831 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 2.177 (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: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -410.099642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.099642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.754699 (E_RNA) where: Base-Base interactions energy: -286.617 where: short stacking energy: -125.637 Base-Backbone interact. energy: -0.955 local terms energy: -125.182417 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 2.655 (S_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: 63 Temperature: 1.350000 Total energy: -350.090162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.090162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.909258 (E_RNA) where: Base-Base interactions energy: -252.315 where: short stacking energy: -109.498 Base-Backbone interact. energy: 0.634 local terms energy: -100.228177 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -21.393 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -539.047999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.047999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.414684 (E_RNA) where: Base-Base interactions energy: -371.359 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.709 local terms energy: -171.346831 where: bonds (distance) C4'-P energy: -33.252 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 4.367 (S_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: -531.144190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.144190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.146660 (E_RNA) where: Base-Base interactions energy: -377.332 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.314 local terms energy: -160.500047 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -46.137 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -495.168274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.168274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.079919 (E_RNA) where: Base-Base interactions energy: -349.169 where: short stacking energy: -150.503 Base-Backbone interact. energy: 0.661 local terms energy: -153.572090 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 6.912 (S_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: 64 Temperature: 1.050000 Total energy: -490.421328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.421328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.339882 (E_RNA) where: Base-Base interactions energy: -340.459 where: short stacking energy: -154.030 Base-Backbone interact. energy: -0.017 local terms energy: -157.863848 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 7.919 (S_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: -481.622962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.622962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.766533 (E_RNA) where: Base-Base interactions energy: -340.352 where: short stacking energy: -132.349 Base-Backbone interact. energy: -0.465 local terms energy: -144.949759 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 4.144 (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: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -481.937060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.937060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.838548 (E_RNA) where: Base-Base interactions energy: -341.782 where: short stacking energy: -136.536 Base-Backbone interact. energy: -0.223 local terms energy: -145.833202 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 5.901 (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: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -442.178564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.178564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.382010 (E_RNA) where: Base-Base interactions energy: -298.429 where: short stacking energy: -126.475 Base-Backbone interact. energy: -0.033 local terms energy: -150.920201 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -35.832 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 7.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -396.301360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.301360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.038387 (E_RNA) where: Base-Base interactions energy: -277.005 where: short stacking energy: -117.534 Base-Backbone interact. energy: -0.453 local terms energy: -121.580411 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -28.669 Dist. restrs. and SS energy: 2.737 (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: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -384.404235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.404235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.744386 (E_RNA) where: Base-Base interactions energy: -262.615 where: short stacking energy: -111.124 Base-Backbone interact. energy: -0.953 local terms energy: -125.176087 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -29.872 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -359.374463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.374463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.680685 (E_RNA) where: Base-Base interactions energy: -252.769 where: short stacking energy: -107.358 Base-Backbone interact. energy: -0.302 local terms energy: -107.609567 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -27.090 Dist. restrs. and SS energy: 1.306 (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: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -534.169044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.169044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.487074 (E_RNA) where: Base-Base interactions energy: -381.751 where: short stacking energy: -164.849 Base-Backbone interact. energy: -0.182 local terms energy: -158.553780 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 6.318 (S_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: 65 Temperature: 0.950000 Total energy: -529.507030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.507030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.538546 (E_RNA) where: Base-Base interactions energy: -381.890 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.150 local terms energy: -151.498725 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -29.246 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 4.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -514.828853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.828853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.565696 (E_RNA) where: Base-Base interactions energy: -368.229 where: short stacking energy: -166.077 Base-Backbone interact. energy: -0.173 local terms energy: -153.163514 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 6.737 (S_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: 65 Temperature: 1.050000 Total energy: -493.997690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.997690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.337866 (E_RNA) where: Base-Base interactions energy: -349.546 where: short stacking energy: -147.265 Base-Backbone interact. energy: 0.994 local terms energy: -151.785949 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -34.591 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -40.268 Dist. restrs. and SS energy: 6.340 (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: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -467.773603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.773603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.516372 (E_RNA) where: Base-Base interactions energy: -326.020 where: short stacking energy: -143.844 Base-Backbone interact. energy: -0.218 local terms energy: -145.277929 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -40.912 Dist. restrs. and SS energy: 3.743 (S_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: 65 Temperature: 1.150000 Total energy: -488.035998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.035998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.069862 (E_RNA) where: Base-Base interactions energy: -351.442 where: short stacking energy: -124.753 Base-Backbone interact. energy: -0.437 local terms energy: -142.190967 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -430.303744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.303744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.016895 (E_RNA) where: Base-Base interactions energy: -302.624 where: short stacking energy: -125.035 Base-Backbone interact. energy: -0.161 local terms energy: -133.231755 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -38.425 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -418.676520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.676520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.850777 (E_RNA) where: Base-Base interactions energy: -294.135 where: short stacking energy: -138.112 Base-Backbone interact. energy: -0.052 local terms energy: -126.664105 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -394.049127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.049127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.601972 (E_RNA) where: Base-Base interactions energy: -283.045 where: short stacking energy: -103.226 Base-Backbone interact. energy: 0.145 local terms energy: -119.701965 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 8.553 (S_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: -359.975873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.975873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.583373 (E_RNA) where: Base-Base interactions energy: -253.811 where: short stacking energy: -102.071 Base-Backbone interact. energy: 0.068 local terms energy: -107.840656 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -26.334 Dist. restrs. and SS energy: 1.607 (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: 66 Temperature: 0.900000 Total energy: -535.073260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.073260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.415358 (E_RNA) where: Base-Base interactions energy: -383.539 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.005 local terms energy: -158.870976 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 7.342 (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: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -526.490037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.490037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.238414 (E_RNA) where: Base-Base interactions energy: -376.295 where: short stacking energy: -150.775 Base-Backbone interact. energy: -0.149 local terms energy: -153.793994 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -36.246 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -43.083 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -524.895087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.895087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.092313 (E_RNA) where: Base-Base interactions energy: -368.320 where: short stacking energy: -172.181 Base-Backbone interact. energy: -0.047 local terms energy: -163.725500 where: bonds (distance) C4'-P energy: -29.217 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 7.197 (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: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -497.171048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.171048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.383703 (E_RNA) where: Base-Base interactions energy: -349.916 where: short stacking energy: -149.266 Base-Backbone interact. energy: -0.408 local terms energy: -153.058905 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -46.344 Dist. restrs. and SS energy: 6.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -467.671797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.671797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.065359 (E_RNA) where: Base-Base interactions energy: -330.279 where: short stacking energy: -133.663 Base-Backbone interact. energy: -0.128 local terms energy: -142.658671 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 5.394 (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: 10 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -480.713130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.713130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.671037 (E_RNA) where: Base-Base interactions energy: -331.242 where: short stacking energy: -148.841 Base-Backbone interact. energy: -0.313 local terms energy: -154.115677 where: bonds (distance) C4'-P energy: -31.796 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 4.958 (S_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: 66 Temperature: 1.200000 Total energy: -444.063477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.063477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.463478 (E_RNA) where: Base-Base interactions energy: -316.226 where: short stacking energy: -135.279 Base-Backbone interact. energy: -0.658 local terms energy: -128.579492 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 1.400 (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: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -364.568727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.568727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.107871 (E_RNA) where: Base-Base interactions energy: -248.592 where: short stacking energy: -104.257 Base-Backbone interact. energy: 0.203 local terms energy: -124.718983 where: bonds (distance) C4'-P energy: -31.568 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 8.539 (S_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: 66 Temperature: 1.300000 Total energy: -369.478977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.478977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.009842 (E_RNA) where: Base-Base interactions energy: -257.951 where: short stacking energy: -110.946 Base-Backbone interact. energy: -0.516 local terms energy: -114.543147 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -27.489 Dist. restrs. and SS energy: 3.531 (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: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -396.227303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.227303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.854467 (E_RNA) where: Base-Base interactions energy: -292.354 where: short stacking energy: -115.456 Base-Backbone interact. energy: 1.636 local terms energy: -113.136910 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 7.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -539.032894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.032894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.600829 (E_RNA) where: Base-Base interactions energy: -379.236 where: short stacking energy: -169.787 Base-Backbone interact. energy: -0.231 local terms energy: -164.134176 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 4.568 (S_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: 67 Temperature: 0.950000 Total energy: -524.311342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.311342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.141380 (E_RNA) where: Base-Base interactions energy: -376.699 where: short stacking energy: -154.577 Base-Backbone interact. energy: -0.155 local terms energy: -153.287539 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -43.175 Dist. restrs. and SS energy: 5.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -503.220751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.220751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.013718 (E_RNA) where: Base-Base interactions energy: -361.577 where: short stacking energy: -160.403 Base-Backbone interact. energy: 0.787 local terms energy: -148.224191 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 5.793 (S_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: 67 Temperature: 1.050000 Total energy: -492.594523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.594523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.005880 (E_RNA) where: Base-Base interactions energy: -340.783 where: short stacking energy: -148.021 Base-Backbone interact. energy: -0.194 local terms energy: -156.028912 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -487.831895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.831895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.258625 (E_RNA) where: Base-Base interactions energy: -343.881 where: short stacking energy: -160.581 Base-Backbone interact. energy: -0.309 local terms energy: -149.069313 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 5.427 (S_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: 67 Temperature: 1.150000 Total energy: -482.358231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.358231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.831509 (E_RNA) where: Base-Base interactions energy: -344.072 where: short stacking energy: -148.771 Base-Backbone interact. energy: 1.297 local terms energy: -145.056324 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -29.816 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 5.473 (S_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: 67 Temperature: 1.200000 Total energy: -449.895833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.895833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.428743 (E_RNA) where: Base-Base interactions energy: -318.258 where: short stacking energy: -138.189 Base-Backbone interact. energy: -0.487 local terms energy: -132.683070 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -401.799043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.799043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.892237 (E_RNA) where: Base-Base interactions energy: -273.497 where: short stacking energy: -114.673 Base-Backbone interact. energy: -1.495 local terms energy: -127.900727 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -30.424 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -363.422597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.422597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.285351 (E_RNA) where: Base-Base interactions energy: -251.868 where: short stacking energy: -105.844 Base-Backbone interact. energy: -1.285 local terms energy: -116.132056 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 5.863 (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: 67 Temperature: 1.350000 Total energy: -382.575514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.575514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.700643 (E_RNA) where: Base-Base interactions energy: -260.958 where: short stacking energy: -112.767 Base-Backbone interact. energy: -1.586 local terms energy: -121.156513 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -35.969 Dist. restrs. and SS energy: 1.125 (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: 68 Temperature: 0.900000 Total energy: -540.250730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.250730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.268122 (E_RNA) where: Base-Base interactions energy: -374.950 where: short stacking energy: -163.754 Base-Backbone interact. energy: -0.327 local terms energy: -169.990742 where: bonds (distance) C4'-P energy: -31.393 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -37.598 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -528.857635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.857635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.872526 (E_RNA) where: Base-Base interactions energy: -371.663 where: short stacking energy: -153.358 Base-Backbone interact. energy: -0.158 local terms energy: -163.051534 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -47.628 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -508.232062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.232062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.126661 (E_RNA) where: Base-Base interactions energy: -367.170 where: short stacking energy: -155.954 Base-Backbone interact. energy: -0.172 local terms energy: -148.784884 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -45.152 Dist. restrs. and SS energy: 7.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -481.237901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.237901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.378009 (E_RNA) where: Base-Base interactions energy: -328.497 where: short stacking energy: -148.077 Base-Backbone interact. energy: -0.977 local terms energy: -157.904556 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -36.557 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -47.302 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -480.151769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.151769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.656716 (E_RNA) where: Base-Base interactions energy: -334.664 where: short stacking energy: -137.824 Base-Backbone interact. energy: -0.226 local terms energy: -148.766770 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 3.505 (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: 68 Temperature: 1.150000 Total energy: -476.372052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.372052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.320435 (E_RNA) where: Base-Base interactions energy: -336.964 where: short stacking energy: -136.612 Base-Backbone interact. energy: -0.424 local terms energy: -143.932813 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 4.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -385.856168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.856168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.320614 (E_RNA) where: Base-Base interactions energy: -257.370 where: short stacking energy: -99.400 Base-Backbone interact. energy: 1.408 local terms energy: -131.358628 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -24.320 Dist. restrs. and SS energy: 1.464 (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: 68 Temperature: 1.250000 Total energy: -395.675122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.675122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.986405 (E_RNA) where: Base-Base interactions energy: -275.421 where: short stacking energy: -113.137 Base-Backbone interact. energy: -0.690 local terms energy: -121.875134 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -32.426 Dist. restrs. and SS energy: 2.311 (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: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -348.425507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.425507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.177632 (E_RNA) where: Base-Base interactions energy: -223.233 where: short stacking energy: -92.570 Base-Backbone interact. energy: -0.950 local terms energy: -125.994468 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -26.994 Dist. restrs. and SS energy: 1.752 (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: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -409.554174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.554174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.446849 (E_RNA) where: Base-Base interactions energy: -291.476 where: short stacking energy: -118.127 Base-Backbone interact. energy: -0.100 local terms energy: -125.871003 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 7.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -522.950002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.950002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.534032 (E_RNA) where: Base-Base interactions energy: -375.983 where: short stacking energy: -172.070 Base-Backbone interact. energy: -0.420 local terms energy: -153.131242 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -19.668 tors. eta vs tors. theta energy: -47.105 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -534.369092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.369092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.489814 (E_RNA) where: Base-Base interactions energy: -382.416 where: short stacking energy: -162.100 Base-Backbone interact. energy: -0.637 local terms energy: -157.436357 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 6.121 (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: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -510.351628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.351628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.861228 (E_RNA) where: Base-Base interactions energy: -358.479 where: short stacking energy: -144.860 Base-Backbone interact. energy: -0.169 local terms energy: -157.213676 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 5.510 (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: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -492.430721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.430721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.740976 (E_RNA) where: Base-Base interactions energy: -345.364 where: short stacking energy: -137.967 Base-Backbone interact. energy: -0.055 local terms energy: -152.321591 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -39.754 Dist. restrs. and SS energy: 5.310 (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: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -481.487338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.487338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.797629 (E_RNA) where: Base-Base interactions energy: -338.150 where: short stacking energy: -142.134 Base-Backbone interact. energy: -0.010 local terms energy: -146.638323 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -39.620 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -392.096631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.096631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.107848 (E_RNA) where: Base-Base interactions energy: -259.400 where: short stacking energy: -103.638 Base-Backbone interact. energy: -0.434 local terms energy: -134.273540 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -456.613703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.613703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.881309 (E_RNA) where: Base-Base interactions energy: -320.889 where: short stacking energy: -137.102 Base-Backbone interact. energy: -1.325 local terms energy: -142.666514 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -40.105 Dist. restrs. and SS energy: 8.268 (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: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -413.666204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.666204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.862833 (E_RNA) where: Base-Base interactions energy: -296.815 where: short stacking energy: -117.445 Base-Backbone interact. energy: -1.078 local terms energy: -116.969897 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -30.454 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -388.330320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.330320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.131929 (E_RNA) where: Base-Base interactions energy: -273.569 where: short stacking energy: -121.956 Base-Backbone interact. energy: -0.171 local terms energy: -121.391870 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 6.802 (S_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: 69 Temperature: 1.350000 Total energy: -409.044698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.044698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.993771 (E_RNA) where: Base-Base interactions energy: -285.346 where: short stacking energy: -119.283 Base-Backbone interact. energy: -0.746 local terms energy: -127.901949 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -30.908 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -537.608243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.608243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.523236 (E_RNA) where: Base-Base interactions energy: -387.278 where: short stacking energy: -157.125 Base-Backbone interact. energy: -0.366 local terms energy: -156.879049 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. 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: -530.320755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.320755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.004450 (E_RNA) where: Base-Base interactions energy: -374.934 where: short stacking energy: -171.379 Base-Backbone interact. energy: -0.006 local terms energy: -163.064430 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -51.386 Dist. restrs. and SS energy: 7.684 (S_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: 70 Temperature: 1.000000 Total energy: -518.940594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.940594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.141158 (E_RNA) where: Base-Base interactions energy: -371.848 where: short stacking energy: -156.698 Base-Backbone interact. energy: -0.258 local terms energy: -152.035913 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -33.885 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 5.201 (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: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -506.923391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.923391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.611884 (E_RNA) where: Base-Base interactions energy: -359.199 where: short stacking energy: -146.924 Base-Backbone interact. energy: -0.015 local terms energy: -153.397866 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 5.688 (S_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: 70 Temperature: 1.100000 Total energy: -502.590797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.590797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.712794 (E_RNA) where: Base-Base interactions energy: -361.517 where: short stacking energy: -155.891 Base-Backbone interact. energy: -0.120 local terms energy: -145.076417 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -42.726 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -395.481678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.481678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.639741 (E_RNA) where: Base-Base interactions energy: -267.826 where: short stacking energy: -118.923 Base-Backbone interact. energy: -0.714 local terms energy: -131.100599 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -25.966 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -437.654807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.654807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.952657 (E_RNA) where: Base-Base interactions energy: -307.351 where: short stacking energy: -137.566 Base-Backbone interact. energy: -0.371 local terms energy: -132.230136 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 2.298 (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: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -430.790586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.790586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.239339 (E_RNA) where: Base-Base interactions energy: -310.446 where: short stacking energy: -132.595 Base-Backbone interact. energy: -0.124 local terms energy: -126.668769 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 6.449 (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: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -431.067525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.067525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.838021 (E_RNA) where: Base-Base interactions energy: -303.989 where: short stacking energy: -128.150 Base-Backbone interact. energy: 0.173 local terms energy: -131.021300 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -30.806 Dist. restrs. and SS energy: 3.770 (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: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -347.166345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.166345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.922717 (E_RNA) where: Base-Base interactions energy: -237.454 where: short stacking energy: -93.581 Base-Backbone interact. energy: -0.615 local terms energy: -114.853025 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -21.786 Dist. restrs. and SS energy: 5.756 (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: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -544.728964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.728964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.615769 (E_RNA) where: Base-Base interactions energy: -375.310 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.455 local terms energy: -173.851050 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -33.395 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -517.689302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.689302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.686235 (E_RNA) where: Base-Base interactions energy: -359.740 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.014 local terms energy: -163.932024 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 5.997 (S_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: 71 Temperature: 1.000000 Total energy: -516.882075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.882075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.805945 (E_RNA) where: Base-Base interactions energy: -373.764 where: short stacking energy: -154.502 Base-Backbone interact. energy: -1.294 local terms energy: -148.747550 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 6.924 (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: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -487.223602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.223602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.279509 (E_RNA) where: Base-Base interactions energy: -339.239 where: short stacking energy: -143.921 Base-Backbone interact. energy: -0.113 local terms energy: -153.928024 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -34.548 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 6.056 (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: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -494.310673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.310673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.590512 (E_RNA) where: Base-Base interactions energy: -363.303 where: short stacking energy: -151.090 Base-Backbone interact. energy: 0.151 local terms energy: -136.438694 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: 5.280 (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: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -455.882117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.882117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.843534 (E_RNA) where: Base-Base interactions energy: -318.772 where: short stacking energy: -138.713 Base-Backbone interact. energy: -0.407 local terms energy: -141.664181 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. 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: -415.304733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.304733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.666851 (E_RNA) where: Base-Base interactions energy: -294.768 where: short stacking energy: -109.497 Base-Backbone interact. energy: -0.478 local terms energy: -122.421154 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -424.179616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.179616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.481039 (E_RNA) where: Base-Base interactions energy: -294.868 where: short stacking energy: -122.182 Base-Backbone interact. energy: -0.596 local terms energy: -131.016634 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 2.301 (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: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -449.777818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.777818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.250608 (E_RNA) where: Base-Base interactions energy: -313.811 where: short stacking energy: -129.488 Base-Backbone interact. energy: -2.143 local terms energy: -141.296218 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -25.186 tors. eta vs tors. theta energy: -41.024 Dist. restrs. and SS energy: 7.473 (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: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -357.322274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.322274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.983071 (E_RNA) where: Base-Base interactions energy: -233.680 where: short stacking energy: -89.326 Base-Backbone interact. energy: -0.746 local terms energy: -124.557114 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -18.758 Dist. restrs. and SS energy: 1.661 (S_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: -538.982159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.982159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.159721 (E_RNA) where: Base-Base interactions energy: -382.717 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.703 local terms energy: -159.740151 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -19.565 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 4.178 (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: 72 Temperature: 0.950000 Total energy: -530.490700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.490700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.455962 (E_RNA) where: Base-Base interactions energy: -368.819 where: short stacking energy: -153.847 Base-Backbone interact. energy: -0.335 local terms energy: -167.301146 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -32.560 flat angles C4'-P-C4' energy: -36.506 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 5.965 (S_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: 72 Temperature: 1.000000 Total energy: -516.036107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.036107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.999615 (E_RNA) where: Base-Base interactions energy: -355.229 where: short stacking energy: -155.590 Base-Backbone interact. energy: -0.406 local terms energy: -169.365469 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 8.964 (S_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: 72 Temperature: 1.050000 Total energy: -476.823291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.823291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.827008 (E_RNA) where: Base-Base interactions energy: -322.601 where: short stacking energy: -143.085 Base-Backbone interact. energy: -0.180 local terms energy: -160.045908 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -42.101 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -474.991512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.991512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.502845 (E_RNA) where: Base-Base interactions energy: -344.029 where: short stacking energy: -157.431 Base-Backbone interact. energy: -0.053 local terms energy: -139.420624 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -22.799 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 8.511 (S_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: -465.921093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.921093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.614420 (E_RNA) where: Base-Base interactions energy: -319.867 where: short stacking energy: -140.015 Base-Backbone interact. energy: -0.038 local terms energy: -151.709285 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 5.693 (S_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: -408.010857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.010857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.773439 (E_RNA) where: Base-Base interactions energy: -298.541 where: short stacking energy: -120.988 Base-Backbone interact. energy: -0.770 local terms energy: -110.462626 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -26.795 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. 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: -381.871431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.871431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.733515 (E_RNA) where: Base-Base interactions energy: -257.982 where: short stacking energy: -109.686 Base-Backbone interact. energy: -0.117 local terms energy: -124.634260 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -15.207 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 0.862 (S_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: 72 Temperature: 1.300000 Total energy: -432.409871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.409871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.571129 (E_RNA) where: Base-Base interactions energy: -318.899 where: short stacking energy: -137.459 Base-Backbone interact. energy: 1.725 local terms energy: -119.397610 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -347.155403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.155403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.892697 (E_RNA) where: Base-Base interactions energy: -244.403 where: short stacking energy: -95.425 Base-Backbone interact. energy: -0.431 local terms energy: -108.058610 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 5.737 (S_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: -543.422441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.422441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.073389 (E_RNA) where: Base-Base interactions energy: -380.689 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.364 local terms energy: -168.019949 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -35.358 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 5.651 (S_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: 73 Temperature: 0.950000 Total energy: -529.277909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.277909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.005444 (E_RNA) where: Base-Base interactions energy: -366.889 where: short stacking energy: -159.371 Base-Backbone interact. energy: -0.154 local terms energy: -168.962977 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -38.082 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 6.728 (S_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: 73 Temperature: 1.000000 Total energy: -519.129225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.129225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.807633 (E_RNA) where: Base-Base interactions energy: -372.526 where: short stacking energy: -150.436 Base-Backbone interact. energy: -0.587 local terms energy: -152.693836 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 6.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -496.648065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.648065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.886501 (E_RNA) where: Base-Base interactions energy: -345.638 where: short stacking energy: -144.899 Base-Backbone interact. energy: -0.098 local terms energy: -156.149800 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -43.116 Dist. restrs. and SS energy: 5.238 (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: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -486.113665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.113665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.483756 (E_RNA) where: Base-Base interactions energy: -336.908 where: short stacking energy: -145.977 Base-Backbone interact. energy: -0.149 local terms energy: -157.426521 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 8.370 (S_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: -439.561052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.561052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.530729 (E_RNA) where: Base-Base interactions energy: -307.529 where: short stacking energy: -124.254 Base-Backbone interact. energy: -0.017 local terms energy: -137.984877 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -425.977668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.977668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.602150 (E_RNA) where: Base-Base interactions energy: -304.108 where: short stacking energy: -125.024 Base-Backbone interact. energy: -1.396 local terms energy: -123.098457 where: bonds (distance) C4'-P energy: -30.156 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 2.624 (S_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: 73 Temperature: 1.250000 Total energy: -451.100797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.100797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.015072 (E_RNA) where: Base-Base interactions energy: -337.845 where: short stacking energy: -150.406 Base-Backbone interact. energy: 0.487 local terms energy: -119.656677 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 5.914 (S_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: -381.084559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.084559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.123291 (E_RNA) where: Base-Base interactions energy: -264.891 where: short stacking energy: -107.517 Base-Backbone interact. energy: -0.034 local terms energy: -118.198872 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 2.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -348.651010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.651010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.049783 (E_RNA) where: Base-Base interactions energy: -252.898 where: short stacking energy: -102.726 Base-Backbone interact. energy: -0.316 local terms energy: -96.835062 where: bonds (distance) C4'-P energy: -11.348 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -31.225 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -18.120 Dist. restrs. and SS energy: 1.399 (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: 74 Temperature: 0.900000 Total energy: -547.836065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.836065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.166556 (E_RNA) where: Base-Base interactions energy: -385.899 where: short stacking energy: -171.222 Base-Backbone interact. energy: -0.726 local terms energy: -167.542169 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -33.618 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 6.330 (S_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: -532.505553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.505553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.538722 (E_RNA) where: Base-Base interactions energy: -367.144 where: short stacking energy: -146.817 Base-Backbone interact. energy: -0.824 local terms energy: -171.570897 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 7.033 (S_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: 74 Temperature: 1.000000 Total energy: -512.988766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.988766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.873499 (E_RNA) where: Base-Base interactions energy: -374.427 where: short stacking energy: -163.577 Base-Backbone interact. energy: 0.073 local terms energy: -146.519512 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 7.885 (S_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: -509.399046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.399046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.872167 (E_RNA) where: Base-Base interactions energy: -351.032 where: short stacking energy: -158.924 Base-Backbone interact. energy: -1.383 local terms energy: -162.458018 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 5.473 (S_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: 74 Temperature: 1.100000 Total energy: -474.300500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.300500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.168139 (E_RNA) where: Base-Base interactions energy: -334.690 where: short stacking energy: -138.259 Base-Backbone interact. energy: -0.355 local terms energy: -148.123750 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -39.748 Dist. restrs. and SS energy: 8.868 (S_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: 74 Temperature: 1.150000 Total energy: -448.077676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.077676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.577962 (E_RNA) where: Base-Base interactions energy: -304.656 where: short stacking energy: -140.951 Base-Backbone interact. energy: -0.898 local terms energy: -148.023202 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: 5.500 (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: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -448.542970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.542970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.600342 (E_RNA) where: Base-Base interactions energy: -325.586 where: short stacking energy: -139.196 Base-Backbone interact. energy: -0.016 local terms energy: -129.998146 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -39.977 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -428.678316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.678316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.020135 (E_RNA) where: Base-Base interactions energy: -287.779 where: short stacking energy: -131.150 Base-Backbone interact. energy: -0.319 local terms energy: -143.921972 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -21.302 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 3.342 (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: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -389.121487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.121487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.122182 (E_RNA) where: Base-Base interactions energy: -270.865 where: short stacking energy: -109.739 Base-Backbone interact. energy: -0.620 local terms energy: -118.636758 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 1.001 (S_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: 74 Temperature: 1.350000 Total energy: -342.777426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.777426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.376318 (E_RNA) where: Base-Base interactions energy: -239.876 where: short stacking energy: -91.628 Base-Backbone interact. energy: -1.002 local terms energy: -107.497595 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 5.599 (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: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -538.954333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.954333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.137426 (E_RNA) where: Base-Base interactions energy: -385.105 where: short stacking energy: -163.075 Base-Backbone interact. energy: -0.017 local terms energy: -161.014987 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -44.354 Dist. restrs. and SS energy: 7.183 (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: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -519.237500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.237500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.515015 (E_RNA) where: Base-Base interactions energy: -372.586 where: short stacking energy: -165.905 Base-Backbone interact. energy: -0.530 local terms energy: -151.398944 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -37.007 flat angles P-C4'-P energy: -13.008 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 5.278 (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: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -522.331898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.331898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.317478 (E_RNA) where: Base-Base interactions energy: -369.542 where: short stacking energy: -148.899 Base-Backbone interact. energy: -0.306 local terms energy: -159.470079 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -34.868 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -43.379 Dist. restrs. and SS energy: 6.986 (S_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: 75 Temperature: 1.050000 Total energy: -480.514542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.514542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.629748 (E_RNA) where: Base-Base interactions energy: -346.594 where: short stacking energy: -145.893 Base-Backbone interact. energy: -0.550 local terms energy: -138.485253 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -21.451 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -492.915390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.915390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.973156 (E_RNA) where: Base-Base interactions energy: -347.595 where: short stacking energy: -145.946 Base-Backbone interact. energy: -0.115 local terms energy: -148.262971 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -450.780670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.780670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.629303 (E_RNA) where: Base-Base interactions energy: -325.428 where: short stacking energy: -140.008 Base-Backbone interact. energy: -0.436 local terms energy: -130.765484 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -38.848 Dist. restrs. and SS energy: 5.849 (S_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: 75 Temperature: 1.200000 Total energy: -447.887340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.887340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.380858 (E_RNA) where: Base-Base interactions energy: -321.572 where: short stacking energy: -135.317 Base-Backbone interact. energy: 0.479 local terms energy: -133.287794 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -40.173 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -388.294958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.294958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.970590 (E_RNA) where: Base-Base interactions energy: -266.073 where: short stacking energy: -115.652 Base-Backbone interact. energy: -0.420 local terms energy: -124.477306 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -27.550 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -28.044 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -396.245067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.245067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.394364 (E_RNA) where: Base-Base interactions energy: -274.982 where: short stacking energy: -108.629 Base-Backbone interact. energy: -0.431 local terms energy: -121.981336 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -356.321695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.321695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.840560 (E_RNA) where: Base-Base interactions energy: -242.577 where: short stacking energy: -98.400 Base-Backbone interact. energy: -1.434 local terms energy: -114.829904 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -30.342 Dist. restrs. and SS energy: 2.519 (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: 76 Temperature: 0.900000 Total energy: -533.539923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.539923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.084496 (E_RNA) where: Base-Base interactions energy: -371.806 where: short stacking energy: -156.482 Base-Backbone interact. energy: -0.173 local terms energy: -167.105795 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -523.945670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.945670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.661281 (E_RNA) where: Base-Base interactions energy: -366.921 where: short stacking energy: -160.870 Base-Backbone interact. energy: -0.717 local terms energy: -161.022507 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -523.968802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.968802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.230888 (E_RNA) where: Base-Base interactions energy: -367.996 where: short stacking energy: -152.318 Base-Backbone interact. energy: -0.049 local terms energy: -162.186633 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -487.508649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.508649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.929545 (E_RNA) where: Base-Base interactions energy: -340.473 where: short stacking energy: -147.127 Base-Backbone interact. energy: -0.058 local terms energy: -153.398933 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -42.123 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -498.504543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.504543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.114970 (E_RNA) where: Base-Base interactions energy: -353.571 where: short stacking energy: -146.552 Base-Backbone interact. energy: -0.575 local terms energy: -149.969185 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 5.610 (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: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -449.549117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.549117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.052491 (E_RNA) where: Base-Base interactions energy: -321.254 where: short stacking energy: -138.946 Base-Backbone interact. energy: -0.071 local terms energy: -133.728236 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 5.503 (S_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: 76 Temperature: 1.200000 Total energy: -431.694340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.694340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.496200 (E_RNA) where: Base-Base interactions energy: -309.411 where: short stacking energy: -140.386 Base-Backbone interact. energy: 0.568 local terms energy: -129.653348 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -400.345898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.345898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.560517 (E_RNA) where: Base-Base interactions energy: -277.938 where: short stacking energy: -117.393 Base-Backbone interact. energy: -0.169 local terms energy: -128.454027 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -355.217987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.217987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.619406 (E_RNA) where: Base-Base interactions energy: -253.214 where: short stacking energy: -112.778 Base-Backbone interact. energy: -0.406 local terms energy: -104.999861 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 3.401 (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: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -371.053384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.053384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.699567 (E_RNA) where: Base-Base interactions energy: -259.983 where: short stacking energy: -119.290 Base-Backbone interact. energy: -1.496 local terms energy: -112.220820 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 2.646 (S_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: 77 Temperature: 0.900000 Total energy: -545.292430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.292430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.000294 (E_RNA) where: Base-Base interactions energy: -381.738 where: short stacking energy: -162.850 Base-Backbone interact. energy: -1.716 local terms energy: -169.546656 where: bonds (distance) C4'-P energy: -30.228 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 7.708 (S_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: 77 Temperature: 0.950000 Total energy: -533.768462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.768462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.187393 (E_RNA) where: Base-Base interactions energy: -379.979 where: short stacking energy: -150.934 Base-Backbone interact. energy: -0.102 local terms energy: -156.106206 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -41.903 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -518.620000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.620000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.020356 (E_RNA) where: Base-Base interactions energy: -372.040 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.133 local terms energy: -152.846706 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 6.400 (S_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: 77 Temperature: 1.050000 Total energy: -513.911225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.911225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.854882 (E_RNA) where: Base-Base interactions energy: -360.698 where: short stacking energy: -158.603 Base-Backbone interact. energy: -0.024 local terms energy: -157.132589 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -48.342 Dist. restrs. and SS energy: 3.944 (S_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: 77 Temperature: 1.100000 Total energy: -465.481537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.481537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.247467 (E_RNA) where: Base-Base interactions energy: -323.344 where: short stacking energy: -142.130 Base-Backbone interact. energy: -0.602 local terms energy: -147.300979 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 5.766 (S_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: 77 Temperature: 1.150000 Total energy: -466.424587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.424587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.309111 (E_RNA) where: Base-Base interactions energy: -323.681 where: short stacking energy: -147.453 Base-Backbone interact. energy: 0.708 local terms energy: -149.336810 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -46.384 Dist. restrs. and SS energy: 5.885 (S_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: 77 Temperature: 1.200000 Total energy: -450.638523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.638523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.364402 (E_RNA) where: Base-Base interactions energy: -319.247 where: short stacking energy: -128.321 Base-Backbone interact. energy: -0.346 local terms energy: -137.771280 where: bonds (distance) C4'-P energy: -34.489 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 6.726 (S_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: -430.023856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.023856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.151162 (E_RNA) where: Base-Base interactions energy: -297.097 where: short stacking energy: -131.604 Base-Backbone interact. energy: -0.099 local terms energy: -133.954504 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 1.127 (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: 77 Temperature: 1.300000 Total energy: -366.050838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.050838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.422753 (E_RNA) where: Base-Base interactions energy: -256.366 where: short stacking energy: -110.677 Base-Backbone interact. energy: -1.668 local terms energy: -113.389208 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 5.372 (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: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -345.200999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.200999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.517197 (E_RNA) where: Base-Base interactions energy: -247.159 where: short stacking energy: -101.312 Base-Backbone interact. energy: 0.437 local terms energy: -102.794854 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -8.779 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 4.316 (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: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -540.942898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.942898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.700751 (E_RNA) where: Base-Base interactions energy: -377.779 where: short stacking energy: -162.146 Base-Backbone interact. energy: -0.144 local terms energy: -167.777207 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 4.758 (S_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: 78 Temperature: 0.950000 Total energy: -532.685912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.685912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.197047 (E_RNA) where: Base-Base interactions energy: -378.349 where: short stacking energy: -162.674 Base-Backbone interact. energy: -0.865 local terms energy: -157.982379 where: bonds (distance) C4'-P energy: -23.350 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -44.648 Dist. restrs. and SS energy: 4.511 (S_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: 78 Temperature: 1.000000 Total energy: -528.164104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.164104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.652567 (E_RNA) where: Base-Base interactions energy: -378.143 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.364 local terms energy: -156.145455 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 6.488 (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: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -522.604475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.604475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.287653 (E_RNA) where: Base-Base interactions energy: -377.427 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.477 local terms energy: -151.383485 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -42.352 Dist. restrs. and SS energy: 6.683 (S_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: 78 Temperature: 1.100000 Total energy: -489.503384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.503384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.555513 (E_RNA) where: Base-Base interactions energy: -338.936 where: short stacking energy: -151.730 Base-Backbone interact. energy: -0.906 local terms energy: -154.713286 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -454.233535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.233535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.974695 (E_RNA) where: Base-Base interactions energy: -321.429 where: short stacking energy: -141.358 Base-Backbone interact. energy: -0.182 local terms energy: -140.364182 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 7.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -468.159244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.159244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.369407 (E_RNA) where: Base-Base interactions energy: -326.158 where: short stacking energy: -132.499 Base-Backbone interact. energy: -0.059 local terms energy: -147.152575 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 5.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -436.093062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.093062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.873734 (E_RNA) where: Base-Base interactions energy: -315.815 where: short stacking energy: -133.266 Base-Backbone interact. energy: -0.202 local terms energy: -129.857250 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -37.965 Dist. restrs. and SS energy: 9.781 (S_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: 78 Temperature: 1.300000 Total energy: -356.711884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.711884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.198744 (E_RNA) where: Base-Base interactions energy: -236.131 where: short stacking energy: -99.216 Base-Backbone interact. energy: -0.219 local terms energy: -121.848976 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -27.302 Dist. restrs. and SS energy: 1.487 (S_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: -374.262735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.262735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.457302 (E_RNA) where: Base-Base interactions energy: -252.885 where: short stacking energy: -106.043 Base-Backbone interact. energy: 0.412 local terms energy: -125.983531 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 4.195 (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: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -543.537949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.537949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.878034 (E_RNA) where: Base-Base interactions energy: -379.350 where: short stacking energy: -153.188 Base-Backbone interact. energy: -0.444 local terms energy: -170.084207 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 6.340 (S_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: 79 Temperature: 0.950000 Total energy: -525.016847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.016847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.742905 (E_RNA) where: Base-Base interactions energy: -373.828 where: short stacking energy: -162.037 Base-Backbone interact. energy: -1.026 local terms energy: -154.888563 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -47.275 Dist. restrs. and SS energy: 4.726 (S_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: 79 Temperature: 1.000000 Total energy: -529.320139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.320139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.849688 (E_RNA) where: Base-Base interactions energy: -377.001 where: short stacking energy: -159.468 Base-Backbone interact. energy: -0.320 local terms energy: -158.528781 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -32.134 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -45.757 Dist. restrs. and SS energy: 6.530 (S_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: 79 Temperature: 1.050000 Total energy: -479.297479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.297479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.826831 (E_RNA) where: Base-Base interactions energy: -325.858 where: short stacking energy: -149.225 Base-Backbone interact. energy: -0.038 local terms energy: -159.931518 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 6.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -508.594123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.594123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.380506 (E_RNA) where: Base-Base interactions energy: -362.247 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.178 local terms energy: -152.955760 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -44.409 Dist. restrs. and SS energy: 6.786 (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: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -472.781252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.781252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.144810 (E_RNA) where: Base-Base interactions energy: -338.901 where: short stacking energy: -130.891 Base-Backbone interact. energy: -0.759 local terms energy: -137.484644 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 4.364 (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: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -435.884355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.884355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.760177 (E_RNA) where: Base-Base interactions energy: -295.917 where: short stacking energy: -134.504 Base-Backbone interact. energy: -0.980 local terms energy: -144.863913 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -35.057 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -379.734632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.734632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.400559 (E_RNA) where: Base-Base interactions energy: -264.277 where: short stacking energy: -107.304 Base-Backbone interact. energy: -0.750 local terms energy: -116.373618 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 1.666 (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: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -431.796357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.796357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.174658 (E_RNA) where: Base-Base interactions energy: -308.955 where: short stacking energy: -140.351 Base-Backbone interact. energy: -0.783 local terms energy: -130.437174 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 8.378 (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: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -376.209285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.209285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.679878 (E_RNA) where: Base-Base interactions energy: -272.646 where: short stacking energy: -118.056 Base-Backbone interact. energy: 0.347 local terms energy: -106.381522 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 2.471 (S_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: 80 Temperature: 0.900000 Total energy: -552.535382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.535382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.638952 (E_RNA) where: Base-Base interactions energy: -397.448 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.105 local terms energy: -161.085502 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -34.999 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -45.025 Dist. restrs. and SS energy: 6.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -527.808685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.808685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.610185 (E_RNA) where: Base-Base interactions energy: -371.275 where: short stacking energy: -155.856 Base-Backbone interact. energy: -0.572 local terms energy: -160.763698 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 4.801 (S_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: 80 Temperature: 1.000000 Total energy: -506.881256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.881256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.900900 (E_RNA) where: Base-Base interactions energy: -354.179 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.193 local terms energy: -159.528036 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -43.797 Dist. restrs. and SS energy: 7.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -470.144959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.144959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.699565 (E_RNA) where: Base-Base interactions energy: -330.163 where: short stacking energy: -143.564 Base-Backbone interact. energy: 0.380 local terms energy: -146.917164 where: bonds (distance) C4'-P energy: -29.366 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -43.572 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -488.271326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.271326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.079338 (E_RNA) where: Base-Base interactions energy: -338.348 where: short stacking energy: -130.675 Base-Backbone interact. energy: -0.136 local terms energy: -153.594874 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -39.604 Dist. restrs. and SS energy: 3.808 (S_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: 80 Temperature: 1.150000 Total energy: -492.204853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.204853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.949707 (E_RNA) where: Base-Base interactions energy: -352.612 where: short stacking energy: -140.362 Base-Backbone interact. energy: -0.496 local terms energy: -144.841284 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -46.084 Dist. restrs. and SS energy: 5.745 (S_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: 80 Temperature: 1.200000 Total energy: -447.753105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.753105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.413541 (E_RNA) where: Base-Base interactions energy: -316.321 where: short stacking energy: -125.159 Base-Backbone interact. energy: -0.309 local terms energy: -136.783882 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 5.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -371.454322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.454322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.585241 (E_RNA) where: Base-Base interactions energy: -249.011 where: short stacking energy: -101.406 Base-Backbone interact. energy: -0.608 local terms energy: -123.966074 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -21.320 Dist. restrs. and SS energy: 2.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -424.388099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.388099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.501182 (E_RNA) where: Base-Base interactions energy: -296.878 where: short stacking energy: -129.217 Base-Backbone interact. energy: -0.317 local terms energy: -133.306421 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -34.500 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -382.252973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.252973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.500438 (E_RNA) where: Base-Base interactions energy: -266.377 where: short stacking energy: -109.047 Base-Backbone interact. energy: -0.035 local terms energy: -119.088437 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -29.547 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 3.247 (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: 81 Temperature: 0.900000 Total energy: -541.962124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.962124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.840250 (E_RNA) where: Base-Base interactions energy: -381.260 where: short stacking energy: -165.732 Base-Backbone interact. energy: -0.980 local terms energy: -165.600753 where: bonds (distance) C4'-P energy: -33.471 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 5.878 (S_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: 81 Temperature: 0.950000 Total energy: -528.450685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.450685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.023042 (E_RNA) where: Base-Base interactions energy: -371.708 where: short stacking energy: -152.025 Base-Backbone interact. energy: -0.447 local terms energy: -161.868164 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -47.072 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -529.202513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.202513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.225138 (E_RNA) where: Base-Base interactions energy: -379.259 where: short stacking energy: -158.907 Base-Backbone interact. energy: -0.410 local terms energy: -154.556067 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -516.406901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.406901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.608747 (E_RNA) where: Base-Base interactions energy: -361.025 where: short stacking energy: -153.825 Base-Backbone interact. energy: -0.197 local terms energy: -161.386370 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 6.202 (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: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -473.878999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.878999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.280609 (E_RNA) where: Base-Base interactions energy: -336.907 where: short stacking energy: -149.919 Base-Backbone interact. energy: 3.167 local terms energy: -145.540688 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 5.402 (S_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: 81 Temperature: 1.150000 Total energy: -458.485310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.485310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.843771 (E_RNA) where: Base-Base interactions energy: -326.711 where: short stacking energy: -136.862 Base-Backbone interact. energy: 1.397 local terms energy: -139.530290 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -450.336269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.336269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.914639 (E_RNA) where: Base-Base interactions energy: -332.027 where: short stacking energy: -137.871 Base-Backbone interact. energy: -0.124 local terms energy: -121.762934 where: bonds (distance) C4'-P energy: -17.976 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 3.578 (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: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -423.973328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.973328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.078221 (E_RNA) where: Base-Base interactions energy: -293.931 where: short stacking energy: -124.644 Base-Backbone interact. energy: -2.282 local terms energy: -133.865876 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -31.983 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -379.529870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.529870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.212072 (E_RNA) where: Base-Base interactions energy: -266.667 where: short stacking energy: -107.501 Base-Backbone interact. energy: 0.014 local terms energy: -116.558688 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -18.904 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -370.558060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.558060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.884878 (E_RNA) where: Base-Base interactions energy: -245.383 where: short stacking energy: -112.963 Base-Backbone interact. energy: -0.805 local terms energy: -126.697143 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -24.952 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -546.379739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.379739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.956911 (E_RNA) where: Base-Base interactions energy: -380.938 where: short stacking energy: -159.688 Base-Backbone interact. energy: -0.441 local terms energy: -170.578436 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 5.577 (S_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: 82 Temperature: 0.950000 Total energy: -522.975586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.975586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.216587 (E_RNA) where: Base-Base interactions energy: -373.658 where: short stacking energy: -157.203 Base-Backbone interact. energy: -0.155 local terms energy: -158.403866 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 9.241 (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: 6 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -523.819806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.819806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.666698 (E_RNA) where: Base-Base interactions energy: -369.840 where: short stacking energy: -151.839 Base-Backbone interact. energy: -0.669 local terms energy: -160.157721 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -506.523121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.523121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.436283 (E_RNA) where: Base-Base interactions energy: -362.860 where: short stacking energy: -146.582 Base-Backbone interact. energy: -0.919 local terms energy: -151.656831 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -47.197 Dist. restrs. and SS energy: 8.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -505.954651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.954651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.611320 (E_RNA) where: Base-Base interactions energy: -355.232 where: short stacking energy: -143.252 Base-Backbone interact. energy: -0.682 local terms energy: -155.697457 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 5.657 (S_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: 82 Temperature: 1.150000 Total energy: -478.822235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.822235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.049867 (E_RNA) where: Base-Base interactions energy: -336.234 where: short stacking energy: -137.899 Base-Backbone interact. energy: -0.092 local terms energy: -149.723791 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 7.228 (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: 82 Temperature: 1.200000 Total energy: -471.825072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.825072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.499104 (E_RNA) where: Base-Base interactions energy: -333.822 where: short stacking energy: -148.147 Base-Backbone interact. energy: -0.060 local terms energy: -141.617390 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 3.674 (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: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -451.514826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.514826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.421662 (E_RNA) where: Base-Base interactions energy: -315.561 where: short stacking energy: -132.483 Base-Backbone interact. energy: -0.409 local terms energy: -140.451799 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -40.991 Dist. restrs. and SS energy: 4.907 (S_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: 82 Temperature: 1.300000 Total energy: -374.872474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.872474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.757045 (E_RNA) where: Base-Base interactions energy: -257.283 where: short stacking energy: -112.530 Base-Backbone interact. energy: 1.523 local terms energy: -121.996803 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -26.136 Dist. restrs. and SS energy: 2.885 (S_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: 82 Temperature: 1.350000 Total energy: -369.404568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.404568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.942202 (E_RNA) where: Base-Base interactions energy: -272.367 where: short stacking energy: -111.476 Base-Backbone interact. energy: -0.837 local terms energy: -98.738540 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -12.011 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -549.594108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.594108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.182417 (E_RNA) where: Base-Base interactions energy: -400.641 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.020 local terms energy: -154.521649 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 5.588 (S_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: -531.337733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.337733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.163612 (E_RNA) where: Base-Base interactions energy: -377.279 where: short stacking energy: -151.498 Base-Backbone interact. energy: -0.916 local terms energy: -158.967943 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 5.826 (S_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: 83 Temperature: 1.000000 Total energy: -523.628288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.628288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.277299 (E_RNA) where: Base-Base interactions energy: -376.591 where: short stacking energy: -155.233 Base-Backbone interact. energy: -0.270 local terms energy: -153.416661 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -501.406191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.406191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.239125 (E_RNA) where: Base-Base interactions energy: -338.871 where: short stacking energy: -146.677 Base-Backbone interact. energy: -0.243 local terms energy: -166.125111 where: bonds (distance) C4'-P energy: -28.713 bonds (distance) P-C4' energy: -35.948 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 3.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -476.983868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.983868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.706397 (E_RNA) where: Base-Base interactions energy: -337.469 where: short stacking energy: -147.357 Base-Backbone interact. energy: -0.740 local terms energy: -147.497435 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 8.723 (S_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: 83 Temperature: 1.150000 Total energy: -488.948093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.948093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.478115 (E_RNA) where: Base-Base interactions energy: -356.512 where: short stacking energy: -151.385 Base-Backbone interact. energy: -1.357 local terms energy: -136.608886 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -465.047740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.047740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.754347 (E_RNA) where: Base-Base interactions energy: -326.230 where: short stacking energy: -139.001 Base-Backbone interact. energy: -0.284 local terms energy: -146.240255 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -43.322 Dist. restrs. and SS energy: 7.707 (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: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -438.413737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.413737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.785955 (E_RNA) where: Base-Base interactions energy: -306.441 where: short stacking energy: -128.025 Base-Backbone interact. energy: 0.114 local terms energy: -138.459037 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -33.932 Dist. restrs. and SS energy: 6.372 (S_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: 83 Temperature: 1.300000 Total energy: -346.959166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.959166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.261251 (E_RNA) where: Base-Base interactions energy: -251.425 where: short stacking energy: -96.008 Base-Backbone interact. energy: -0.155 local terms energy: -98.681446 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -19.070 Dist. restrs. and SS energy: 3.302 (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: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -340.438352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.438352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.847389 (E_RNA) where: Base-Base interactions energy: -227.966 where: short stacking energy: -95.917 Base-Backbone interact. energy: 0.943 local terms energy: -119.823834 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 6.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -536.879449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.879449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.593865 (E_RNA) where: Base-Base interactions energy: -375.509 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.749 local terms energy: -166.336151 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 5.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -544.172419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.172419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.887946 (E_RNA) where: Base-Base interactions energy: -393.224 where: short stacking energy: -160.702 Base-Backbone interact. energy: 0.097 local terms energy: -155.760468 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 4.716 (S_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: 84 Temperature: 1.000000 Total energy: -532.510165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.510165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.980727 (E_RNA) where: Base-Base interactions energy: -377.048 where: short stacking energy: -156.963 Base-Backbone interact. energy: -0.358 local terms energy: -160.574678 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -47.652 Dist. restrs. and SS energy: 5.471 (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: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -516.325797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.325797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.554931 (E_RNA) where: Base-Base interactions energy: -366.688 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.091 local terms energy: -156.776041 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -47.221 Dist. restrs. and SS energy: 7.229 (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: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -481.960349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.960349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.588364 (E_RNA) where: Base-Base interactions energy: -347.277 where: short stacking energy: -137.500 Base-Backbone interact. energy: -1.214 local terms energy: -141.097309 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -40.748 Dist. restrs. and SS energy: 7.628 (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: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -484.001947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.001947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.985263 (E_RNA) where: Base-Base interactions energy: -341.850 where: short stacking energy: -147.940 Base-Backbone interact. energy: -0.981 local terms energy: -148.154376 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -33.882 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -43.335 Dist. restrs. and SS energy: 6.983 (S_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: -450.478440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.478440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.147329 (E_RNA) where: Base-Base interactions energy: -313.035 where: short stacking energy: -123.397 Base-Backbone interact. energy: -2.376 local terms energy: -138.736027 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -453.998487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.998487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.439568 (E_RNA) where: Base-Base interactions energy: -322.071 where: short stacking energy: -145.975 Base-Backbone interact. energy: -0.466 local terms energy: -136.902733 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -29.847 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -353.301941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.301941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.336513 (E_RNA) where: Base-Base interactions energy: -248.319 where: short stacking energy: -97.918 Base-Backbone interact. energy: -0.305 local terms energy: -108.712526 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -13.898 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -371.940300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.940300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.659620 (E_RNA) where: Base-Base interactions energy: -253.462 where: short stacking energy: -108.870 Base-Backbone interact. energy: -0.588 local terms energy: -121.609106 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 3.719 (S_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: -543.025170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.025170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.184084 (E_RNA) where: Base-Base interactions energy: -375.653 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.362 local terms energy: -172.169180 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -37.037 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -26.237 tors. eta vs tors. theta energy: -50.323 Dist. restrs. and SS energy: 5.159 (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: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -544.939012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.939012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.763954 (E_RNA) where: Base-Base interactions energy: -397.557 where: short stacking energy: -168.524 Base-Backbone interact. energy: -0.142 local terms energy: -154.064167 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 6.825 (S_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: 85 Temperature: 1.000000 Total energy: -514.222185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.222185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.236083 (E_RNA) where: Base-Base interactions energy: -359.380 where: short stacking energy: -143.892 Base-Backbone interact. energy: -0.251 local terms energy: -158.604991 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -463.347952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.347952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.236635 (E_RNA) where: Base-Base interactions energy: -325.281 where: short stacking energy: -141.324 Base-Backbone interact. energy: -1.150 local terms energy: -143.805576 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 6.889 (S_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: 85 Temperature: 1.100000 Total energy: -474.257246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.257246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.131658 (E_RNA) where: Base-Base interactions energy: -342.985 where: short stacking energy: -146.611 Base-Backbone interact. energy: -0.513 local terms energy: -136.634370 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -37.515 Dist. restrs. and SS energy: 5.874 (S_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: 85 Temperature: 1.150000 Total energy: -465.899549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.899549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.278492 (E_RNA) where: Base-Base interactions energy: -336.979 where: short stacking energy: -135.748 Base-Backbone interact. energy: -0.073 local terms energy: -133.227088 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 4.379 (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: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -469.055066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.055066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.349664 (E_RNA) where: Base-Base interactions energy: -340.129 where: short stacking energy: -124.373 Base-Backbone interact. energy: -0.254 local terms energy: -132.966602 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -447.655676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.655676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.776555 (E_RNA) where: Base-Base interactions energy: -317.539 where: short stacking energy: -148.677 Base-Backbone interact. energy: -0.474 local terms energy: -135.763588 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -18.915 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 6.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -344.834192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.834192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.039882 (E_RNA) where: Base-Base interactions energy: -243.243 where: short stacking energy: -96.568 Base-Backbone interact. energy: -0.614 local terms energy: -106.183446 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -21.265 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -373.130624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.130624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.206254 (E_RNA) where: Base-Base interactions energy: -262.294 where: short stacking energy: -106.800 Base-Backbone interact. energy: 0.529 local terms energy: -114.441139 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -545.472749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.472749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.100142 (E_RNA) where: Base-Base interactions energy: -391.420 where: short stacking energy: -158.848 Base-Backbone interact. energy: -0.102 local terms energy: -161.578651 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -44.094 Dist. restrs. and SS energy: 7.627 (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: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -538.079229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.079229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.379877 (E_RNA) where: Base-Base interactions energy: -375.374 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.672 local terms energy: -168.334124 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -48.696 Dist. restrs. and SS energy: 6.301 (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: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -518.315341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.315341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.577388 (E_RNA) where: Base-Base interactions energy: -369.630 where: short stacking energy: -160.564 Base-Backbone interact. energy: -0.160 local terms energy: -154.787276 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -25.679 tors. eta vs tors. theta energy: -45.979 Dist. restrs. and SS energy: 6.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -475.574265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.574265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.226671 (E_RNA) where: Base-Base interactions energy: -331.819 where: short stacking energy: -145.746 Base-Backbone interact. energy: -0.331 local terms energy: -150.076947 where: bonds (distance) C4'-P energy: -32.044 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 6.652 (S_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: 86 Temperature: 1.100000 Total energy: -471.814626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.814626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.470589 (E_RNA) where: Base-Base interactions energy: -329.417 where: short stacking energy: -144.895 Base-Backbone interact. energy: -1.519 local terms energy: -148.534121 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 7.656 (S_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: 86 Temperature: 1.150000 Total energy: -487.650276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.650276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.134330 (E_RNA) where: Base-Base interactions energy: -354.778 where: short stacking energy: -152.424 Base-Backbone interact. energy: -0.452 local terms energy: -136.903912 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -41.427 Dist. restrs. and SS energy: 4.484 (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: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -440.061908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.061908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.254602 (E_RNA) where: Base-Base interactions energy: -332.073 where: short stacking energy: -132.535 Base-Backbone interact. energy: -0.445 local terms energy: -114.736613 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 7.193 (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: 4 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -461.204615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.204615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.452901 (E_RNA) where: Base-Base interactions energy: -318.205 where: short stacking energy: -131.081 Base-Backbone interact. energy: -0.592 local terms energy: -146.656153 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -399.671272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.671272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.251030 (E_RNA) where: Base-Base interactions energy: -281.200 where: short stacking energy: -108.168 Base-Backbone interact. energy: 0.101 local terms energy: -120.151640 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -30.714 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -344.806402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.806402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.553347 (E_RNA) where: Base-Base interactions energy: -239.578 where: short stacking energy: -95.357 Base-Backbone interact. energy: -1.139 local terms energy: -108.835611 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -6.001 tors. eta vs tors. theta energy: -23.316 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -537.129659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.129659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.217536 (E_RNA) where: Base-Base interactions energy: -377.323 where: short stacking energy: -147.009 Base-Backbone interact. energy: -0.467 local terms energy: -163.427436 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -40.338 Dist. restrs. and SS energy: 4.088 (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: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -525.108646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.108646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.545874 (E_RNA) where: Base-Base interactions energy: -379.915 where: short stacking energy: -147.769 Base-Backbone interact. energy: -0.110 local terms energy: -149.521427 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 4.437 (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: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -520.231521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.231521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.381225 (E_RNA) where: Base-Base interactions energy: -374.166 where: short stacking energy: -154.564 Base-Backbone interact. energy: -0.746 local terms energy: -149.468749 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -44.397 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -495.555870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.555870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.322255 (E_RNA) where: Base-Base interactions energy: -348.455 where: short stacking energy: -151.799 Base-Backbone interact. energy: 4.092 local terms energy: -158.959834 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -41.789 Dist. restrs. and SS energy: 7.766 (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: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -470.853366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.853366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.861984 (E_RNA) where: Base-Base interactions energy: -325.717 where: short stacking energy: -144.049 Base-Backbone interact. energy: -0.046 local terms energy: -151.099750 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -456.736234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.736234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.583280 (E_RNA) where: Base-Base interactions energy: -314.012 where: short stacking energy: -124.865 Base-Backbone interact. energy: -0.256 local terms energy: -147.315583 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -41.644 Dist. restrs. and SS energy: 4.847 (S_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: 87 Temperature: 1.200000 Total energy: -444.557791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.557791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.425692 (E_RNA) where: Base-Base interactions energy: -317.257 where: short stacking energy: -127.469 Base-Backbone interact. energy: -0.568 local terms energy: -130.601083 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -25.264 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -33.212 Dist. restrs. and SS energy: 3.868 (S_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: 87 Temperature: 1.250000 Total energy: -436.004785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.004785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.489652 (E_RNA) where: Base-Base interactions energy: -310.716 where: short stacking energy: -125.465 Base-Backbone interact. energy: -0.337 local terms energy: -132.436219 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 7.485 (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: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -396.882546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.882546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.570627 (E_RNA) where: Base-Base interactions energy: -283.925 where: short stacking energy: -117.083 Base-Backbone interact. energy: -0.544 local terms energy: -114.101486 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -353.802301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.802301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.162248 (E_RNA) where: Base-Base interactions energy: -257.432 where: short stacking energy: -107.320 Base-Backbone interact. energy: -0.514 local terms energy: -102.215742 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -17.721 Dist. restrs. and SS energy: 6.360 (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: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -541.863503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.863503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.006868 (E_RNA) where: Base-Base interactions energy: -385.358 where: short stacking energy: -151.236 Base-Backbone interact. energy: -1.009 local terms energy: -161.639705 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -46.315 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -535.360567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.360567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.432262 (E_RNA) where: Base-Base interactions energy: -376.862 where: short stacking energy: -157.477 Base-Backbone interact. energy: -0.025 local terms energy: -163.544628 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 5.072 (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: 88 Temperature: 1.000000 Total energy: -522.009762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.009762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.070041 (E_RNA) where: Base-Base interactions energy: -372.226 where: short stacking energy: -140.914 Base-Backbone interact. energy: -0.398 local terms energy: -156.446019 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -25.207 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 7.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -490.262211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.262211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.519817 (E_RNA) where: Base-Base interactions energy: -360.053 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.084 local terms energy: -136.383362 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 6.258 (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: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -478.568635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.568635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.281496 (E_RNA) where: Base-Base interactions energy: -348.857 where: short stacking energy: -142.428 Base-Backbone interact. energy: 0.324 local terms energy: -134.748581 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -443.177959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.177959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.160083 (E_RNA) where: Base-Base interactions energy: -311.326 where: short stacking energy: -140.127 Base-Backbone interact. energy: -0.762 local terms energy: -139.072173 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 7.982 (S_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: 88 Temperature: 1.200000 Total energy: -438.890121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.890121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.569197 (E_RNA) where: Base-Base interactions energy: -321.993 where: short stacking energy: -129.413 Base-Backbone interact. energy: -0.412 local terms energy: -122.163737 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 5.679 (S_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: 88 Temperature: 1.250000 Total energy: -444.156933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.156933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.862421 (E_RNA) where: Base-Base interactions energy: -312.251 where: short stacking energy: -123.980 Base-Backbone interact. energy: -0.367 local terms energy: -138.244391 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 6.705 (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: 88 Temperature: 1.300000 Total energy: -386.513453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.513453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.516929 (E_RNA) where: Base-Base interactions energy: -270.653 where: short stacking energy: -119.516 Base-Backbone interact. energy: 0.128 local terms energy: -120.991202 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -30.361 Dist. restrs. and SS energy: 5.003 (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: 88 Temperature: 1.350000 Total energy: -371.895334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.895334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.821928 (E_RNA) where: Base-Base interactions energy: -263.966 where: short stacking energy: -113.871 Base-Backbone interact. energy: -0.232 local terms energy: -109.624732 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 1.927 (S_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: 89 Temperature: 0.900000 Total energy: -538.806943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.806943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.153382 (E_RNA) where: Base-Base interactions energy: -386.386 where: short stacking energy: -156.243 Base-Backbone interact. energy: -0.612 local terms energy: -157.155800 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -41.725 Dist. restrs. and SS energy: 5.346 (S_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: 89 Temperature: 0.950000 Total energy: -530.544962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.544962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.557977 (E_RNA) where: Base-Base interactions energy: -377.296 where: short stacking energy: -155.932 Base-Backbone interact. energy: -0.068 local terms energy: -159.193822 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -45.998 Dist. restrs. and SS energy: 6.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -510.275382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.275382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.672034 (E_RNA) where: Base-Base interactions energy: -367.624 where: short stacking energy: -152.943 Base-Backbone interact. energy: -0.094 local terms energy: -148.953551 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -44.881 Dist. restrs. and SS energy: 6.397 (S_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: 89 Temperature: 1.050000 Total energy: -515.385290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.385290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.614332 (E_RNA) where: Base-Base interactions energy: -368.118 where: short stacking energy: -152.658 Base-Backbone interact. energy: -0.158 local terms energy: -151.338353 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 4.229 (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: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -467.380739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.380739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.749607 (E_RNA) where: Base-Base interactions energy: -332.272 where: short stacking energy: -132.610 Base-Backbone interact. energy: -0.030 local terms energy: -139.447531 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -32.966 Dist. restrs. and SS energy: 4.369 (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: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -451.384846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.384846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.562642 (E_RNA) where: Base-Base interactions energy: -319.714 where: short stacking energy: -145.259 Base-Backbone interact. energy: -0.028 local terms energy: -138.820612 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 7.178 (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: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -435.041682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.041682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.328370 (E_RNA) where: Base-Base interactions energy: -300.467 where: short stacking energy: -130.179 Base-Backbone interact. energy: -0.277 local terms energy: -141.583986 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 7.287 (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: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -441.980225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.980225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.930738 (E_RNA) where: Base-Base interactions energy: -315.833 where: short stacking energy: -133.281 Base-Backbone interact. energy: -0.066 local terms energy: -133.031395 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 6.951 (S_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: 89 Temperature: 1.300000 Total energy: -387.530467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.530467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.917739 (E_RNA) where: Base-Base interactions energy: -267.325 where: short stacking energy: -121.359 Base-Backbone interact. energy: 0.210 local terms energy: -121.802121 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -336.531464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.531464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.931320 (E_RNA) where: Base-Base interactions energy: -229.957 where: short stacking energy: -91.986 Base-Backbone interact. energy: -0.939 local terms energy: -109.035550 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -22.066 Dist. restrs. and SS energy: 3.400 (S_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: 90 Temperature: 0.900000 Total energy: -544.650469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.650469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.434837 (E_RNA) where: Base-Base interactions energy: -387.580 where: short stacking energy: -158.356 Base-Backbone interact. energy: -0.901 local terms energy: -160.954130 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 4.784 (S_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: 90 Temperature: 0.950000 Total energy: -531.786522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.786522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.939774 (E_RNA) where: Base-Base interactions energy: -365.108 where: short stacking energy: -150.020 Base-Backbone interact. energy: -0.033 local terms energy: -170.798818 where: bonds (distance) C4'-P energy: -33.019 bonds (distance) P-C4' energy: -34.933 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -43.839 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -510.945160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.945160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.509662 (E_RNA) where: Base-Base interactions energy: -346.745 where: short stacking energy: -156.523 Base-Backbone interact. energy: -0.341 local terms energy: -168.423332 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 4.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -502.660243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.660243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.574830 (E_RNA) where: Base-Base interactions energy: -359.864 where: short stacking energy: -144.677 Base-Backbone interact. energy: -0.269 local terms energy: -146.441931 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -44.985 Dist. restrs. and SS energy: 3.915 (S_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: 90 Temperature: 1.100000 Total energy: -464.158125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.158125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.836246 (E_RNA) where: Base-Base interactions energy: -323.764 where: short stacking energy: -147.480 Base-Backbone interact. energy: -0.362 local terms energy: -147.710442 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 7.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -456.136035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.136035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.132791 (E_RNA) where: Base-Base interactions energy: -333.962 where: short stacking energy: -142.747 Base-Backbone interact. energy: -0.939 local terms energy: -126.231989 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 4.997 (S_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: 90 Temperature: 1.200000 Total energy: -444.609747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.609747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.615799 (E_RNA) where: Base-Base interactions energy: -317.327 where: short stacking energy: -138.304 Base-Backbone interact. energy: -0.587 local terms energy: -131.701669 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -435.553651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.553651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.853546 (E_RNA) where: Base-Base interactions energy: -313.238 where: short stacking energy: -117.462 Base-Backbone interact. energy: -1.074 local terms energy: -125.541749 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -29.863 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -377.232551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.232551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.360505 (E_RNA) where: Base-Base interactions energy: -260.765 where: short stacking energy: -109.851 Base-Backbone interact. energy: 1.470 local terms energy: -122.065252 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -28.830 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -396.299606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.299606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.687078 (E_RNA) where: Base-Base interactions energy: -275.494 where: short stacking energy: -119.874 Base-Backbone interact. energy: -0.291 local terms energy: -121.901634 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -30.496 Dist. restrs. and SS energy: 1.387 (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: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -543.063569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.063569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.001905 (E_RNA) where: Base-Base interactions energy: -386.022 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.232 local terms energy: -162.747874 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 5.938 (S_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: 91 Temperature: 0.950000 Total energy: -534.297605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.297605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.805066 (E_RNA) where: Base-Base interactions energy: -378.712 where: short stacking energy: -159.072 Base-Backbone interact. energy: -0.273 local terms energy: -159.819722 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -520.305711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.305711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.558804 (E_RNA) where: Base-Base interactions energy: -351.424 where: short stacking energy: -155.182 Base-Backbone interact. energy: -0.109 local terms energy: -175.026028 where: bonds (distance) C4'-P energy: -33.719 bonds (distance) P-C4' energy: -33.401 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -51.549 Dist. restrs. and SS energy: 6.253 (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: 91 Temperature: 1.050000 Total energy: -506.528324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.528324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.296140 (E_RNA) where: Base-Base interactions energy: -361.163 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.041 local terms energy: -152.092159 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 6.768 (S_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: 91 Temperature: 1.100000 Total energy: -458.313288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.313288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.428349 (E_RNA) where: Base-Base interactions energy: -330.708 where: short stacking energy: -128.508 Base-Backbone interact. energy: -1.359 local terms energy: -131.362004 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -33.615 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -455.556497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.556497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.314119 (E_RNA) where: Base-Base interactions energy: -324.182 where: short stacking energy: -130.297 Base-Backbone interact. energy: -0.811 local terms energy: -137.321593 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -439.423233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.423233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.327882 (E_RNA) where: Base-Base interactions energy: -326.489 where: short stacking energy: -129.022 Base-Backbone interact. energy: -0.391 local terms energy: -116.447719 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 3.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -438.925221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.925221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.395592 (E_RNA) where: Base-Base interactions energy: -307.500 where: short stacking energy: -133.217 Base-Backbone interact. energy: -0.064 local terms energy: -139.831315 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 8.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -358.830218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.830218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.936278 (E_RNA) where: Base-Base interactions energy: -243.059 where: short stacking energy: -101.048 Base-Backbone interact. energy: -0.066 local terms energy: -118.811697 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -22.646 tors. eta vs tors. theta energy: -22.567 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -362.658359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.658359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.607563 (E_RNA) where: Base-Base interactions energy: -253.834 where: short stacking energy: -103.628 Base-Backbone interact. energy: -0.943 local terms energy: -111.830653 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -26.445 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -535.676199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.676199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.865470 (E_RNA) where: Base-Base interactions energy: -387.856 where: short stacking energy: -160.793 Base-Backbone interact. energy: -0.086 local terms energy: -152.923907 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -45.263 Dist. restrs. and SS energy: 5.189 (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: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -532.449493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.449493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.164748 (E_RNA) where: Base-Base interactions energy: -377.574 where: short stacking energy: -152.778 Base-Backbone interact. energy: -0.835 local terms energy: -158.755915 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -516.479123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.479123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.936327 (E_RNA) where: Base-Base interactions energy: -374.125 where: short stacking energy: -154.033 Base-Backbone interact. energy: -0.163 local terms energy: -148.647952 where: bonds (distance) C4'-P energy: -28.882 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 6.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -500.837978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.837978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.041219 (E_RNA) where: Base-Base interactions energy: -368.013 where: short stacking energy: -141.633 Base-Backbone interact. energy: 1.275 local terms energy: -137.303578 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -39.583 Dist. restrs. and SS energy: 3.203 (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: 8 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -481.731205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.731205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.316870 (E_RNA) where: Base-Base interactions energy: -347.033 where: short stacking energy: -145.415 Base-Backbone interact. energy: -0.109 local terms energy: -139.175281 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 4.586 (S_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: 92 Temperature: 1.150000 Total energy: -452.988895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.988895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.928053 (E_RNA) where: Base-Base interactions energy: -315.903 where: short stacking energy: -130.533 Base-Backbone interact. energy: -0.856 local terms energy: -141.168902 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -45.270 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: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -452.664226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.664226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.701666 (E_RNA) where: Base-Base interactions energy: -325.283 where: short stacking energy: -133.673 Base-Backbone interact. energy: -0.238 local terms energy: -133.180877 where: bonds (distance) C4'-P energy: -31.054 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 6.037 (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: 5 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -451.170413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.170413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.612706 (E_RNA) where: Base-Base interactions energy: -327.814 where: short stacking energy: -123.929 Base-Backbone interact. energy: 0.024 local terms energy: -127.822957 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -33.655 Dist. restrs. and SS energy: 4.442 (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: 92 Temperature: 1.300000 Total energy: -368.677901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.677901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.080735 (E_RNA) where: Base-Base interactions energy: -258.953 where: short stacking energy: -111.534 Base-Backbone interact. energy: -0.569 local terms energy: -112.558667 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -12.184 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -31.939 Dist. restrs. and SS energy: 3.403 (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: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -370.350856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.350856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.620268 (E_RNA) where: Base-Base interactions energy: -254.070 where: short stacking energy: -102.381 Base-Backbone interact. energy: -1.245 local terms energy: -117.306083 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 2.269 (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: 93 Temperature: 0.900000 Total energy: -539.196518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.196518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.105046 (E_RNA) where: Base-Base interactions energy: -385.164 where: short stacking energy: -153.463 Base-Backbone interact. energy: -0.340 local terms energy: -157.600903 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -42.343 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -517.543836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.543836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.040216 (E_RNA) where: Base-Base interactions energy: -373.677 where: short stacking energy: -153.616 Base-Backbone interact. energy: -0.116 local terms energy: -147.247681 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -31.724 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -43.886 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -516.397083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.397083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.600055 (E_RNA) where: Base-Base interactions energy: -365.637 where: short stacking energy: -153.314 Base-Backbone interact. energy: -0.507 local terms energy: -153.455343 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 3.203 (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: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -501.698250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.698250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.873745 (E_RNA) where: Base-Base interactions energy: -357.837 where: short stacking energy: -141.256 Base-Backbone interact. energy: 2.194 local terms energy: -151.231120 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -42.538 Dist. restrs. and SS energy: 5.175 (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: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -488.876179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.876179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.512758 (E_RNA) where: Base-Base interactions energy: -343.204 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.294 local terms energy: -150.014380 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -45.470 Dist. restrs. and SS energy: 4.637 (S_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: 93 Temperature: 1.150000 Total energy: -473.093493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.093493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.191354 (E_RNA) where: Base-Base interactions energy: -331.331 where: short stacking energy: -147.255 Base-Backbone interact. energy: -1.249 local terms energy: -146.611613 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -31.874 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -448.420189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.420189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.461160 (E_RNA) where: Base-Base interactions energy: -305.904 where: short stacking energy: -127.066 Base-Backbone interact. energy: -0.991 local terms energy: -145.566281 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -393.937519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.937519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.218622 (E_RNA) where: Base-Base interactions energy: -269.446 where: short stacking energy: -99.830 Base-Backbone interact. energy: -0.598 local terms energy: -129.174329 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -31.101 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -424.597453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.597453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.660534 (E_RNA) where: Base-Base interactions energy: -308.673 where: short stacking energy: -125.112 Base-Backbone interact. energy: -0.760 local terms energy: -120.227590 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 5.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -372.971752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.971752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.638753 (E_RNA) where: Base-Base interactions energy: -247.322 where: short stacking energy: -106.257 Base-Backbone interact. energy: -0.633 local terms energy: -127.683293 where: bonds (distance) C4'-P energy: -31.648 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 2.667 (S_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: 94 Temperature: 0.900000 Total energy: -553.142325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.142325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.570870 (E_RNA) where: Base-Base interactions energy: -383.658 where: short stacking energy: -171.836 Base-Backbone interact. energy: -0.001 local terms energy: -175.911611 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -37.646 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -52.424 Dist. restrs. and SS energy: 6.429 (S_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: 94 Temperature: 0.950000 Total energy: -520.878566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.878566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.500884 (E_RNA) where: Base-Base interactions energy: -364.268 where: short stacking energy: -150.113 Base-Backbone interact. energy: -0.192 local terms energy: -162.040240 where: bonds (distance) C4'-P energy: -34.085 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -507.059361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.059361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.963945 (E_RNA) where: Base-Base interactions energy: -369.498 where: short stacking energy: -160.878 Base-Backbone interact. energy: -0.381 local terms energy: -146.085013 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 8.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -494.676085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.676085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.375119 (E_RNA) where: Base-Base interactions energy: -347.736 where: short stacking energy: -156.037 Base-Backbone interact. energy: -0.158 local terms energy: -152.480602 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -475.778592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.778592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.651189 (E_RNA) where: Base-Base interactions energy: -336.324 where: short stacking energy: -144.701 Base-Backbone interact. energy: -0.071 local terms energy: -146.255739 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 6.873 (S_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: 94 Temperature: 1.150000 Total energy: -464.686778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.686778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.337577 (E_RNA) where: Base-Base interactions energy: -316.609 where: short stacking energy: -129.566 Base-Backbone interact. energy: -0.018 local terms energy: -153.710708 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -430.623005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.623005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.932888 (E_RNA) where: Base-Base interactions energy: -303.573 where: short stacking energy: -118.931 Base-Backbone interact. energy: -0.427 local terms energy: -131.932548 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -24.835 Dist. restrs. and SS energy: 5.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -358.004675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.004675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.416428 (E_RNA) where: Base-Base interactions energy: -245.925 where: short stacking energy: -90.015 Base-Backbone interact. energy: -0.362 local terms energy: -112.129277 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -16.064 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: 94 Temperature: 1.300000 Total energy: -408.728685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.728685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.640684 (E_RNA) where: Base-Base interactions energy: -283.288 where: short stacking energy: -114.897 Base-Backbone interact. energy: -0.119 local terms energy: -130.233865 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -36.700 Dist. restrs. and SS energy: 4.912 (S_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: 94 Temperature: 1.350000 Total energy: -378.556772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.556772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.997596 (E_RNA) where: Base-Base interactions energy: -266.710 where: short stacking energy: -109.215 Base-Backbone interact. energy: 0.768 local terms energy: -116.056283 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 3.441 (S_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: 95 Temperature: 0.900000 Total energy: -541.965571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.965571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.576845 (E_RNA) where: Base-Base interactions energy: -374.269 where: short stacking energy: -158.027 Base-Backbone interact. energy: -0.587 local terms energy: -173.720685 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -30.202 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -48.971 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -525.648668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.648668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.180297 (E_RNA) where: Base-Base interactions energy: -369.247 where: short stacking energy: -148.691 Base-Backbone interact. energy: -0.075 local terms energy: -161.858393 where: bonds (distance) C4'-P energy: -32.829 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -47.281 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -517.861060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.861060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.717249 (E_RNA) where: Base-Base interactions energy: -375.288 where: short stacking energy: -149.807 Base-Backbone interact. energy: -0.363 local terms energy: -148.065673 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 5.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -498.257936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.257936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.260128 (E_RNA) where: Base-Base interactions energy: -346.434 where: short stacking energy: -150.738 Base-Backbone interact. energy: -0.357 local terms energy: -155.469362 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -474.301413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.301413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.392327 (E_RNA) where: Base-Base interactions energy: -325.775 where: short stacking energy: -138.886 Base-Backbone interact. energy: -0.060 local terms energy: -154.557810 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -44.051 Dist. restrs. and SS energy: 6.091 (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: 6 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -445.776001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.776001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.568534 (E_RNA) where: Base-Base interactions energy: -314.170 where: short stacking energy: -119.155 Base-Backbone interact. energy: 0.430 local terms energy: -136.828046 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 4.793 (S_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: -447.829300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.829300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.577841 (E_RNA) where: Base-Base interactions energy: -308.112 where: short stacking energy: -130.751 Base-Backbone interact. energy: -0.290 local terms energy: -146.176592 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -35.248 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -399.299012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.299012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.048165 (E_RNA) where: Base-Base interactions energy: -274.971 where: short stacking energy: -109.235 Base-Backbone interact. energy: -0.399 local terms energy: -127.678432 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 3.749 (S_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: 95 Temperature: 1.300000 Total energy: -358.445714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.445714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.823847 (E_RNA) where: Base-Base interactions energy: -244.209 where: short stacking energy: -109.749 Base-Backbone interact. energy: -1.095 local terms energy: -117.520143 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 4.378 (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: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -422.738254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.738254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.365235 (E_RNA) where: Base-Base interactions energy: -290.227 where: short stacking energy: -113.150 Base-Backbone interact. energy: -0.379 local terms energy: -133.760023 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -30.055 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: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -523.853518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.853518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.005568 (E_RNA) where: Base-Base interactions energy: -361.254 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.015 local terms energy: -169.735994 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -34.391 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -49.553 Dist. restrs. and SS energy: 7.152 (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: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -522.730760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.730760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.914356 (E_RNA) where: Base-Base interactions energy: -368.296 where: short stacking energy: -148.023 Base-Backbone interact. energy: -0.027 local terms energy: -159.591077 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 5.184 (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: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -532.455029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.455029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.223237 (E_RNA) where: Base-Base interactions energy: -375.579 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.188 local terms energy: -163.455550 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -36.815 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -491.026617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.026617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.189721 (E_RNA) where: Base-Base interactions energy: -349.614 where: short stacking energy: -151.665 Base-Backbone interact. energy: -0.908 local terms energy: -146.667848 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -490.387052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.387052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.454327 (E_RNA) where: Base-Base interactions energy: -352.911 where: short stacking energy: -143.296 Base-Backbone interact. energy: -0.022 local terms energy: -145.521662 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 8.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -453.863593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.863593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.729796 (E_RNA) where: Base-Base interactions energy: -322.138 where: short stacking energy: -127.526 Base-Backbone interact. energy: -0.064 local terms energy: -138.527246 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 6.866 (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: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -465.003803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.003803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.393605 (E_RNA) where: Base-Base interactions energy: -322.634 where: short stacking energy: -143.009 Base-Backbone interact. energy: -0.890 local terms energy: -143.869647 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 2.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -423.233316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.233316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.449099 (E_RNA) where: Base-Base interactions energy: -298.482 where: short stacking energy: -122.731 Base-Backbone interact. energy: -1.196 local terms energy: -126.771580 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -29.242 Dist. restrs. and SS energy: 3.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -375.636430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.636430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.911467 (E_RNA) where: Base-Base interactions energy: -265.986 where: short stacking energy: -100.257 Base-Backbone interact. energy: 0.303 local terms energy: -113.228248 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 3.275 (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: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -349.211754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.211754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.872739 (E_RNA) where: Base-Base interactions energy: -227.355 where: short stacking energy: -92.910 Base-Backbone interact. energy: 0.106 local terms energy: -127.624535 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -26.884 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -522.180575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.180575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.344608 (E_RNA) where: Base-Base interactions energy: -364.570 where: short stacking energy: -144.889 Base-Backbone interact. energy: -1.004 local terms energy: -162.770653 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 6.164 (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: 97 Temperature: 0.950000 Total energy: -521.036951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.036951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.053334 (E_RNA) where: Base-Base interactions energy: -373.704 where: short stacking energy: -154.586 Base-Backbone interact. energy: -0.315 local terms energy: -153.034707 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -43.520 Dist. restrs. and SS energy: 6.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -502.738190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.738190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.369248 (E_RNA) where: Base-Base interactions energy: -364.230 where: short stacking energy: -152.490 Base-Backbone interact. energy: -0.254 local terms energy: -144.885214 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 6.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -502.824025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.824025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.136063 (E_RNA) where: Base-Base interactions energy: -351.766 where: short stacking energy: -153.771 Base-Backbone interact. energy: -0.573 local terms energy: -157.797923 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -43.697 Dist. restrs. and SS energy: 7.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -499.858249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.858249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.612495 (E_RNA) where: Base-Base interactions energy: -352.034 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.323 local terms energy: -153.255255 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -50.529 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -457.815178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.815178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.388955 (E_RNA) where: Base-Base interactions energy: -321.883 where: short stacking energy: -141.227 Base-Backbone interact. energy: -0.113 local terms energy: -141.392713 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -34.592 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -465.255832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.255832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.966212 (E_RNA) where: Base-Base interactions energy: -317.535 where: short stacking energy: -138.550 Base-Backbone interact. energy: -0.111 local terms energy: -153.320081 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -42.191 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -435.092863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.092863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.755215 (E_RNA) where: Base-Base interactions energy: -298.578 where: short stacking energy: -126.239 Base-Backbone interact. energy: -0.193 local terms energy: -139.984489 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 3.662 (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: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -380.548841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.548841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.709329 (E_RNA) where: Base-Base interactions energy: -255.545 where: short stacking energy: -110.093 Base-Backbone interact. energy: -0.472 local terms energy: -125.692569 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -31.011 Dist. restrs. and SS energy: 1.160 (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: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -335.279842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.279842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.619868 (E_RNA) where: Base-Base interactions energy: -224.334 where: short stacking energy: -86.729 Base-Backbone interact. energy: -1.329 local terms energy: -114.957079 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 5.340 (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: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -543.941422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.941422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.237893 (E_RNA) where: Base-Base interactions energy: -389.485 where: short stacking energy: -161.831 Base-Backbone interact. energy: 1.077 local terms energy: -161.829985 where: bonds (distance) C4'-P energy: -33.330 bonds (distance) P-C4' energy: -31.144 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 6.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -510.962494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.962494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.276391 (E_RNA) where: Base-Base interactions energy: -367.738 where: short stacking energy: -163.085 Base-Backbone interact. energy: -0.161 local terms energy: -149.377417 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -42.208 Dist. restrs. and SS energy: 6.314 (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: 98 Temperature: 1.000000 Total energy: -517.252105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.252105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.507808 (E_RNA) where: Base-Base interactions energy: -370.118 where: short stacking energy: -150.420 Base-Backbone interact. energy: -0.106 local terms energy: -152.283586 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 5.256 (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: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -494.887064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.887064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.452956 (E_RNA) where: Base-Base interactions energy: -348.213 where: short stacking energy: -147.106 Base-Backbone interact. energy: -1.251 local terms energy: -150.988536 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -43.444 Dist. restrs. and SS energy: 5.566 (S_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: 98 Temperature: 1.100000 Total energy: -485.920139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.920139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.209002 (E_RNA) where: Base-Base interactions energy: -353.433 where: short stacking energy: -150.670 Base-Backbone interact. energy: -0.460 local terms energy: -139.316213 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 7.289 (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: 98 Temperature: 1.150000 Total energy: -439.497140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.497140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.960981 (E_RNA) where: Base-Base interactions energy: -302.557 where: short stacking energy: -138.814 Base-Backbone interact. energy: -1.128 local terms energy: -137.275476 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -37.021 Dist. restrs. and SS energy: 1.464 (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: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -457.905406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.905406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.950754 (E_RNA) where: Base-Base interactions energy: -326.258 where: short stacking energy: -133.441 Base-Backbone interact. energy: -0.901 local terms energy: -135.791968 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -441.468395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.468395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.534400 (E_RNA) where: Base-Base interactions energy: -294.340 where: short stacking energy: -128.399 Base-Backbone interact. energy: -0.491 local terms energy: -150.703816 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -39.955 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: 9, replica: 3 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -403.886804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.886804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.572710 (E_RNA) where: Base-Base interactions energy: -277.200 where: short stacking energy: -115.568 Base-Backbone interact. energy: -0.325 local terms energy: -128.047441 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -20.242 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -355.348674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.348674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.459245 (E_RNA) where: Base-Base interactions energy: -244.737 where: short stacking energy: -104.149 Base-Backbone interact. energy: -1.466 local terms energy: -112.255987 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -32.735 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -532.777387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.777387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.413136 (E_RNA) where: Base-Base interactions energy: -371.344 where: short stacking energy: -153.227 Base-Backbone interact. energy: -0.049 local terms energy: -166.020451 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -42.072 Dist. restrs. and SS energy: 4.636 (S_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: 99 Temperature: 0.950000 Total energy: -530.126679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.126679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.277035 (E_RNA) where: Base-Base interactions energy: -373.436 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.123 local terms energy: -162.718048 where: bonds (distance) C4'-P energy: -26.199 bonds (distance) P-C4' energy: -33.220 flat angles C4'-P-C4' energy: -35.905 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -44.594 Dist. restrs. and SS energy: 6.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -514.891892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.891892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.384964 (E_RNA) where: Base-Base interactions energy: -362.156 where: short stacking energy: -156.354 Base-Backbone interact. energy: -0.243 local terms energy: -156.986504 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -46.447 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -479.698117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.698117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.504213 (E_RNA) where: Base-Base interactions energy: -347.111 where: short stacking energy: -144.145 Base-Backbone interact. energy: -0.405 local terms energy: -136.988271 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -41.488 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -464.191383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.191383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.564098 (E_RNA) where: Base-Base interactions energy: -331.436 where: short stacking energy: -135.573 Base-Backbone interact. energy: -0.880 local terms energy: -139.247714 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 7.373 (S_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: 99 Temperature: 1.150000 Total energy: -474.332234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.332234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.459529 (E_RNA) where: Base-Base interactions energy: -332.490 where: short stacking energy: -131.143 Base-Backbone interact. energy: -0.785 local terms energy: -149.184556 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 8.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -446.683646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.683646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.723498 (E_RNA) where: Base-Base interactions energy: -317.898 where: short stacking energy: -138.931 Base-Backbone interact. energy: -1.492 local terms energy: -131.332622 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -42.524 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -458.143607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.143607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.426198 (E_RNA) where: Base-Base interactions energy: -313.323 where: short stacking energy: -135.581 Base-Backbone interact. energy: -1.011 local terms energy: -150.092312 where: bonds (distance) C4'-P energy: -27.557 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 6.283 (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: 6 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -441.120523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.120523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.206647 (E_RNA) where: Base-Base interactions energy: -308.892 where: short stacking energy: -119.502 Base-Backbone interact. energy: 2.119 local terms energy: -137.433260 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -379.524372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.524372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.598052 (E_RNA) where: Base-Base interactions energy: -269.094 where: short stacking energy: -112.388 Base-Backbone interact. energy: -0.283 local terms energy: -111.221422 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -23.003 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -536.941610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.941610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.328563 (E_RNA) where: Base-Base interactions energy: -384.818 where: short stacking energy: -160.631 Base-Backbone interact. energy: -0.394 local terms energy: -156.116519 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 4.387 (S_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: 100 Temperature: 0.950000 Total energy: -529.664503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.664503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.519003 (E_RNA) where: Base-Base interactions energy: -374.340 where: short stacking energy: -149.709 Base-Backbone interact. energy: -0.763 local terms energy: -160.416038 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 5.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -512.711442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.711442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.921770 (E_RNA) where: Base-Base interactions energy: -356.886 where: short stacking energy: -160.035 Base-Backbone interact. energy: -0.653 local terms energy: -162.383247 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -51.049 Dist. restrs. and SS energy: 7.210 (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: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -509.271854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.271854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.529947 (E_RNA) where: Base-Base interactions energy: -371.295 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.409 local terms energy: -145.826331 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 8.258 (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: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -477.749345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.749345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.139417 (E_RNA) where: Base-Base interactions energy: -335.079 where: short stacking energy: -149.655 Base-Backbone interact. energy: -0.176 local terms energy: -149.884410 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -44.388 Dist. restrs. and SS energy: 7.390 (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: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -437.558556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.558556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.198911 (E_RNA) where: Base-Base interactions energy: -310.626 where: short stacking energy: -118.485 Base-Backbone interact. energy: 0.196 local terms energy: -132.768889 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 5.640 (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: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -447.916459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.916459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.891385 (E_RNA) where: Base-Base interactions energy: -311.325 where: short stacking energy: -122.486 Base-Backbone interact. energy: -0.263 local terms energy: -143.303385 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 6.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -443.276601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.276601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.118306 (E_RNA) where: Base-Base interactions energy: -309.956 where: short stacking energy: -122.329 Base-Backbone interact. energy: -1.297 local terms energy: -139.865176 where: bonds (distance) C4'-P energy: -34.636 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -418.547348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.547348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.870118 (E_RNA) where: Base-Base interactions energy: -281.327 where: short stacking energy: -115.364 Base-Backbone interact. energy: -0.656 local terms energy: -138.887313 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -38.684 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -367.907182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.907182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.418616 (E_RNA) where: Base-Base interactions energy: -256.915 where: short stacking energy: -108.410 Base-Backbone interact. energy: -1.014 local terms energy: -112.490274 where: bonds (distance) C4'-P energy: -10.937 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 2.511 (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: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -538.678904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.678904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.274994 (E_RNA) where: Base-Base interactions energy: -384.797 where: short stacking energy: -143.346 Base-Backbone interact. energy: -0.088 local terms energy: -159.390772 where: bonds (distance) C4'-P energy: -28.758 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -43.658 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -532.824263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.824263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.748019 (E_RNA) where: Base-Base interactions energy: -378.161 where: short stacking energy: -156.992 Base-Backbone interact. energy: -0.660 local terms energy: -160.927351 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -44.302 Dist. restrs. and SS energy: 6.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -511.842530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.842530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.209650 (E_RNA) where: Base-Base interactions energy: -364.178 where: short stacking energy: -145.760 Base-Backbone interact. energy: -0.410 local terms energy: -151.622094 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -31.556 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: 4.367 (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: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -483.344275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.344275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.069974 (E_RNA) where: Base-Base interactions energy: -338.909 where: short stacking energy: -147.857 Base-Backbone interact. energy: -0.339 local terms energy: -150.822358 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 6.726 (S_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: 101 Temperature: 1.100000 Total energy: -468.462755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.462755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.274570 (E_RNA) where: Base-Base interactions energy: -333.438 where: short stacking energy: -147.404 Base-Backbone interact. energy: -0.719 local terms energy: -140.117800 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -448.020921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.020921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.438157 (E_RNA) where: Base-Base interactions energy: -318.143 where: short stacking energy: -132.393 Base-Backbone interact. energy: 0.218 local terms energy: -137.513169 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: 7.417 (S_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: 101 Temperature: 1.200000 Total energy: -437.109294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.109294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.438514 (E_RNA) where: Base-Base interactions energy: -322.408 where: short stacking energy: -126.405 Base-Backbone interact. energy: -0.491 local terms energy: -122.539853 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 8.329 (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: 101 Temperature: 1.250000 Total energy: -436.896469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.896469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.744890 (E_RNA) where: Base-Base interactions energy: -301.145 where: short stacking energy: -123.765 Base-Backbone interact. energy: -1.269 local terms energy: -135.331144 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -35.205 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: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -413.978452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.978452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.725909 (E_RNA) where: Base-Base interactions energy: -289.513 where: short stacking energy: -122.672 Base-Backbone interact. energy: -1.128 local terms energy: -125.084863 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -32.186 Dist. restrs. and SS energy: 1.747 (S_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: 101 Temperature: 1.350000 Total energy: -339.032350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.032350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.414804 (E_RNA) where: Base-Base interactions energy: -242.635 where: short stacking energy: -97.499 Base-Backbone interact. energy: -0.541 local terms energy: -98.238039 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -25.232 tors. eta vs tors. theta energy: -23.078 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -540.599064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.599064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.141233 (E_RNA) where: Base-Base interactions energy: -376.998 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.635 local terms energy: -168.507493 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -542.247508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.247508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.482897 (E_RNA) where: Base-Base interactions energy: -394.209 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.057 local terms energy: -154.216681 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -36.519 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: 6.235 (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: 1 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -526.229767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.229767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.011821 (E_RNA) where: Base-Base interactions energy: -380.798 where: short stacking energy: -160.626 Base-Backbone interact. energy: -0.558 local terms energy: -150.655251 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 5.782 (S_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: 102 Temperature: 1.050000 Total energy: -483.220798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.220798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.942060 (E_RNA) where: Base-Base interactions energy: -332.199 where: short stacking energy: -143.553 Base-Backbone interact. energy: -0.016 local terms energy: -156.726450 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -33.028 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 5.721 (S_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: 102 Temperature: 1.100000 Total energy: -477.770221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.770221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.709535 (E_RNA) where: Base-Base interactions energy: -333.519 where: short stacking energy: -142.646 Base-Backbone interact. energy: -0.105 local terms energy: -151.085196 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 6.939 (S_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: 102 Temperature: 1.150000 Total energy: -446.885357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.885357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.103913 (E_RNA) where: Base-Base interactions energy: -314.258 where: short stacking energy: -126.895 Base-Backbone interact. energy: -1.353 local terms energy: -138.492585 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 7.219 (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: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -434.423642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.423642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.741239 (E_RNA) where: Base-Base interactions energy: -316.609 where: short stacking energy: -121.102 Base-Backbone interact. energy: -0.171 local terms energy: -124.961011 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -14.594 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -29.841 Dist. restrs. and SS energy: 7.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -425.540815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.540815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.616531 (E_RNA) where: Base-Base interactions energy: -298.137 where: short stacking energy: -126.257 Base-Backbone interact. energy: -0.264 local terms energy: -131.216239 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 4.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -408.732363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.732363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.045496 (E_RNA) where: Base-Base interactions energy: -293.642 where: short stacking energy: -111.405 Base-Backbone interact. energy: 0.803 local terms energy: -122.206910 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 6.313 (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: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -370.734248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.734248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.251653 (E_RNA) where: Base-Base interactions energy: -254.845 where: short stacking energy: -109.710 Base-Backbone interact. energy: -0.058 local terms energy: -120.348806 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -26.605 Dist. restrs. and SS energy: 4.517 (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: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -543.074270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.074270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.136399 (E_RNA) where: Base-Base interactions energy: -397.110 where: short stacking energy: -166.295 Base-Backbone interact. energy: -0.810 local terms energy: -149.215988 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -29.400 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 4.062 (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: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -526.632018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.632018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.689723 (E_RNA) where: Base-Base interactions energy: -376.272 where: short stacking energy: -163.025 Base-Backbone interact. energy: 0.563 local terms energy: -156.980872 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -48.574 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -502.210952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.210952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.079844 (E_RNA) where: Base-Base interactions energy: -359.059 where: short stacking energy: -159.078 Base-Backbone interact. energy: -0.578 local terms energy: -147.442654 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -41.509 Dist. restrs. and SS energy: 4.869 (S_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: 103 Temperature: 1.050000 Total energy: -497.028011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.028011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.116186 (E_RNA) where: Base-Base interactions energy: -348.096 where: short stacking energy: -150.365 Base-Backbone interact. energy: -0.566 local terms energy: -155.454114 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -475.779411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.779411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.927748 (E_RNA) where: Base-Base interactions energy: -335.415 where: short stacking energy: -148.693 Base-Backbone interact. energy: -1.537 local terms energy: -143.975473 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 5.148 (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: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -467.819186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.819186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.383643 (E_RNA) where: Base-Base interactions energy: -341.722 where: short stacking energy: -127.707 Base-Backbone interact. energy: -0.288 local terms energy: -131.372943 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 5.564 (S_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: 103 Temperature: 1.200000 Total energy: -443.714918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.714918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.706116 (E_RNA) where: Base-Base interactions energy: -322.684 where: short stacking energy: -121.972 Base-Backbone interact. energy: -0.573 local terms energy: -123.449268 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -445.550864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.550864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.666505 (E_RNA) where: Base-Base interactions energy: -315.060 where: short stacking energy: -151.514 Base-Backbone interact. energy: -0.033 local terms energy: -140.572987 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 10.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -423.558563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.558563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.230711 (E_RNA) where: Base-Base interactions energy: -294.361 where: short stacking energy: -134.593 Base-Backbone interact. energy: -0.126 local terms energy: -136.744101 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 7.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -358.489724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.489724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.337497 (E_RNA) where: Base-Base interactions energy: -239.083 where: short stacking energy: -107.140 Base-Backbone interact. energy: -0.618 local terms energy: -123.636814 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -33.695 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -534.668345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.668345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.275643 (E_RNA) where: Base-Base interactions energy: -378.625 where: short stacking energy: -161.472 Base-Backbone interact. energy: -0.342 local terms energy: -161.308957 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 5.607 (S_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: 104 Temperature: 0.950000 Total energy: -528.771088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.771088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.911365 (E_RNA) where: Base-Base interactions energy: -374.753 where: short stacking energy: -147.672 Base-Backbone interact. energy: -0.876 local terms energy: -157.282602 where: bonds (distance) C4'-P energy: -30.271 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 4.140 (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: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -483.653973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.653973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.538600 (E_RNA) where: Base-Base interactions energy: -343.968 where: short stacking energy: -155.300 Base-Backbone interact. energy: -0.128 local terms energy: -146.442335 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -40.719 Dist. restrs. and SS energy: 6.885 (S_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: 104 Temperature: 1.050000 Total energy: -486.278517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.278517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.343781 (E_RNA) where: Base-Base interactions energy: -340.281 where: short stacking energy: -139.607 Base-Backbone interact. energy: -0.398 local terms energy: -148.665055 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -36.789 Dist. restrs. and SS energy: 3.065 (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: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -461.957626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.957626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.907353 (E_RNA) where: Base-Base interactions energy: -320.768 where: short stacking energy: -145.647 Base-Backbone interact. energy: -0.819 local terms energy: -145.320012 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 4.950 (S_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: -471.066061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.066061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.445970 (E_RNA) where: Base-Base interactions energy: -330.087 where: short stacking energy: -140.425 Base-Backbone interact. energy: -0.269 local terms energy: -147.090115 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -26.560 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -41.912 Dist. restrs. and SS energy: 6.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -456.831054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.831054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.665164 (E_RNA) where: Base-Base interactions energy: -329.762 where: short stacking energy: -137.572 Base-Backbone interact. energy: -0.129 local terms energy: -134.773354 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 7.834 (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: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -429.816885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.816885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.254761 (E_RNA) where: Base-Base interactions energy: -304.688 where: short stacking energy: -124.214 Base-Backbone interact. energy: -0.185 local terms energy: -132.381966 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -33.712 Dist. restrs. and SS energy: 7.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -429.617615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.617615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.392102 (E_RNA) where: Base-Base interactions energy: -293.615 where: short stacking energy: -127.272 Base-Backbone interact. energy: -0.397 local terms energy: -144.379924 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 8.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -349.620133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.620133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.470273 (E_RNA) where: Base-Base interactions energy: -225.596 where: short stacking energy: -90.642 Base-Backbone interact. energy: -0.148 local terms energy: -126.726892 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -534.817542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.817542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.768328 (E_RNA) where: Base-Base interactions energy: -378.725 where: short stacking energy: -158.069 Base-Backbone interact. energy: -0.211 local terms energy: -160.832083 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -34.959 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -41.975 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -533.545439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.545439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.334643 (E_RNA) where: Base-Base interactions energy: -385.535 where: short stacking energy: -169.174 Base-Backbone interact. energy: -0.449 local terms energy: -153.350826 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -48.134 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -486.275148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.275148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.269656 (E_RNA) where: Base-Base interactions energy: -340.379 where: short stacking energy: -145.066 Base-Backbone interact. energy: -0.599 local terms energy: -150.291523 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -484.614235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.614235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.115947 (E_RNA) where: Base-Base interactions energy: -347.320 where: short stacking energy: -152.932 Base-Backbone interact. energy: -0.060 local terms energy: -144.735062 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 7.502 (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: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -478.188289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.188289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.048416 (E_RNA) where: Base-Base interactions energy: -335.078 where: short stacking energy: -139.027 Base-Backbone interact. energy: -0.367 local terms energy: -147.603729 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -478.584260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.584260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.282960 (E_RNA) where: Base-Base interactions energy: -337.763 where: short stacking energy: -140.081 Base-Backbone interact. energy: -0.508 local terms energy: -146.012545 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 5.699 (S_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: 105 Temperature: 1.200000 Total energy: -443.079017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.079017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.777134 (E_RNA) where: Base-Base interactions energy: -316.321 where: short stacking energy: -126.448 Base-Backbone interact. energy: 0.258 local terms energy: -137.713934 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 10.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -441.636287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.636287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.466023 (E_RNA) where: Base-Base interactions energy: -308.461 where: short stacking energy: -119.475 Base-Backbone interact. energy: -0.769 local terms energy: -139.236032 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -30.440 Dist. restrs. and SS energy: 6.830 (S_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: 105 Temperature: 1.300000 Total energy: -418.377069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.377069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.271575 (E_RNA) where: Base-Base interactions energy: -307.422 where: short stacking energy: -120.396 Base-Backbone interact. energy: -0.490 local terms energy: -119.359800 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 8.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -347.231399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.231399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.633164 (E_RNA) where: Base-Base interactions energy: -238.775 where: short stacking energy: -104.784 Base-Backbone interact. energy: -0.066 local terms energy: -111.791985 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -18.234 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -535.690814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.690814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.782729 (E_RNA) where: Base-Base interactions energy: -378.912 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.740 local terms energy: -162.131382 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -531.932299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.932299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.175253 (E_RNA) where: Base-Base interactions energy: -380.112 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.133 local terms energy: -157.930330 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 6.243 (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: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -502.203029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.203029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.599104 (E_RNA) where: Base-Base interactions energy: -345.997 where: short stacking energy: -156.886 Base-Backbone interact. energy: -0.776 local terms energy: -160.825622 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -48.661 Dist. restrs. and SS energy: 5.396 (S_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: 106 Temperature: 1.050000 Total energy: -481.044172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.044172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.408901 (E_RNA) where: Base-Base interactions energy: -342.128 where: short stacking energy: -143.574 Base-Backbone interact. energy: -0.306 local terms energy: -143.974966 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -42.937 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -483.562080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.562080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.121020 (E_RNA) where: Base-Base interactions energy: -336.911 where: short stacking energy: -140.609 Base-Backbone interact. energy: -0.525 local terms energy: -149.684690 where: bonds (distance) C4'-P energy: -34.140 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -32.627 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -459.401498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.401498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.081414 (E_RNA) where: Base-Base interactions energy: -326.327 where: short stacking energy: -140.338 Base-Backbone interact. energy: -1.784 local terms energy: -137.970301 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -434.171409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.171409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.642754 (E_RNA) where: Base-Base interactions energy: -303.611 where: short stacking energy: -129.772 Base-Backbone interact. energy: -0.183 local terms energy: -135.848549 where: bonds (distance) C4'-P energy: -30.079 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -430.938605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.938605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.473949 (E_RNA) where: Base-Base interactions energy: -302.105 where: short stacking energy: -122.846 Base-Backbone interact. energy: 2.077 local terms energy: -139.446455 where: bonds (distance) C4'-P energy: -32.101 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 8.535 (S_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: 106 Temperature: 1.300000 Total energy: -407.123082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.123082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.177228 (E_RNA) where: Base-Base interactions energy: -295.809 where: short stacking energy: -128.175 Base-Backbone interact. energy: -0.989 local terms energy: -118.378992 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 8.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -361.206263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.206263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.984511 (E_RNA) where: Base-Base interactions energy: -263.654 where: short stacking energy: -102.858 Base-Backbone interact. energy: -1.411 local terms energy: -101.919285 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -12.167 Dist. restrs. and SS energy: 5.778 (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: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -543.112933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.112933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.110743 (E_RNA) where: Base-Base interactions energy: -387.992 where: short stacking energy: -168.146 Base-Backbone interact. energy: -0.757 local terms energy: -160.361385 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 5.998 (S_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: 107 Temperature: 0.950000 Total energy: -509.036190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.036190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.022323 (E_RNA) where: Base-Base interactions energy: -349.350 where: short stacking energy: -155.153 Base-Backbone interact. energy: -0.127 local terms energy: -165.545712 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 5.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -519.772002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.772002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.262014 (E_RNA) where: Base-Base interactions energy: -367.568 where: short stacking energy: -154.627 Base-Backbone interact. energy: -0.552 local terms energy: -157.142672 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -35.786 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 5.490 (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: 107 Temperature: 1.050000 Total energy: -500.451482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.451482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.012567 (E_RNA) where: Base-Base interactions energy: -344.396 where: short stacking energy: -145.744 Base-Backbone interact. energy: 0.853 local terms energy: -162.469773 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -480.639368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.639368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.817429 (E_RNA) where: Base-Base interactions energy: -346.274 where: short stacking energy: -148.977 Base-Backbone interact. energy: -0.656 local terms energy: -138.887192 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 5.178 (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: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -472.842731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.842731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.619969 (E_RNA) where: Base-Base interactions energy: -324.653 where: short stacking energy: -138.923 Base-Backbone interact. energy: -0.203 local terms energy: -153.764260 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 5.777 (S_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: -462.039503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.039503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.638618 (E_RNA) where: Base-Base interactions energy: -328.441 where: short stacking energy: -137.174 Base-Backbone interact. energy: 0.009 local terms energy: -139.206042 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -435.097549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.097549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.517130 (E_RNA) where: Base-Base interactions energy: -295.373 where: short stacking energy: -131.222 Base-Backbone interact. energy: -0.230 local terms energy: -144.914001 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -38.486 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -401.911680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.911680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.921710 (E_RNA) where: Base-Base interactions energy: -269.958 where: short stacking energy: -108.428 Base-Backbone interact. energy: -0.255 local terms energy: -132.708669 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -31.460 Dist. restrs. and SS energy: 1.010 (S_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: 107 Temperature: 1.350000 Total energy: -336.571503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.571503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.265602 (E_RNA) where: Base-Base interactions energy: -228.207 where: short stacking energy: -95.090 Base-Backbone interact. energy: -2.003 local terms energy: -111.056348 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -16.318 Dist. restrs. and SS energy: 4.694 (S_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: 108 Temperature: 0.900000 Total energy: -507.413176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.413176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.265057 (E_RNA) where: Base-Base interactions energy: -353.913 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.003 local terms energy: -160.348479 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -35.310 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -48.928 Dist. restrs. and SS energy: 6.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -542.117845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.117845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.187732 (E_RNA) where: Base-Base interactions energy: -390.703 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.189 local terms energy: -158.295836 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -524.071779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.071779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.566775 (E_RNA) where: Base-Base interactions energy: -374.695 where: short stacking energy: -148.952 Base-Backbone interact. energy: -0.183 local terms energy: -154.689533 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 5.495 (S_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: 108 Temperature: 1.050000 Total energy: -479.233418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.233418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.232391 (E_RNA) where: Base-Base interactions energy: -333.308 where: short stacking energy: -152.126 Base-Backbone interact. energy: -0.231 local terms energy: -152.693302 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -33.856 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -42.855 Dist. restrs. and SS energy: 6.999 (S_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: -479.108863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.108863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.765390 (E_RNA) where: Base-Base interactions energy: -343.003 where: short stacking energy: -134.316 Base-Backbone interact. energy: -0.366 local terms energy: -139.396718 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 3.657 (S_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: 108 Temperature: 1.150000 Total energy: -460.524608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.524608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.680585 (E_RNA) where: Base-Base interactions energy: -322.901 where: short stacking energy: -142.678 Base-Backbone interact. energy: 2.318 local terms energy: -145.098299 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 5.156 (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: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -470.938300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.938300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.547712 (E_RNA) where: Base-Base interactions energy: -335.003 where: short stacking energy: -148.795 Base-Backbone interact. energy: -0.751 local terms energy: -142.793621 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 7.609 (S_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: 108 Temperature: 1.250000 Total energy: -427.169094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.169094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.539002 (E_RNA) where: Base-Base interactions energy: -299.693 where: short stacking energy: -128.054 Base-Backbone interact. energy: -0.265 local terms energy: -131.581383 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -366.653154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.653154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.866352 (E_RNA) where: Base-Base interactions energy: -241.388 where: short stacking energy: -105.743 Base-Backbone interact. energy: -0.933 local terms energy: -133.545338 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 9.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -359.456097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.456097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.779478 (E_RNA) where: Base-Base interactions energy: -261.304 where: short stacking energy: -111.564 Base-Backbone interact. energy: -0.742 local terms energy: -100.734255 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -22.092 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -523.173038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.173038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.610976 (E_RNA) where: Base-Base interactions energy: -361.407 where: short stacking energy: -158.006 Base-Backbone interact. energy: -0.203 local terms energy: -169.000933 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: 7.438 (S_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: -533.378713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.378713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.429235 (E_RNA) where: Base-Base interactions energy: -382.592 where: short stacking energy: -152.377 Base-Backbone interact. energy: -0.114 local terms energy: -158.723294 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -45.761 Dist. restrs. and SS energy: 8.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -518.892876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.892876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.524251 (E_RNA) where: Base-Base interactions energy: -371.380 where: short stacking energy: -148.509 Base-Backbone interact. energy: -0.317 local terms energy: -153.827039 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 6.631 (S_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: -499.061383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.061383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.060322 (E_RNA) where: Base-Base interactions energy: -339.580 where: short stacking energy: -149.869 Base-Backbone interact. energy: 0.153 local terms energy: -164.632439 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -44.332 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -465.472407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.472407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.218230 (E_RNA) where: Base-Base interactions energy: -330.028 where: short stacking energy: -141.969 Base-Backbone interact. energy: -0.160 local terms energy: -142.030701 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -478.144368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.144368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.539313 (E_RNA) where: Base-Base interactions energy: -337.995 where: short stacking energy: -138.048 Base-Backbone interact. energy: -0.114 local terms energy: -147.431160 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -39.405 Dist. restrs. and SS energy: 7.395 (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: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -446.437574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.437574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.395597 (E_RNA) where: Base-Base interactions energy: -309.215 where: short stacking energy: -137.326 Base-Backbone interact. energy: -0.346 local terms energy: -143.834377 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -40.671 Dist. restrs. and SS energy: 6.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -408.923355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.923355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.168254 (E_RNA) where: Base-Base interactions energy: -284.615 where: short stacking energy: -119.635 Base-Backbone interact. energy: -0.522 local terms energy: -129.030567 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -343.277862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.277862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.651141 (E_RNA) where: Base-Base interactions energy: -234.600 where: short stacking energy: -99.242 Base-Backbone interact. energy: -0.739 local terms energy: -112.312127 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 4.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -367.316878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.316878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.351430 (E_RNA) where: Base-Base interactions energy: -256.092 where: short stacking energy: -105.555 Base-Backbone interact. energy: -0.286 local terms energy: -112.973405 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -549.525902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.525902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.400774 (E_RNA) where: Base-Base interactions energy: -397.037 where: short stacking energy: -161.654 Base-Backbone interact. energy: -0.187 local terms energy: -158.176205 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 5.875 (S_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: 110 Temperature: 0.950000 Total energy: -530.085425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.085425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.770393 (E_RNA) where: Base-Base interactions energy: -376.699 where: short stacking energy: -175.722 Base-Backbone interact. energy: -0.178 local terms energy: -160.893751 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 7.685 (S_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: 110 Temperature: 1.000000 Total energy: -522.650485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.650485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.377940 (E_RNA) where: Base-Base interactions energy: -367.009 where: short stacking energy: -146.531 Base-Backbone interact. energy: -0.177 local terms energy: -159.191667 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -28.511 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -46.230 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -493.016536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.016536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.679622 (E_RNA) where: Base-Base interactions energy: -333.456 where: short stacking energy: -151.206 Base-Backbone interact. energy: -0.413 local terms energy: -162.810540 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -470.123810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.123810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.040494 (E_RNA) where: Base-Base interactions energy: -328.704 where: short stacking energy: -146.873 Base-Backbone interact. energy: 0.812 local terms energy: -148.147802 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 5.917 (S_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: 110 Temperature: 1.150000 Total energy: -445.245005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.245005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.199444 (E_RNA) where: Base-Base interactions energy: -319.993 where: short stacking energy: -114.182 Base-Backbone interact. energy: -0.275 local terms energy: -129.930706 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -30.902 Dist. restrs. and SS energy: 4.954 (S_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: 110 Temperature: 1.200000 Total energy: -451.021613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.021613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.652004 (E_RNA) where: Base-Base interactions energy: -321.524 where: short stacking energy: -137.444 Base-Backbone interact. energy: -0.753 local terms energy: -134.375098 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 5.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -417.730639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.730639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.025510 (E_RNA) where: Base-Base interactions energy: -288.098 where: short stacking energy: -133.659 Base-Backbone interact. energy: -0.172 local terms energy: -130.755483 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -33.527 Dist. restrs. and SS energy: 1.295 (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: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -370.635480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.635480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.196427 (E_RNA) where: Base-Base interactions energy: -256.592 where: short stacking energy: -102.561 Base-Backbone interact. energy: -0.081 local terms energy: -116.522906 where: bonds (distance) C4'-P energy: -21.632 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -349.682541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.682541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.954840 (E_RNA) where: Base-Base interactions energy: -236.704 where: short stacking energy: -105.510 Base-Backbone interact. energy: -0.327 local terms energy: -117.924580 where: bonds (distance) C4'-P energy: -21.562 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -29.758 Dist. restrs. and SS energy: 5.272 (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: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -543.744067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.744067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.188372 (E_RNA) where: Base-Base interactions energy: -399.545 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.712 local terms energy: -149.931333 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 6.444 (S_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: 111 Temperature: 0.950000 Total energy: -534.788753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.788753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.801346 (E_RNA) where: Base-Base interactions energy: -380.896 where: short stacking energy: -148.108 Base-Backbone interact. energy: -0.190 local terms energy: -158.716304 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -500.133535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.133535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.014435 (E_RNA) where: Base-Base interactions energy: -346.185 where: short stacking energy: -156.477 Base-Backbone interact. energy: -0.752 local terms energy: -157.077869 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -34.730 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 3.881 (S_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: 111 Temperature: 1.050000 Total energy: -492.699508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.699508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.195188 (E_RNA) where: Base-Base interactions energy: -344.424 where: short stacking energy: -155.524 Base-Backbone interact. energy: 0.143 local terms energy: -153.913965 where: bonds (distance) C4'-P energy: -30.684 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 5.496 (S_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: 111 Temperature: 1.100000 Total energy: -492.712445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.712445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.206510 (E_RNA) where: Base-Base interactions energy: -353.854 where: short stacking energy: -144.148 Base-Backbone interact. energy: -0.129 local terms energy: -146.223691 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 7.494 (S_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: 111 Temperature: 1.150000 Total energy: -454.835692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.835692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.760547 (E_RNA) where: Base-Base interactions energy: -317.797 where: short stacking energy: -135.652 Base-Backbone interact. energy: -0.231 local terms energy: -144.733158 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 7.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -387.445716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.445716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.243208 (E_RNA) where: Base-Base interactions energy: -267.353 where: short stacking energy: -113.489 Base-Backbone interact. energy: -0.039 local terms energy: -124.851229 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -396.029327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.029327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.832857 (E_RNA) where: Base-Base interactions energy: -284.857 where: short stacking energy: -122.480 Base-Backbone interact. energy: -0.361 local terms energy: -112.614741 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -368.064095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.064095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.500826 (E_RNA) where: Base-Base interactions energy: -253.269 where: short stacking energy: -98.291 Base-Backbone interact. energy: -0.898 local terms energy: -115.333534 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 1.437 (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: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -339.209718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.209718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.606537 (E_RNA) where: Base-Base interactions energy: -239.294 where: short stacking energy: -100.518 Base-Backbone interact. energy: -0.624 local terms energy: -104.688880 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: 5.397 (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: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -542.024496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.024496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.581796 (E_RNA) where: Base-Base interactions energy: -386.753 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.302 local terms energy: -162.527055 where: bonds (distance) C4'-P energy: -32.845 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 7.557 (S_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: -538.583955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.583955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.180100 (E_RNA) where: Base-Base interactions energy: -378.157 where: short stacking energy: -153.012 Base-Backbone interact. energy: -0.443 local terms energy: -165.579939 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -488.178568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.178568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.144810 (E_RNA) where: Base-Base interactions energy: -341.690 where: short stacking energy: -149.571 Base-Backbone interact. energy: 0.327 local terms energy: -153.781935 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -43.448 Dist. restrs. and SS energy: 6.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -491.841781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.841781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.161281 (E_RNA) where: Base-Base interactions energy: -346.782 where: short stacking energy: -142.207 Base-Backbone interact. energy: 1.718 local terms energy: -151.097613 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -468.767290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.767290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.772222 (E_RNA) where: Base-Base interactions energy: -327.219 where: short stacking energy: -143.193 Base-Backbone interact. energy: -0.020 local terms energy: -145.533209 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -44.729 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -453.156135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.156135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.376731 (E_RNA) where: Base-Base interactions energy: -326.907 where: short stacking energy: -142.281 Base-Backbone interact. energy: -0.169 local terms energy: -132.300979 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -46.317 Dist. restrs. and SS energy: 6.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -404.775381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.775381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.235747 (E_RNA) where: Base-Base interactions energy: -279.778 where: short stacking energy: -115.307 Base-Backbone interact. energy: -1.230 local terms energy: -125.227322 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: 1.460 (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: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -405.675933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.675933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.958110 (E_RNA) where: Base-Base interactions energy: -285.533 where: short stacking energy: -121.986 Base-Backbone interact. energy: -0.273 local terms energy: -122.151414 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -414.853506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.853506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.244331 (E_RNA) where: Base-Base interactions energy: -284.189 where: short stacking energy: -122.881 Base-Backbone interact. energy: -0.401 local terms energy: -133.654396 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -335.281713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.281713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.914323 (E_RNA) where: Base-Base interactions energy: -249.293 where: short stacking energy: -91.419 Base-Backbone interact. energy: -0.663 local terms energy: -85.958023 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -9.978 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: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -541.257757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.257757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.126532 (E_RNA) where: Base-Base interactions energy: -380.793 where: short stacking energy: -154.860 Base-Backbone interact. energy: -0.746 local terms energy: -166.588028 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 6.869 (S_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: -529.728313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.728313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.380608 (E_RNA) where: Base-Base interactions energy: -378.666 where: short stacking energy: -154.898 Base-Backbone interact. energy: 0.262 local terms energy: -157.976890 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -33.486 flat angles C4'-P-C4' energy: -29.467 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 6.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -489.743620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.743620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.900002 (E_RNA) where: Base-Base interactions energy: -339.229 where: short stacking energy: -150.412 Base-Backbone interact. energy: -0.505 local terms energy: -158.166050 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -44.873 Dist. restrs. and SS energy: 8.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -470.217610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.217610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.945973 (E_RNA) where: Base-Base interactions energy: -331.872 where: short stacking energy: -141.356 Base-Backbone interact. energy: -0.215 local terms energy: -143.859070 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -506.022669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.022669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.452727 (E_RNA) where: Base-Base interactions energy: -356.047 where: short stacking energy: -154.446 Base-Backbone interact. energy: -0.095 local terms energy: -154.310130 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -29.914 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 4.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -454.350831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.350831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.329218 (E_RNA) where: Base-Base interactions energy: -325.743 where: short stacking energy: -118.522 Base-Backbone interact. energy: -0.542 local terms energy: -134.043599 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: 5.978 (S_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: 113 Temperature: 1.200000 Total energy: -433.834881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.834881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.850923 (E_RNA) where: Base-Base interactions energy: -295.017 where: short stacking energy: -117.893 Base-Backbone interact. energy: 0.243 local terms energy: -140.076276 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -33.798 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -30.541 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -405.483758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.483758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.535430 (E_RNA) where: Base-Base interactions energy: -277.433 where: short stacking energy: -122.480 Base-Backbone interact. energy: -0.225 local terms energy: -129.877699 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -31.002 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -388.482048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.482048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.272956 (E_RNA) where: Base-Base interactions energy: -255.861 where: short stacking energy: -108.625 Base-Backbone interact. energy: -1.493 local terms energy: -133.918618 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -337.838749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.838749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.949742 (E_RNA) where: Base-Base interactions energy: -247.545 where: short stacking energy: -101.938 Base-Backbone interact. energy: -1.058 local terms energy: -93.346882 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -24.878 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -544.032412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.032412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.328878 (E_RNA) where: Base-Base interactions energy: -398.279 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.071 local terms energy: -152.979170 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 7.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -526.461218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.461218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.605336 (E_RNA) where: Base-Base interactions energy: -372.531 where: short stacking energy: -154.688 Base-Backbone interact. energy: -0.105 local terms energy: -160.969389 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -33.906 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -44.045 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -523.041228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.041228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.548498 (E_RNA) where: Base-Base interactions energy: -370.160 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.005 local terms energy: -160.383421 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 7.507 (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: 114 Temperature: 1.050000 Total energy: -486.174729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.174729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.357380 (E_RNA) where: Base-Base interactions energy: -337.066 where: short stacking energy: -148.597 Base-Backbone interact. energy: -0.122 local terms energy: -155.168481 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -24.339 tors. eta vs tors. theta energy: -43.986 Dist. restrs. and SS energy: 6.183 (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: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -505.231857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.231857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.910301 (E_RNA) where: Base-Base interactions energy: -349.555 where: short stacking energy: -145.565 Base-Backbone interact. energy: -0.222 local terms energy: -161.133071 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 5.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -449.070250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.070250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.171930 (E_RNA) where: Base-Base interactions energy: -325.550 where: short stacking energy: -119.456 Base-Backbone interact. energy: -0.122 local terms energy: -129.499906 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -18.408 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 6.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -439.765086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.765086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.645070 (E_RNA) where: Base-Base interactions energy: -305.691 where: short stacking energy: -131.658 Base-Backbone interact. energy: -0.123 local terms energy: -135.831906 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 1.880 (S_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: 114 Temperature: 1.250000 Total energy: -392.861940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.861940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.255314 (E_RNA) where: Base-Base interactions energy: -278.363 where: short stacking energy: -107.909 Base-Backbone interact. energy: -0.399 local terms energy: -115.492981 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -397.221925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.221925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.066717 (E_RNA) where: Base-Base interactions energy: -281.722 where: short stacking energy: -119.761 Base-Backbone interact. energy: -0.360 local terms energy: -116.984981 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -30.105 Dist. restrs. and SS energy: 1.845 (S_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: 114 Temperature: 1.350000 Total energy: -353.307723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.307723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.438215 (E_RNA) where: Base-Base interactions energy: -256.562 where: short stacking energy: -103.079 Base-Backbone interact. energy: -1.815 local terms energy: -98.061451 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -19.809 Dist. restrs. and SS energy: 3.130 (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: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -531.704294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.704294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.386139 (E_RNA) where: Base-Base interactions energy: -384.589 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.146 local terms energy: -153.650339 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -45.141 Dist. restrs. and SS energy: 6.682 (S_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: 115 Temperature: 0.950000 Total energy: -524.183650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.183650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.910874 (E_RNA) where: Base-Base interactions energy: -363.718 where: short stacking energy: -156.155 Base-Backbone interact. energy: -0.033 local terms energy: -166.159722 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 5.727 (S_DIST_RNA) chem. 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: -518.802983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.802983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.657254 (E_RNA) where: Base-Base interactions energy: -375.373 where: short stacking energy: -152.577 Base-Backbone interact. energy: -0.068 local terms energy: -150.215829 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 6.854 (S_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: 115 Temperature: 1.050000 Total energy: -494.226737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.226737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.846713 (E_RNA) where: Base-Base interactions energy: -359.207 where: short stacking energy: -148.870 Base-Backbone interact. energy: -0.291 local terms energy: -140.349017 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 5.620 (S_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: 115 Temperature: 1.100000 Total energy: -456.105332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.105332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.208942 (E_RNA) where: Base-Base interactions energy: -318.451 where: short stacking energy: -139.930 Base-Backbone interact. energy: -0.215 local terms energy: -145.543234 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -42.017 Dist. restrs. and SS energy: 8.104 (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: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -453.920929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.920929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.334548 (E_RNA) where: Base-Base interactions energy: -313.773 where: short stacking energy: -123.389 Base-Backbone interact. energy: -0.018 local terms energy: -141.544142 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 1.414 (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: 115 Temperature: 1.200000 Total energy: -436.828996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.828996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.082792 (E_RNA) where: Base-Base interactions energy: -304.194 where: short stacking energy: -125.491 Base-Backbone interact. energy: -0.407 local terms energy: -134.482381 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 2.254 (S_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: 115 Temperature: 1.250000 Total energy: -435.142185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.142185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.428125 (E_RNA) where: Base-Base interactions energy: -309.436 where: short stacking energy: -131.286 Base-Backbone interact. energy: -0.812 local terms energy: -127.180603 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 2.286 (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: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -402.925892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.925892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.059540 (E_RNA) where: Base-Base interactions energy: -283.736 where: short stacking energy: -111.022 Base-Backbone interact. energy: -1.088 local terms energy: -120.236174 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -21.672 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -355.906847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.906847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.680359 (E_RNA) where: Base-Base interactions energy: -255.793 where: short stacking energy: -93.817 Base-Backbone interact. energy: 1.899 local terms energy: -104.786481 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -18.405 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -527.222318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.222318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.900383 (E_RNA) where: Base-Base interactions energy: -370.527 where: short stacking energy: -162.691 Base-Backbone interact. energy: -0.005 local terms energy: -162.368705 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -34.719 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -48.404 Dist. restrs. and SS energy: 5.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -530.782444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.782444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.461768 (E_RNA) where: Base-Base interactions energy: -384.670 where: short stacking energy: -155.820 Base-Backbone interact. energy: -0.307 local terms energy: -151.484456 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 5.679 (S_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: 116 Temperature: 1.000000 Total energy: -512.499027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.499027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.235994 (E_RNA) where: Base-Base interactions energy: -362.357 where: short stacking energy: -150.901 Base-Backbone interact. energy: -0.576 local terms energy: -154.302975 where: bonds (distance) C4'-P energy: -32.126 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 4.737 (S_DIST_RNA) chem. 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: -511.706815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.706815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.655114 (E_RNA) where: Base-Base interactions energy: -364.623 where: short stacking energy: -159.586 Base-Backbone interact. energy: -0.319 local terms energy: -152.712879 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -45.431 Dist. restrs. and SS energy: 5.948 (S_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: 116 Temperature: 1.100000 Total energy: -456.038788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.038788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.316778 (E_RNA) where: Base-Base interactions energy: -307.816 where: short stacking energy: -134.757 Base-Backbone interact. energy: -0.095 local terms energy: -149.405722 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -44.117 Dist. restrs. and SS energy: 1.278 (S_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: 116 Temperature: 1.150000 Total energy: -455.784898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.784898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.998860 (E_RNA) where: Base-Base interactions energy: -326.379 where: short stacking energy: -138.076 Base-Backbone interact. energy: 1.152 local terms energy: -138.772489 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 8.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -464.727839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.727839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.232918 (E_RNA) where: Base-Base interactions energy: -324.358 where: short stacking energy: -137.346 Base-Backbone interact. energy: 2.745 local terms energy: -148.619331 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 5.505 (S_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: 116 Temperature: 1.250000 Total energy: -440.466864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.466864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.355993 (E_RNA) where: Base-Base interactions energy: -298.484 where: short stacking energy: -126.103 Base-Backbone interact. energy: -0.227 local terms energy: -144.645210 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -384.122981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.122981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.966131 (E_RNA) where: Base-Base interactions energy: -273.979 where: short stacking energy: -110.727 Base-Backbone interact. energy: 1.440 local terms energy: -115.427154 where: bonds (distance) C4'-P energy: -31.551 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 3.843 (S_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: -340.780020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.780020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.528896 (E_RNA) where: Base-Base interactions energy: -230.258 where: short stacking energy: -95.692 Base-Backbone interact. energy: 2.863 local terms energy: -120.133513 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -24.642 Dist. restrs. and SS energy: 6.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -540.799810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.799810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.637325 (E_RNA) where: Base-Base interactions energy: -387.969 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.046 local terms energy: -158.622281 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 5.838 (S_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: 117 Temperature: 0.950000 Total energy: -526.652450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.652450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.733158 (E_RNA) where: Base-Base interactions energy: -374.269 where: short stacking energy: -151.506 Base-Backbone interact. energy: -0.138 local terms energy: -157.326347 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -37.435 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 5.081 (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: 117 Temperature: 1.000000 Total energy: -503.246373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.246373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.872994 (E_RNA) where: Base-Base interactions energy: -364.861 where: short stacking energy: -165.003 Base-Backbone interact. energy: -0.675 local terms energy: -142.337145 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -45.414 Dist. restrs. and SS energy: 4.627 (S_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: 117 Temperature: 1.050000 Total energy: -479.748746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.748746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.687556 (E_RNA) where: Base-Base interactions energy: -337.816 where: short stacking energy: -141.916 Base-Backbone interact. energy: -0.379 local terms energy: -148.492545 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 6.939 (S_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: -486.821422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.821422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.841632 (E_RNA) where: Base-Base interactions energy: -338.285 where: short stacking energy: -150.616 Base-Backbone interact. energy: -0.027 local terms energy: -153.529616 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -457.181999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.181999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.351684 (E_RNA) where: Base-Base interactions energy: -314.750 where: short stacking energy: -137.439 Base-Backbone interact. energy: -0.728 local terms energy: -145.874109 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -44.498 Dist. restrs. and SS energy: 4.170 (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: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -436.276708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.276708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.805124 (E_RNA) where: Base-Base interactions energy: -307.588 where: short stacking energy: -128.925 Base-Backbone interact. energy: 0.374 local terms energy: -133.591395 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 4.528 (S_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: 117 Temperature: 1.250000 Total energy: -394.006257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.006257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.038528 (E_RNA) where: Base-Base interactions energy: -274.944 where: short stacking energy: -121.611 Base-Backbone interact. energy: -0.169 local terms energy: -120.925936 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -24.471 Dist. restrs. and SS energy: 2.032 (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: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -408.961967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.961967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.787611 (E_RNA) where: Base-Base interactions energy: -295.104 where: short stacking energy: -123.274 Base-Backbone interact. energy: -0.905 local terms energy: -118.778887 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -31.449 Dist. restrs. and SS energy: 5.826 (S_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: -343.710075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.710075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.484181 (E_RNA) where: Base-Base interactions energy: -242.230 where: short stacking energy: -92.169 Base-Backbone interact. energy: 0.686 local terms energy: -108.940538 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -24.334 Dist. restrs. and SS energy: 6.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -542.235894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.235894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.345174 (E_RNA) where: Base-Base interactions energy: -379.894 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.415 local terms energy: -168.036193 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -26.966 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 6.109 (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: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -528.618639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.618639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.599670 (E_RNA) where: Base-Base interactions energy: -372.499 where: short stacking energy: -166.531 Base-Backbone interact. energy: -0.003 local terms energy: -164.097342 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -52.657 Dist. restrs. and SS energy: 7.981 (S_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: 118 Temperature: 1.000000 Total energy: -512.198052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.198052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.184282 (E_RNA) where: Base-Base interactions energy: -352.422 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.051 local terms energy: -164.710839 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -52.176 Dist. restrs. and SS energy: 4.986 (S_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: 118 Temperature: 1.050000 Total energy: -486.632837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.632837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.127195 (E_RNA) where: Base-Base interactions energy: -337.803 where: short stacking energy: -137.768 Base-Backbone interact. energy: -0.610 local terms energy: -151.714239 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 3.494 (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: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -468.045995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.045995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.054365 (E_RNA) where: Base-Base interactions energy: -324.653 where: short stacking energy: -148.205 Base-Backbone interact. energy: -0.404 local terms energy: -148.998004 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -45.448 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -475.571637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.571637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.445018 (E_RNA) where: Base-Base interactions energy: -331.404 where: short stacking energy: -143.652 Base-Backbone interact. energy: -0.062 local terms energy: -149.979247 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -37.494 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 5.873 (S_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: 118 Temperature: 1.200000 Total energy: -451.135085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.135085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.936226 (E_RNA) where: Base-Base interactions energy: -311.212 where: short stacking energy: -129.493 Base-Backbone interact. energy: -0.728 local terms energy: -142.996037 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -34.761 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 3.801 (S_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: 118 Temperature: 1.250000 Total energy: -406.022880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.022880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.538466 (E_RNA) where: Base-Base interactions energy: -290.773 where: short stacking energy: -124.458 Base-Backbone interact. energy: -1.220 local terms energy: -117.545716 where: bonds (distance) C4'-P energy: -12.644 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 3.516 (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: 118 Temperature: 1.300000 Total energy: -368.546280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.546280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.669832 (E_RNA) where: Base-Base interactions energy: -275.423 where: short stacking energy: -106.185 Base-Backbone interact. energy: -0.051 local terms energy: -95.194989 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -25.040 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -411.529078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.529078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.113418 (E_RNA) where: Base-Base interactions energy: -293.912 where: short stacking energy: -121.736 Base-Backbone interact. energy: -2.282 local terms energy: -122.919494 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 7.584 (S_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: 119 Temperature: 0.900000 Total energy: -532.358978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.358978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.700899 (E_RNA) where: Base-Base interactions energy: -373.499 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.259 local terms energy: -165.943264 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 7.342 (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: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -523.823473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.823473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.189775 (E_RNA) where: Base-Base interactions energy: -362.567 where: short stacking energy: -160.957 Base-Backbone interact. energy: -0.002 local terms energy: -167.620782 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 6.366 (S_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: 119 Temperature: 1.000000 Total energy: -518.798421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.798421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.188561 (E_RNA) where: Base-Base interactions energy: -360.528 where: short stacking energy: -160.420 Base-Backbone interact. energy: -0.131 local terms energy: -165.529528 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 7.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -489.213151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.213151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.421392 (E_RNA) where: Base-Base interactions energy: -346.547 where: short stacking energy: -159.611 Base-Backbone interact. energy: -0.417 local terms energy: -149.457399 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 7.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -468.637015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.637015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.110797 (E_RNA) where: Base-Base interactions energy: -335.684 where: short stacking energy: -142.276 Base-Backbone interact. energy: -1.098 local terms energy: -138.328524 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -17.839 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 6.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -452.311171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.311171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.017703 (E_RNA) where: Base-Base interactions energy: -326.859 where: short stacking energy: -145.629 Base-Backbone interact. energy: -0.008 local terms energy: -136.151560 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -44.222 Dist. restrs. and SS energy: 10.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -454.034972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.034972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.532799 (E_RNA) where: Base-Base interactions energy: -327.314 where: short stacking energy: -124.077 Base-Backbone interact. energy: -0.416 local terms energy: -130.802512 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -39.158 Dist. restrs. and SS energy: 4.498 (S_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: 119 Temperature: 1.250000 Total energy: -403.086599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.086599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.532683 (E_RNA) where: Base-Base interactions energy: -267.407 where: short stacking energy: -120.780 Base-Backbone interact. energy: -1.326 local terms energy: -137.799199 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 3.446 (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: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -408.104541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.104541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.532475 (E_RNA) where: Base-Base interactions energy: -279.935 where: short stacking energy: -128.524 Base-Backbone interact. energy: -0.546 local terms energy: -129.051527 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -419.180270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.180270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.568285 (E_RNA) where: Base-Base interactions energy: -292.765 where: short stacking energy: -125.866 Base-Backbone interact. energy: -0.068 local terms energy: -134.735584 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 8.388 (S_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: -536.504557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.504557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.505287 (E_RNA) where: Base-Base interactions energy: -379.069 where: short stacking energy: -172.741 Base-Backbone interact. energy: -0.016 local terms energy: -164.420272 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -29.717 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -24.389 tors. eta vs tors. theta energy: -52.433 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -531.261242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.261242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.282071 (E_RNA) where: Base-Base interactions energy: -375.973 where: short stacking energy: -152.986 Base-Backbone interact. energy: -0.253 local terms energy: -159.056170 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 4.021 (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: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -495.936315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.936315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.245012 (E_RNA) where: Base-Base interactions energy: -350.016 where: short stacking energy: -146.778 Base-Backbone interact. energy: -0.169 local terms energy: -151.060137 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -514.827818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.827818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.113207 (E_RNA) where: Base-Base interactions energy: -364.448 where: short stacking energy: -161.475 Base-Backbone interact. energy: -0.054 local terms energy: -155.610457 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 5.285 (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: 120 Temperature: 1.100000 Total energy: -473.558530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.558530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.868316 (E_RNA) where: Base-Base interactions energy: -331.153 where: short stacking energy: -140.672 Base-Backbone interact. energy: -0.211 local terms energy: -149.504251 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -474.765623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.765623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.007236 (E_RNA) where: Base-Base interactions energy: -331.580 where: short stacking energy: -143.432 Base-Backbone interact. energy: -0.126 local terms energy: -150.301303 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -38.057 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -42.178 Dist. restrs. and SS energy: 7.242 (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: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -434.837449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.837449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.369918 (E_RNA) where: Base-Base interactions energy: -294.226 where: short stacking energy: -128.573 Base-Backbone interact. energy: -0.589 local terms energy: -141.555607 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -429.173176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.173176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.154623 (E_RNA) where: Base-Base interactions energy: -297.583 where: short stacking energy: -118.535 Base-Backbone interact. energy: -0.186 local terms energy: -139.385572 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -394.292992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.292992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.827895 (E_RNA) where: Base-Base interactions energy: -271.388 where: short stacking energy: -100.646 Base-Backbone interact. energy: -0.051 local terms energy: -124.388741 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 1.535 (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: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -408.610047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.610047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.690472 (E_RNA) where: Base-Base interactions energy: -285.066 where: short stacking energy: -115.228 Base-Backbone interact. energy: -0.344 local terms energy: -126.280660 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -539.512070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.512070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.051661 (E_RNA) where: Base-Base interactions energy: -379.701 where: short stacking energy: -171.684 Base-Backbone interact. energy: -0.634 local terms energy: -165.717053 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -27.026 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 6.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -507.138437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.138437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.104763 (E_RNA) where: Base-Base interactions energy: -353.862 where: short stacking energy: -139.553 Base-Backbone interact. energy: -0.213 local terms energy: -158.029866 where: bonds (distance) C4'-P energy: -32.959 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -38.733 Dist. restrs. and SS energy: 4.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -510.145970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.145970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.397091 (E_RNA) where: Base-Base interactions energy: -348.170 where: short stacking energy: -154.039 Base-Backbone interact. energy: -0.001 local terms energy: -167.225594 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -35.051 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 5.251 (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: 8 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -502.085965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.085965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.492431 (E_RNA) where: Base-Base interactions energy: -354.772 where: short stacking energy: -148.959 Base-Backbone interact. energy: -0.560 local terms energy: -152.160665 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -39.887 Dist. restrs. and SS energy: 5.406 (S_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: 121 Temperature: 1.100000 Total energy: -499.910898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.910898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.738385 (E_RNA) where: Base-Base interactions energy: -351.091 where: short stacking energy: -142.017 Base-Backbone interact. energy: 0.523 local terms energy: -153.170103 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 3.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -487.076952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.076952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.909422 (E_RNA) where: Base-Base interactions energy: -345.386 where: short stacking energy: -145.070 Base-Backbone interact. energy: -0.742 local terms energy: -146.781614 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -29.052 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -42.378 Dist. restrs. and SS energy: 5.832 (S_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: 121 Temperature: 1.200000 Total energy: -430.262730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.262730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.857554 (E_RNA) where: Base-Base interactions energy: -298.551 where: short stacking energy: -124.608 Base-Backbone interact. energy: -1.375 local terms energy: -131.931711 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -29.044 Dist. restrs. and SS energy: 1.595 (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: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -429.201140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.201140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.805791 (E_RNA) where: Base-Base interactions energy: -309.555 where: short stacking energy: -135.253 Base-Backbone interact. energy: -1.098 local terms energy: -125.153274 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 6.605 (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: 121 Temperature: 1.300000 Total energy: -402.590040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.590040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.933606 (E_RNA) where: Base-Base interactions energy: -280.848 where: short stacking energy: -118.636 Base-Backbone interact. energy: -0.502 local terms energy: -130.583617 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 9.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -384.796857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.796857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.333247 (E_RNA) where: Base-Base interactions energy: -277.910 where: short stacking energy: -115.991 Base-Backbone interact. energy: -0.617 local terms energy: -109.805595 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -26.905 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -536.091689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.091689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.350576 (E_RNA) where: Base-Base interactions energy: -382.302 where: short stacking energy: -170.462 Base-Backbone interact. energy: -0.100 local terms energy: -159.948488 where: bonds (distance) C4'-P energy: -33.608 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -31.386 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 6.259 (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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -505.898309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.898309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.714178 (E_RNA) where: Base-Base interactions energy: -361.468 where: short stacking energy: -154.078 Base-Backbone interact. energy: -0.139 local terms energy: -152.107628 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 7.816 (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: 122 Temperature: 1.000000 Total energy: -517.864522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.864522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.545232 (E_RNA) where: Base-Base interactions energy: -378.032 where: short stacking energy: -145.756 Base-Backbone interact. energy: -0.298 local terms energy: -145.214786 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -41.890 Dist. restrs. and SS energy: 5.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -520.529007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.529007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.879670 (E_RNA) where: Base-Base interactions energy: -367.078 where: short stacking energy: -156.774 Base-Backbone interact. energy: -0.949 local terms energy: -157.851988 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 5.351 (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: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -501.485470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.485470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.847703 (E_RNA) where: Base-Base interactions energy: -362.887 where: short stacking energy: -146.320 Base-Backbone interact. energy: 0.001 local terms energy: -143.962415 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -458.522905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.522905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.030431 (E_RNA) where: Base-Base interactions energy: -332.641 where: short stacking energy: -121.864 Base-Backbone interact. energy: -0.075 local terms energy: -129.315036 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 3.508 (S_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: 122 Temperature: 1.200000 Total energy: -451.861155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.861155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.698698 (E_RNA) where: Base-Base interactions energy: -318.557 where: short stacking energy: -137.368 Base-Backbone interact. energy: -0.080 local terms energy: -138.061598 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -32.795 Dist. restrs. and SS energy: 4.838 (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: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -428.357436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.357436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.662084 (E_RNA) where: Base-Base interactions energy: -304.971 where: short stacking energy: -118.650 Base-Backbone interact. energy: -1.385 local terms energy: -124.305440 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 2.305 (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: 122 Temperature: 1.300000 Total energy: -412.433561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.433561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.726676 (E_RNA) where: Base-Base interactions energy: -296.609 where: short stacking energy: -128.945 Base-Backbone interact. energy: -0.220 local terms energy: -122.897097 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 7.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -408.819515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.819515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.539353 (E_RNA) where: Base-Base interactions energy: -298.756 where: short stacking energy: -115.258 Base-Backbone interact. energy: 0.331 local terms energy: -117.114561 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 6.720 (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: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -530.256814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.256814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.771099 (E_RNA) where: Base-Base interactions energy: -368.797 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.078 local terms energy: -168.896528 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -47.992 Dist. restrs. and SS energy: 7.514 (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: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -510.754232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.754232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.844459 (E_RNA) where: Base-Base interactions energy: -360.463 where: short stacking energy: -145.351 Base-Backbone interact. energy: -1.000 local terms energy: -156.381193 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 7.090 (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: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -492.820757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.820757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.568857 (E_RNA) where: Base-Base interactions energy: -345.688 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.498 local terms energy: -153.382452 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 6.748 (S_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: 123 Temperature: 1.050000 Total energy: -506.502734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.502734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.764296 (E_RNA) where: Base-Base interactions energy: -362.631 where: short stacking energy: -147.437 Base-Backbone interact. energy: -0.254 local terms energy: -148.878572 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: 5.262 (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: 123 Temperature: 1.100000 Total energy: -501.900246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.900246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.475347 (E_RNA) where: Base-Base interactions energy: -362.459 where: short stacking energy: -145.931 Base-Backbone interact. energy: -0.702 local terms energy: -145.314631 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -45.103 Dist. restrs. and SS energy: 6.575 (S_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: -462.181870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.181870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.517990 (E_RNA) where: Base-Base interactions energy: -334.242 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.323 local terms energy: -134.953047 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -43.045 Dist. restrs. and SS energy: 7.336 (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: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -449.850820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.850820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.871377 (E_RNA) where: Base-Base interactions energy: -312.644 where: short stacking energy: -141.128 Base-Backbone interact. energy: -0.304 local terms energy: -141.923145 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -428.326452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.326452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.503817 (E_RNA) where: Base-Base interactions energy: -301.565 where: short stacking energy: -120.546 Base-Backbone interact. energy: -0.424 local terms energy: -134.514967 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 8.177 (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: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -429.360307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.360307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.354261 (E_RNA) where: Base-Base interactions energy: -306.527 where: short stacking energy: -132.035 Base-Backbone interact. energy: -0.339 local terms energy: -124.488466 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -387.129075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.129075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.777243 (E_RNA) where: Base-Base interactions energy: -258.164 where: short stacking energy: -128.952 Base-Backbone interact. energy: 1.802 local terms energy: -133.415263 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 2.648 (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: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -533.335038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.335038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.619423 (E_RNA) where: Base-Base interactions energy: -371.942 where: short stacking energy: -148.924 Base-Backbone interact. energy: -0.835 local terms energy: -167.842507 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: 7.284 (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: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -521.060175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.060175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.539747 (E_RNA) where: Base-Base interactions energy: -373.731 where: short stacking energy: -164.725 Base-Backbone interact. energy: -0.001 local terms energy: -154.808006 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 7.480 (S_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: 124 Temperature: 1.000000 Total energy: -505.058034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.058034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.249302 (E_RNA) where: Base-Base interactions energy: -355.080 where: short stacking energy: -142.388 Base-Backbone interact. energy: -0.810 local terms energy: -154.358752 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -28.912 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -46.690 Dist. restrs. and SS energy: 5.191 (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: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -519.972534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.972534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.686226 (E_RNA) where: Base-Base interactions energy: -368.975 where: short stacking energy: -154.460 Base-Backbone interact. energy: -0.037 local terms energy: -156.674708 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 5.714 (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: 124 Temperature: 1.100000 Total energy: -495.929993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.929993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.156531 (E_RNA) where: Base-Base interactions energy: -348.170 where: short stacking energy: -138.982 Base-Backbone interact. energy: -0.769 local terms energy: -153.217858 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -33.848 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 6.227 (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: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -476.774228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.774228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.991792 (E_RNA) where: Base-Base interactions energy: -340.022 where: short stacking energy: -140.098 Base-Backbone interact. energy: -0.618 local terms energy: -144.351174 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -43.499 Dist. restrs. and SS energy: 8.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -471.303938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.303938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.523419 (E_RNA) where: Base-Base interactions energy: -331.647 where: short stacking energy: -142.326 Base-Backbone interact. energy: 0.273 local terms energy: -147.149536 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -44.309 Dist. restrs. and SS energy: 7.219 (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: 2 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -432.900296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.900296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.025276 (E_RNA) where: Base-Base interactions energy: -296.030 where: short stacking energy: -127.796 Base-Backbone interact. energy: -0.428 local terms energy: -138.566925 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -395.871884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.871884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.454036 (E_RNA) where: Base-Base interactions energy: -275.373 where: short stacking energy: -122.119 Base-Backbone interact. energy: -0.833 local terms energy: -126.247859 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -30.887 Dist. restrs. and SS energy: 6.582 (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: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -400.322122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.322122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.987632 (E_RNA) where: Base-Base interactions energy: -270.020 where: short stacking energy: -110.710 Base-Backbone interact. energy: -0.613 local terms energy: -132.354373 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -33.093 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -525.661304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.661304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.925707 (E_RNA) where: Base-Base interactions energy: -372.483 where: short stacking energy: -163.005 Base-Backbone interact. energy: -0.003 local terms energy: -157.439576 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 4.264 (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: 3 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -515.935141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.935141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.629612 (E_RNA) where: Base-Base interactions energy: -368.477 where: short stacking energy: -158.623 Base-Backbone interact. energy: -0.087 local terms energy: -151.065853 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -43.171 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -514.691286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.691286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.526408 (E_RNA) where: Base-Base interactions energy: -362.760 where: short stacking energy: -146.704 Base-Backbone interact. energy: 0.140 local terms energy: -159.907022 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -45.113 Dist. restrs. and SS energy: 7.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -473.457326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.457326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.062744 (E_RNA) where: Base-Base interactions energy: -343.882 where: short stacking energy: -147.242 Base-Backbone interact. energy: -0.464 local terms energy: -134.716843 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -43.005 Dist. restrs. and SS energy: 5.605 (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: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -492.673858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.673858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.112889 (E_RNA) where: Base-Base interactions energy: -352.437 where: short stacking energy: -141.444 Base-Backbone interact. energy: -0.609 local terms energy: -146.066726 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 6.439 (S_DIST_RNA) chem. 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: -482.365566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.365566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.201827 (E_RNA) where: Base-Base interactions energy: -337.623 where: short stacking energy: -143.292 Base-Backbone interact. energy: -0.201 local terms energy: -151.378645 where: bonds (distance) C4'-P energy: -33.020 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 6.836 (S_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: 125 Temperature: 1.200000 Total energy: -454.856269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.856269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.712078 (E_RNA) where: Base-Base interactions energy: -318.118 where: short stacking energy: -139.799 Base-Backbone interact. energy: -0.676 local terms energy: -139.917630 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 3.856 (S_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: 125 Temperature: 1.250000 Total energy: -436.609761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.609761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.484927 (E_RNA) where: Base-Base interactions energy: -310.907 where: short stacking energy: -121.853 Base-Backbone interact. energy: -0.940 local terms energy: -130.638069 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -35.021 Dist. restrs. and SS energy: 5.875 (S_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: 125 Temperature: 1.300000 Total energy: -400.038442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.038442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.190016 (E_RNA) where: Base-Base interactions energy: -277.950 where: short stacking energy: -114.143 Base-Backbone interact. energy: -0.187 local terms energy: -124.053445 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -401.906404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.906404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.900550 (E_RNA) where: Base-Base interactions energy: -278.415 where: short stacking energy: -103.444 Base-Backbone interact. energy: 0.671 local terms energy: -129.155715 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -32.125 Dist. restrs. and SS energy: 4.994 (S_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: 126 Temperature: 0.900000 Total energy: -503.452782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.452782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.235937 (E_RNA) where: Base-Base interactions energy: -355.722 where: short stacking energy: -159.844 Base-Backbone interact. energy: -0.295 local terms energy: -153.218493 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -33.142 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 5.783 (S_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: 126 Temperature: 0.950000 Total energy: -515.081078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.081078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.967924 (E_RNA) where: Base-Base interactions energy: -370.315 where: short stacking energy: -154.997 Base-Backbone interact. energy: -0.065 local terms energy: -151.588451 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 6.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -510.359396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.359396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.959638 (E_RNA) where: Base-Base interactions energy: -354.257 where: short stacking energy: -138.096 Base-Backbone interact. energy: -0.123 local terms energy: -162.580134 where: bonds (distance) C4'-P energy: -31.975 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -46.502 Dist. restrs. and SS energy: 6.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -481.196223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.196223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.928544 (E_RNA) where: Base-Base interactions energy: -334.648 where: short stacking energy: -152.211 Base-Backbone interact. energy: -0.266 local terms energy: -153.014753 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -45.316 Dist. restrs. and SS energy: 6.732 (S_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: -499.248736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.248736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.832269 (E_RNA) where: Base-Base interactions energy: -341.115 where: short stacking energy: -152.958 Base-Backbone interact. energy: -0.126 local terms energy: -164.590868 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -33.057 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 6.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -468.172730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.172730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.606495 (E_RNA) where: Base-Base interactions energy: -331.406 where: short stacking energy: -133.612 Base-Backbone interact. energy: -0.221 local terms energy: -139.979187 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 3.434 (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: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -443.883167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.883167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.823855 (E_RNA) where: Base-Base interactions energy: -317.337 where: short stacking energy: -127.552 Base-Backbone interact. energy: -0.876 local terms energy: -130.610802 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -32.429 Dist. restrs. and SS energy: 4.941 (S_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: 126 Temperature: 1.250000 Total energy: -428.751072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.751072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.142364 (E_RNA) where: Base-Base interactions energy: -293.838 where: short stacking energy: -116.159 Base-Backbone interact. energy: -0.140 local terms energy: -140.164998 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -430.256958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.256958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.674624 (E_RNA) where: Base-Base interactions energy: -313.392 where: short stacking energy: -128.283 Base-Backbone interact. energy: -0.242 local terms energy: -122.040536 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -34.996 Dist. restrs. and SS energy: 5.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -364.946308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.946308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.867413 (E_RNA) where: Base-Base interactions energy: -236.971 where: short stacking energy: -90.558 Base-Backbone interact. energy: 0.681 local terms energy: -130.577876 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 1.921 (S_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: 127 Temperature: 0.900000 Total energy: -520.127204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.127204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.836340 (E_RNA) where: Base-Base interactions energy: -354.799 where: short stacking energy: -161.432 Base-Backbone interact. energy: 0.422 local terms energy: -171.459415 where: bonds (distance) C4'-P energy: -33.313 bonds (distance) P-C4' energy: -34.845 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -520.111023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.111023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.493172 (E_RNA) where: Base-Base interactions energy: -370.372 where: short stacking energy: -148.513 Base-Backbone interact. energy: -0.013 local terms energy: -154.107910 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 4.382 (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: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -519.231032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.231032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.074110 (E_RNA) where: Base-Base interactions energy: -362.402 where: short stacking energy: -161.568 Base-Backbone interact. energy: -1.325 local terms energy: -163.347261 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 7.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -511.963464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.963464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.093355 (E_RNA) where: Base-Base interactions energy: -365.503 where: short stacking energy: -157.905 Base-Backbone interact. energy: -0.525 local terms energy: -154.065723 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 8.130 (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: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -503.956839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.956839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.845397 (E_RNA) where: Base-Base interactions energy: -355.900 where: short stacking energy: -144.186 Base-Backbone interact. energy: -0.484 local terms energy: -152.460981 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -45.709 Dist. restrs. and SS energy: 4.889 (S_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: 127 Temperature: 1.150000 Total energy: -452.337903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.337903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.658937 (E_RNA) where: Base-Base interactions energy: -314.794 where: short stacking energy: -126.201 Base-Backbone interact. energy: -0.330 local terms energy: -143.534918 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 6.321 (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: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -470.742344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.742344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.378272 (E_RNA) where: Base-Base interactions energy: -340.599 where: short stacking energy: -138.147 Base-Backbone interact. energy: -0.053 local terms energy: -135.726180 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 5.636 (S_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: 127 Temperature: 1.250000 Total energy: -431.797520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.797520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.728611 (E_RNA) where: Base-Base interactions energy: -306.504 where: short stacking energy: -135.875 Base-Backbone interact. energy: -0.349 local terms energy: -133.875251 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 8.931 (S_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: 127 Temperature: 1.300000 Total energy: -406.131330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.131330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.223959 (E_RNA) where: Base-Base interactions energy: -286.540 where: short stacking energy: -116.493 Base-Backbone interact. energy: -0.724 local terms energy: -123.960139 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 5.093 (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: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -347.906866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.906866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.988843 (E_RNA) where: Base-Base interactions energy: -236.144 where: short stacking energy: -106.277 Base-Backbone interact. energy: -0.040 local terms energy: -117.804231 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -29.165 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -23.222 Dist. restrs. and SS energy: 6.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -524.287967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.287967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.364450 (E_RNA) where: Base-Base interactions energy: -373.686 where: short stacking energy: -149.463 Base-Backbone interact. energy: -0.623 local terms energy: -157.055486 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: 7.076 (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: 128 Temperature: 0.950000 Total energy: -514.227550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.227550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.480559 (E_RNA) where: Base-Base interactions energy: -357.060 where: short stacking energy: -158.869 Base-Backbone interact. energy: -0.458 local terms energy: -160.962464 where: bonds (distance) C4'-P energy: -32.615 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -45.956 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -526.213091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.213091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.939125 (E_RNA) where: Base-Base interactions energy: -370.609 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.103 local terms energy: -161.227025 where: bonds (distance) C4'-P energy: -30.378 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -46.030 Dist. restrs. and SS energy: 5.726 (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: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -503.612821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.612821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.524612 (E_RNA) where: Base-Base interactions energy: -346.475 where: short stacking energy: -151.605 Base-Backbone interact. energy: -0.007 local terms energy: -162.041996 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -37.196 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 4.912 (S_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: 128 Temperature: 1.100000 Total energy: -491.670277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.670277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.213452 (E_RNA) where: Base-Base interactions energy: -335.596 where: short stacking energy: -141.539 Base-Backbone interact. energy: -0.077 local terms energy: -160.541244 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -36.216 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 4.543 (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: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -474.567947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.567947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.033267 (E_RNA) where: Base-Base interactions energy: -331.641 where: short stacking energy: -138.769 Base-Backbone interact. energy: -0.291 local terms energy: -150.101801 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -41.424 Dist. restrs. and SS energy: 7.465 (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: 1 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -472.328626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.328626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.719440 (E_RNA) where: Base-Base interactions energy: -330.373 where: short stacking energy: -141.465 Base-Backbone interact. energy: -0.598 local terms energy: -149.748029 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 8.391 (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: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -428.909063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.909063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.403686 (E_RNA) where: Base-Base interactions energy: -306.196 where: short stacking energy: -132.969 Base-Backbone interact. energy: -0.291 local terms energy: -128.916732 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 6.495 (S_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: 128 Temperature: 1.300000 Total energy: -371.841284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.841284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.407057 (E_RNA) where: Base-Base interactions energy: -263.859 where: short stacking energy: -113.590 Base-Backbone interact. energy: -1.090 local terms energy: -109.458676 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -10.942 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 2.566 (S_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: 128 Temperature: 1.350000 Total energy: -370.091506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.091506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.609890 (E_RNA) where: Base-Base interactions energy: -251.704 where: short stacking energy: -106.287 Base-Backbone interact. energy: -1.158 local terms energy: -118.747491 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -26.230 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -545.118266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.118266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.905561 (E_RNA) where: Base-Base interactions energy: -384.896 where: short stacking energy: -163.607 Base-Backbone interact. energy: -0.290 local terms energy: -166.719540 where: bonds (distance) C4'-P energy: -30.779 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 6.787 (S_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: 129 Temperature: 0.950000 Total energy: -532.700269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.700269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.134365 (E_RNA) where: Base-Base interactions energy: -377.141 where: short stacking energy: -155.336 Base-Backbone interact. energy: -0.455 local terms energy: -163.538741 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -45.300 Dist. restrs. and SS energy: 8.434 (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: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -510.006672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.006672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.506224 (E_RNA) where: Base-Base interactions energy: -365.323 where: short stacking energy: -159.039 Base-Backbone interact. energy: -0.335 local terms energy: -150.848260 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -34.089 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 6.500 (S_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: 129 Temperature: 1.050000 Total energy: -520.090518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.090518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.452791 (E_RNA) where: Base-Base interactions energy: -377.661 where: short stacking energy: -148.806 Base-Backbone interact. energy: -1.806 local terms energy: -144.985548 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 4.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -490.772548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.772548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.346273 (E_RNA) where: Base-Base interactions energy: -336.629 where: short stacking energy: -141.681 Base-Backbone interact. energy: 1.137 local terms energy: -160.853863 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -483.419192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.419192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.508004 (E_RNA) where: Base-Base interactions energy: -346.270 where: short stacking energy: -145.901 Base-Backbone interact. energy: 1.669 local terms energy: -144.906613 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -50.333 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -449.698387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.698387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.404337 (E_RNA) where: Base-Base interactions energy: -321.857 where: short stacking energy: -121.641 Base-Backbone interact. energy: 0.653 local terms energy: -132.199856 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 3.706 (S_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: 129 Temperature: 1.250000 Total energy: -459.560546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.560546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.216503 (E_RNA) where: Base-Base interactions energy: -319.003 where: short stacking energy: -142.338 Base-Backbone interact. energy: -0.642 local terms energy: -146.571699 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: 6.656 (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: 129 Temperature: 1.300000 Total energy: -380.150416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.150416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.596553 (E_RNA) where: Base-Base interactions energy: -255.042 where: short stacking energy: -114.360 Base-Backbone interact. energy: -0.389 local terms energy: -128.165949 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: 3.446 (S_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: 129 Temperature: 1.350000 Total energy: -351.392993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.392993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.687310 (E_RNA) where: Base-Base interactions energy: -237.822 where: short stacking energy: -96.539 Base-Backbone interact. energy: 0.055 local terms energy: -118.920313 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -19.324 Dist. restrs. and SS energy: 5.294 (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: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -537.147721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.147721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.263763 (E_RNA) where: Base-Base interactions energy: -382.180 where: short stacking energy: -161.784 Base-Backbone interact. energy: -0.722 local terms energy: -160.361481 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 6.116 (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: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -539.544232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.544232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.738995 (E_RNA) where: Base-Base interactions energy: -385.156 where: short stacking energy: -159.441 Base-Backbone interact. energy: -0.017 local terms energy: -160.565056 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 6.195 (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: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -513.609642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.609642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.167190 (E_RNA) where: Base-Base interactions energy: -366.301 where: short stacking energy: -142.071 Base-Backbone interact. energy: 1.787 local terms energy: -152.653670 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 3.558 (S_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: 130 Temperature: 1.050000 Total energy: -501.510659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.510659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.957544 (E_RNA) where: Base-Base interactions energy: -343.050 where: short stacking energy: -163.727 Base-Backbone interact. energy: -0.157 local terms energy: -164.750410 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 6.447 (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: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -484.366467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.366467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.611640 (E_RNA) where: Base-Base interactions energy: -339.435 where: short stacking energy: -153.321 Base-Backbone interact. energy: -0.204 local terms energy: -148.973111 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 4.245 (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: 6 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -468.106792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.106792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.492973 (E_RNA) where: Base-Base interactions energy: -336.126 where: short stacking energy: -137.239 Base-Backbone interact. energy: -1.525 local terms energy: -134.841411 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 4.386 (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: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -453.043130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.043130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.779580 (E_RNA) where: Base-Base interactions energy: -307.944 where: short stacking energy: -130.120 Base-Backbone interact. energy: -0.647 local terms energy: -151.188432 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 6.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -437.869535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.869535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.683203 (E_RNA) where: Base-Base interactions energy: -305.966 where: short stacking energy: -122.178 Base-Backbone interact. energy: -0.776 local terms energy: -137.941266 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -7.783 tors. eta vs tors. theta energy: -41.581 Dist. restrs. and SS energy: 6.814 (S_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: 130 Temperature: 1.300000 Total energy: -365.074207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.074207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.399327 (E_RNA) where: Base-Base interactions energy: -247.803 where: short stacking energy: -97.853 Base-Backbone interact. energy: -1.162 local terms energy: -120.434833 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 4.325 (S_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: 130 Temperature: 1.350000 Total energy: -367.520844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.520844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.223573 (E_RNA) where: Base-Base interactions energy: -251.719 where: short stacking energy: -112.026 Base-Backbone interact. energy: -0.387 local terms energy: -119.117218 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 3.703 (S_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: 131 Temperature: 0.900000 Total energy: -540.170104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.170104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.376741 (E_RNA) where: Base-Base interactions energy: -382.062 where: short stacking energy: -157.205 Base-Backbone interact. energy: -0.152 local terms energy: -163.162506 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 5.207 (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: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -531.798896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.798896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.352205 (E_RNA) where: Base-Base interactions energy: -381.257 where: short stacking energy: -159.485 Base-Backbone interact. energy: 0.054 local terms energy: -157.149091 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -36.785 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -44.608 Dist. restrs. and SS energy: 6.553 (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: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -515.523006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.523006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.565722 (E_RNA) where: Base-Base interactions energy: -370.056 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.257 local terms energy: -153.252460 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -31.235 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 8.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -470.171581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.171581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.396702 (E_RNA) where: Base-Base interactions energy: -325.397 where: short stacking energy: -142.255 Base-Backbone interact. energy: -0.132 local terms energy: -149.867743 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -43.054 Dist. restrs. and SS energy: 5.225 (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: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -497.773966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.773966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.465885 (E_RNA) where: Base-Base interactions energy: -349.071 where: short stacking energy: -140.415 Base-Backbone interact. energy: -0.345 local terms energy: -153.049707 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -42.145 Dist. restrs. and SS energy: 4.692 (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: 6 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -464.094193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.094193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.336284 (E_RNA) where: Base-Base interactions energy: -317.244 where: short stacking energy: -146.974 Base-Backbone interact. energy: -0.153 local terms energy: -150.939290 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -40.726 Dist. restrs. and SS energy: 4.242 (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: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -450.431622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.431622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.999471 (E_RNA) where: Base-Base interactions energy: -321.857 where: short stacking energy: -135.328 Base-Backbone interact. energy: -0.242 local terms energy: -136.900609 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 8.568 (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: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -440.545455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.545455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.369779 (E_RNA) where: Base-Base interactions energy: -317.686 where: short stacking energy: -146.215 Base-Backbone interact. energy: -0.464 local terms energy: -131.219508 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 8.824 (S_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: 131 Temperature: 1.300000 Total energy: -363.345566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.345566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.516503 (E_RNA) where: Base-Base interactions energy: -275.592 where: short stacking energy: -116.726 Base-Backbone interact. energy: 1.048 local terms energy: -90.973304 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -5.141 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 2.171 (S_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: 131 Temperature: 1.350000 Total energy: -366.951647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.951647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.349335 (E_RNA) where: Base-Base interactions energy: -245.262 where: short stacking energy: -88.016 Base-Backbone interact. energy: -0.486 local terms energy: -122.601033 where: bonds (distance) C4'-P energy: -29.796 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -30.165 Dist. restrs. and SS energy: 1.398 (S_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: 132 Temperature: 0.900000 Total energy: -542.761428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.761428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.620885 (E_RNA) where: Base-Base interactions energy: -382.649 where: short stacking energy: -160.138 Base-Backbone interact. energy: -0.292 local terms energy: -163.679680 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -523.813053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.813053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.307335 (E_RNA) where: Base-Base interactions energy: -364.501 where: short stacking energy: -153.489 Base-Backbone interact. energy: -0.007 local terms energy: -165.798492 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -49.921 Dist. restrs. and SS energy: 6.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -531.762992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.762992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.310615 (E_RNA) where: Base-Base interactions energy: -381.050 where: short stacking energy: -172.220 Base-Backbone interact. energy: -0.001 local terms energy: -157.259388 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 6.548 (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: 132 Temperature: 1.050000 Total energy: -483.306303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.306303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.396788 (E_RNA) where: Base-Base interactions energy: -346.859 where: short stacking energy: -146.097 Base-Backbone interact. energy: -0.360 local terms energy: -140.177346 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -481.059360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.059360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.136629 (E_RNA) where: Base-Base interactions energy: -335.315 where: short stacking energy: -142.835 Base-Backbone interact. energy: -0.291 local terms energy: -152.530721 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -46.734 Dist. restrs. and SS energy: 7.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -464.715015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.715015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.845234 (E_RNA) where: Base-Base interactions energy: -319.097 where: short stacking energy: -128.111 Base-Backbone interact. energy: -0.957 local terms energy: -148.791864 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 4.130 (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: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -458.781214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.781214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.487824 (E_RNA) where: Base-Base interactions energy: -320.521 where: short stacking energy: -136.381 Base-Backbone interact. energy: -0.437 local terms energy: -145.529648 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -37.362 Dist. restrs. and SS energy: 7.707 (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: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -465.244647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.244647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.378767 (E_RNA) where: Base-Base interactions energy: -324.662 where: short stacking energy: -138.412 Base-Backbone interact. energy: -0.625 local terms energy: -146.091910 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 6.134 (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: 132 Temperature: 1.300000 Total energy: -379.150777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.150777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.234805 (E_RNA) where: Base-Base interactions energy: -255.759 where: short stacking energy: -99.123 Base-Backbone interact. energy: -0.302 local terms energy: -127.174058 where: bonds (distance) C4'-P energy: -31.941 bonds (distance) P-C4' energy: -26.313 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -392.337896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.337896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.752098 (E_RNA) where: Base-Base interactions energy: -272.886 where: short stacking energy: -119.421 Base-Backbone interact. energy: -0.319 local terms energy: -120.547004 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -33.085 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -539.875157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.875157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.260263 (E_RNA) where: Base-Base interactions energy: -384.222 where: short stacking energy: -164.112 Base-Backbone interact. energy: -0.758 local terms energy: -160.279958 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 5.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -531.144683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.144683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.245705 (E_RNA) where: Base-Base interactions energy: -385.634 where: short stacking energy: -165.204 Base-Backbone interact. energy: -0.561 local terms energy: -151.050658 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -503.835823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.835823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.080295 (E_RNA) where: Base-Base interactions energy: -355.630 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.004 local terms energy: -155.446869 where: bonds (distance) C4'-P energy: -34.557 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -42.919 Dist. restrs. and SS energy: 7.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -470.866906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.866906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.801635 (E_RNA) where: Base-Base interactions energy: -331.075 where: short stacking energy: -138.263 Base-Backbone interact. energy: -0.852 local terms energy: -143.874630 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -41.020 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -483.837991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.837991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.804139 (E_RNA) where: Base-Base interactions energy: -342.520 where: short stacking energy: -134.160 Base-Backbone interact. energy: -0.021 local terms energy: -145.263860 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 3.966 (S_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: 133 Temperature: 1.150000 Total energy: -455.052350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.052350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.074224 (E_RNA) where: Base-Base interactions energy: -330.925 where: short stacking energy: -135.840 Base-Backbone interact. energy: 1.273 local terms energy: -128.422007 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -31.866 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -458.410907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.410907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.104335 (E_RNA) where: Base-Base interactions energy: -320.088 where: short stacking energy: -124.934 Base-Backbone interact. energy: -0.581 local terms energy: -141.435577 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 3.693 (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: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -416.074769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.074769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.992408 (E_RNA) where: Base-Base interactions energy: -283.511 where: short stacking energy: -115.396 Base-Backbone interact. energy: -0.532 local terms energy: -133.949421 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -440.138352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.138352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.541934 (E_RNA) where: Base-Base interactions energy: -308.273 where: short stacking energy: -146.715 Base-Backbone interact. energy: -0.487 local terms energy: -138.781465 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -41.310 Dist. restrs. and SS energy: 7.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -374.928063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.928063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.760489 (E_RNA) where: Base-Base interactions energy: -252.139 where: short stacking energy: -107.112 Base-Backbone interact. energy: -0.467 local terms energy: -124.155031 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 1.832 (S_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: 134 Temperature: 0.900000 Total energy: -542.290545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.290545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.313496 (E_RNA) where: Base-Base interactions energy: -385.640 where: short stacking energy: -155.857 Base-Backbone interact. energy: -0.807 local terms energy: -160.867201 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -33.112 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -44.084 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -542.309840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.309840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.640618 (E_RNA) where: Base-Base interactions energy: -380.549 where: short stacking energy: -151.689 Base-Backbone interact. energy: -0.177 local terms energy: -166.914439 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -33.846 flat angles P-C4'-P energy: -27.198 tors. eta vs tors. theta energy: -47.577 Dist. restrs. and SS energy: 5.331 (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: 134 Temperature: 1.000000 Total energy: -502.353573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.353573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.981161 (E_RNA) where: Base-Base interactions energy: -358.347 where: short stacking energy: -149.671 Base-Backbone interact. energy: -0.420 local terms energy: -149.214150 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 5.628 (S_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: 134 Temperature: 1.050000 Total energy: -474.891317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.891317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.219020 (E_RNA) where: Base-Base interactions energy: -332.430 where: short stacking energy: -136.535 Base-Backbone interact. energy: -0.366 local terms energy: -145.422588 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -467.236636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.236636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.928997 (E_RNA) where: Base-Base interactions energy: -323.143 where: short stacking energy: -135.526 Base-Backbone interact. energy: -0.198 local terms energy: -149.587462 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -41.437 Dist. restrs. and SS energy: 5.692 (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: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -489.862126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.862126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.192036 (E_RNA) where: Base-Base interactions energy: -350.228 where: short stacking energy: -145.898 Base-Backbone interact. energy: -0.286 local terms energy: -143.678105 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -33.416 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 4.330 (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: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -469.709948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.709948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.929087 (E_RNA) where: Base-Base interactions energy: -338.053 where: short stacking energy: -151.539 Base-Backbone interact. energy: -0.074 local terms energy: -136.802759 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -408.682782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.682782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.412978 (E_RNA) where: Base-Base interactions energy: -286.836 where: short stacking energy: -104.364 Base-Backbone interact. energy: -0.072 local terms energy: -123.504957 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -26.402 Dist. restrs. and SS energy: 1.730 (S_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: 134 Temperature: 1.300000 Total energy: -442.397062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.397062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.626614 (E_RNA) where: Base-Base interactions energy: -313.702 where: short stacking energy: -139.002 Base-Backbone interact. energy: -0.349 local terms energy: -134.575643 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -40.409 Dist. restrs. and SS energy: 6.230 (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: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -387.005458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.005458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.399785 (E_RNA) where: Base-Base interactions energy: -268.414 where: short stacking energy: -108.245 Base-Backbone interact. energy: -0.900 local terms energy: -119.086261 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 1.394 (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: 135 Temperature: 0.900000 Total energy: -534.391555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.391555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.731486 (E_RNA) where: Base-Base interactions energy: -374.976 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.798 local terms energy: -161.957886 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -45.725 Dist. restrs. and SS energy: 3.340 (S_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: 135 Temperature: 0.950000 Total energy: -535.309056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.309056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.114456 (E_RNA) where: Base-Base interactions energy: -384.549 where: short stacking energy: -157.928 Base-Backbone interact. energy: -0.318 local terms energy: -157.247852 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 6.805 (S_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: 135 Temperature: 1.000000 Total energy: -514.934907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.934907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.323694 (E_RNA) where: Base-Base interactions energy: -361.276 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.648 local terms energy: -158.399374 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -26.783 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -496.617123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.617123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.075559 (E_RNA) where: Base-Base interactions energy: -345.455 where: short stacking energy: -154.482 Base-Backbone interact. energy: -0.045 local terms energy: -157.575307 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -46.678 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -489.810142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.810142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.478153 (E_RNA) where: Base-Base interactions energy: -340.195 where: short stacking energy: -136.442 Base-Backbone interact. energy: -1.384 local terms energy: -151.899814 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -30.356 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -482.284717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.284717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.018777 (E_RNA) where: Base-Base interactions energy: -340.963 where: short stacking energy: -147.717 Base-Backbone interact. energy: -0.267 local terms energy: -147.788095 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 6.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -445.317118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.317118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.634347 (E_RNA) where: Base-Base interactions energy: -312.589 where: short stacking energy: -126.101 Base-Backbone interact. energy: -0.793 local terms energy: -138.252891 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 6.317 (S_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: 135 Temperature: 1.250000 Total energy: -415.163280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.163280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.103183 (E_RNA) where: Base-Base interactions energy: -304.738 where: short stacking energy: -118.810 Base-Backbone interact. energy: -0.435 local terms energy: -113.930091 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -23.812 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -429.604128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.604128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.765185 (E_RNA) where: Base-Base interactions energy: -299.969 where: short stacking energy: -120.925 Base-Backbone interact. energy: 0.946 local terms energy: -138.742185 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 8.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -372.402288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.402288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.692261 (E_RNA) where: Base-Base interactions energy: -261.234 where: short stacking energy: -111.969 Base-Backbone interact. energy: 0.201 local terms energy: -112.659156 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -27.395 Dist. restrs. and SS energy: 1.290 (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: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -539.255352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.255352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.126525 (E_RNA) where: Base-Base interactions energy: -381.057 where: short stacking energy: -154.154 Base-Backbone interact. energy: -0.795 local terms energy: -162.275477 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -526.712398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.712398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.660613 (E_RNA) where: Base-Base interactions energy: -372.419 where: short stacking energy: -155.356 Base-Backbone interact. energy: -0.075 local terms energy: -159.166688 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -42.757 Dist. restrs. and SS energy: 4.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -505.431424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.431424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.266094 (E_RNA) where: Base-Base interactions energy: -351.006 where: short stacking energy: -158.080 Base-Backbone interact. energy: -0.090 local terms energy: -161.169956 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 6.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -504.136048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.136048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.501896 (E_RNA) where: Base-Base interactions energy: -352.838 where: short stacking energy: -156.016 Base-Backbone interact. energy: -0.403 local terms energy: -157.260539 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 6.366 (S_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: 136 Temperature: 1.100000 Total energy: -489.607746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.607746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.127758 (E_RNA) where: Base-Base interactions energy: -352.459 where: short stacking energy: -145.280 Base-Backbone interact. energy: -0.838 local terms energy: -142.831663 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 6.520 (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: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -463.078098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.078098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.183665 (E_RNA) where: Base-Base interactions energy: -321.467 where: short stacking energy: -142.117 Base-Backbone interact. energy: -0.183 local terms energy: -149.533820 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -40.875 Dist. restrs. and SS energy: 8.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -436.873383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.873383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.197209 (E_RNA) where: Base-Base interactions energy: -299.776 where: short stacking energy: -125.989 Base-Backbone interact. energy: -0.119 local terms energy: -143.301392 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -31.870 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -41.550 Dist. restrs. and SS energy: 6.324 (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: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -444.301834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.301834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.999036 (E_RNA) where: Base-Base interactions energy: -303.608 where: short stacking energy: -132.585 Base-Backbone interact. energy: -0.079 local terms energy: -148.311687 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 7.697 (S_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: 136 Temperature: 1.300000 Total energy: -417.268445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.268445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.531707 (E_RNA) where: Base-Base interactions energy: -300.305 where: short stacking energy: -130.276 Base-Backbone interact. energy: -0.661 local terms energy: -122.566248 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 6.263 (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: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -377.462823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.462823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.738779 (E_RNA) where: Base-Base interactions energy: -264.184 where: short stacking energy: -114.100 Base-Backbone interact. energy: -0.189 local terms energy: -115.365685 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -26.992 Dist. restrs. and SS energy: 2.276 (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: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -534.117518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.117518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.923297 (E_RNA) where: Base-Base interactions energy: -367.391 where: short stacking energy: -143.483 Base-Backbone interact. energy: -0.267 local terms energy: -173.265497 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -35.751 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 6.806 (S_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: 137 Temperature: 0.950000 Total energy: -534.320393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.320393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.550023 (E_RNA) where: Base-Base interactions energy: -376.454 where: short stacking energy: -161.133 Base-Backbone interact. energy: -0.104 local terms energy: -163.992200 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -33.701 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -48.842 Dist. restrs. and SS energy: 6.230 (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: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -517.943123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.943123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.546209 (E_RNA) where: Base-Base interactions energy: -367.202 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.053 local terms energy: -156.291034 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -505.379404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.379404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.916014 (E_RNA) where: Base-Base interactions energy: -352.515 where: short stacking energy: -156.377 Base-Backbone interact. energy: -0.018 local terms energy: -158.383764 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 5.537 (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: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -487.140243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.140243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.624659 (E_RNA) where: Base-Base interactions energy: -334.608 where: short stacking energy: -144.333 Base-Backbone interact. energy: 0.480 local terms energy: -156.497465 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -23.763 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -450.846696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.846696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.309017 (E_RNA) where: Base-Base interactions energy: -329.181 where: short stacking energy: -143.553 Base-Backbone interact. energy: -0.505 local terms energy: -128.623234 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 7.462 (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: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -438.750464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.750464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.623120 (E_RNA) where: Base-Base interactions energy: -309.746 where: short stacking energy: -123.039 Base-Backbone interact. energy: -0.166 local terms energy: -135.710762 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 6.873 (S_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: 137 Temperature: 1.250000 Total energy: -437.220957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.220957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.481019 (E_RNA) where: Base-Base interactions energy: -305.659 where: short stacking energy: -127.427 Base-Backbone interact. energy: -0.261 local terms energy: -138.561000 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -38.210 Dist. restrs. and SS energy: 7.260 (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: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -431.219087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.219087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.120639 (E_RNA) where: Base-Base interactions energy: -312.742 where: short stacking energy: -127.353 Base-Backbone interact. energy: -0.658 local terms energy: -121.720835 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -33.548 Dist. restrs. and SS energy: 3.902 (S_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: 137 Temperature: 1.350000 Total energy: -348.476165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.476165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.330515 (E_RNA) where: Base-Base interactions energy: -234.786 where: short stacking energy: -89.594 Base-Backbone interact. energy: -0.562 local terms energy: -115.982866 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: 2.854 (S_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: 138 Temperature: 0.900000 Total energy: -537.912372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.912372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.984284 (E_RNA) where: Base-Base interactions energy: -382.062 where: short stacking energy: -159.118 Base-Backbone interact. energy: -0.087 local terms energy: -161.834735 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 6.072 (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: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -530.524346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.524346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.492818 (E_RNA) where: Base-Base interactions energy: -370.644 where: short stacking energy: -170.318 Base-Backbone interact. energy: -0.796 local terms energy: -165.052214 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -49.652 Dist. restrs. and SS energy: 5.968 (S_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: 138 Temperature: 1.000000 Total energy: -511.992454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.992454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.788314 (E_RNA) where: Base-Base interactions energy: -364.366 where: short stacking energy: -155.526 Base-Backbone interact. energy: -0.441 local terms energy: -153.981514 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 6.796 (S_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: 138 Temperature: 1.050000 Total energy: -496.724321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.724321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.195607 (E_RNA) where: Base-Base interactions energy: -357.859 where: short stacking energy: -141.498 Base-Backbone interact. energy: -0.003 local terms energy: -146.332732 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 7.471 (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: 138 Temperature: 1.100000 Total energy: -484.441017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.441017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.006888 (E_RNA) where: Base-Base interactions energy: -323.329 where: short stacking energy: -133.781 Base-Backbone interact. energy: -0.005 local terms energy: -165.672615 where: bonds (distance) C4'-P energy: -36.180 bonds (distance) P-C4' energy: -34.634 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 4.566 (S_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: 138 Temperature: 1.150000 Total energy: -470.570534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.570534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.953479 (E_RNA) where: Base-Base interactions energy: -325.865 where: short stacking energy: -134.639 Base-Backbone interact. energy: -0.017 local terms energy: -151.071314 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -41.348 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -456.223757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.223757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.089729 (E_RNA) where: Base-Base interactions energy: -304.098 where: short stacking energy: -134.441 Base-Backbone interact. energy: -0.296 local terms energy: -157.695644 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 5.866 (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: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -413.302455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.302455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.360598 (E_RNA) where: Base-Base interactions energy: -299.134 where: short stacking energy: -122.905 Base-Backbone interact. energy: -1.587 local terms energy: -119.640352 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -31.981 Dist. restrs. and SS energy: 7.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -365.130358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.130358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.897564 (E_RNA) where: Base-Base interactions energy: -246.569 where: short stacking energy: -92.947 Base-Backbone interact. energy: -1.098 local terms energy: -122.230445 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -25.653 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: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -390.746491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.746491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.665634 (E_RNA) where: Base-Base interactions energy: -288.260 where: short stacking energy: -111.243 Base-Backbone interact. energy: -0.777 local terms energy: -104.628856 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -21.441 Dist. restrs. and SS energy: 2.919 (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: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -536.378910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.378910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.514958 (E_RNA) where: Base-Base interactions energy: -378.914 where: short stacking energy: -161.869 Base-Backbone interact. energy: 0.030 local terms energy: -164.630797 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 7.136 (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: 139 Temperature: 0.950000 Total energy: -527.881353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.881353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.771849 (E_RNA) where: Base-Base interactions energy: -372.114 where: short stacking energy: -154.231 Base-Backbone interact. energy: -0.830 local terms energy: -158.828181 where: bonds (distance) C4'-P energy: -33.604 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -514.664765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.664765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.813796 (E_RNA) where: Base-Base interactions energy: -371.099 where: short stacking energy: -144.676 Base-Backbone interact. energy: -0.678 local terms energy: -152.036727 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -44.728 Dist. restrs. and SS energy: 9.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -504.703718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.703718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.722711 (E_RNA) where: Base-Base interactions energy: -368.256 where: short stacking energy: -154.465 Base-Backbone interact. energy: -0.547 local terms energy: -142.918965 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 7.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -470.137136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.137136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.072179 (E_RNA) where: Base-Base interactions energy: -334.641 where: short stacking energy: -142.060 Base-Backbone interact. energy: -0.135 local terms energy: -144.296179 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 8.935 (S_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: 139 Temperature: 1.150000 Total energy: -466.293530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.293530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.773127 (E_RNA) where: Base-Base interactions energy: -320.763 where: short stacking energy: -148.541 Base-Backbone interact. energy: 2.270 local terms energy: -156.279855 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -45.170 Dist. restrs. and SS energy: 8.480 (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: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -435.242848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.242848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.908554 (E_RNA) where: Base-Base interactions energy: -310.278 where: short stacking energy: -126.930 Base-Backbone interact. energy: -0.129 local terms energy: -129.501416 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -393.688826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.688826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.829586 (E_RNA) where: Base-Base interactions energy: -267.845 where: short stacking energy: -111.185 Base-Backbone interact. energy: -0.859 local terms energy: -128.125958 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -34.300 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -24.046 Dist. restrs. and SS energy: 3.141 (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: 139 Temperature: 1.300000 Total energy: -387.292915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.292915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.168259 (E_RNA) where: Base-Base interactions energy: -266.661 where: short stacking energy: -121.306 Base-Backbone interact. energy: 0.596 local terms energy: -125.103582 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 3.875 (S_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: 139 Temperature: 1.350000 Total energy: -369.279971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.279971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.274980 (E_RNA) where: Base-Base interactions energy: -246.484 where: short stacking energy: -105.663 Base-Backbone interact. energy: -0.846 local terms energy: -123.944791 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -534.613772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.613772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.911401 (E_RNA) where: Base-Base interactions energy: -380.270 where: short stacking energy: -163.442 Base-Backbone interact. energy: -0.520 local terms energy: -159.121071 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -42.047 Dist. restrs. and SS energy: 5.298 (S_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: 140 Temperature: 0.950000 Total energy: -532.215869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.215869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.893428 (E_RNA) where: Base-Base interactions energy: -380.421 where: short stacking energy: -156.774 Base-Backbone interact. energy: 0.069 local terms energy: -155.541432 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -499.146957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.146957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.325824 (E_RNA) where: Base-Base interactions energy: -350.410 where: short stacking energy: -143.942 Base-Backbone interact. energy: -0.317 local terms energy: -152.598491 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -498.425921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.425921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.912953 (E_RNA) where: Base-Base interactions energy: -357.249 where: short stacking energy: -156.058 Base-Backbone interact. energy: -0.394 local terms energy: -146.269955 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 5.487 (S_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: 140 Temperature: 1.100000 Total energy: -469.128078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.128078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.839012 (E_RNA) where: Base-Base interactions energy: -336.706 where: short stacking energy: -136.948 Base-Backbone interact. energy: -0.775 local terms energy: -137.357503 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 5.711 (S_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: 140 Temperature: 1.150000 Total energy: -475.427752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.427752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.062614 (E_RNA) where: Base-Base interactions energy: -332.355 where: short stacking energy: -141.913 Base-Backbone interact. energy: -0.718 local terms energy: -149.989982 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -43.046 Dist. restrs. and SS energy: 7.635 (S_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: 140 Temperature: 1.200000 Total energy: -463.322004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.322004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.830462 (E_RNA) where: Base-Base interactions energy: -330.520 where: short stacking energy: -144.237 Base-Backbone interact. energy: -0.621 local terms energy: -137.689541 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -387.909550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.909550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.984965 (E_RNA) where: Base-Base interactions energy: -268.866 where: short stacking energy: -120.374 Base-Backbone interact. energy: -0.569 local terms energy: -123.549897 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 5.075 (S_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: 140 Temperature: 1.300000 Total energy: -401.219787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.219787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.731821 (E_RNA) where: Base-Base interactions energy: -268.914 where: short stacking energy: -102.184 Base-Backbone interact. energy: -1.639 local terms energy: -134.179063 where: bonds (distance) C4'-P energy: -32.750 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 3.512 (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: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -383.965547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.965547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.249012 (E_RNA) where: Base-Base interactions energy: -274.638 where: short stacking energy: -108.489 Base-Backbone interact. energy: 0.789 local terms energy: -111.400033 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -26.741 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -541.026828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.026828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.386696 (E_RNA) where: Base-Base interactions energy: -394.065 where: short stacking energy: -157.486 Base-Backbone interact. energy: -1.051 local terms energy: -150.270939 where: bonds (distance) C4'-P energy: -32.637 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 4.360 (S_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: -522.184298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.184298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.707349 (E_RNA) where: Base-Base interactions energy: -355.370 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.184 local terms energy: -172.153646 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 5.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -509.668759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.668759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.000587 (E_RNA) where: Base-Base interactions energy: -361.676 where: short stacking energy: -151.476 Base-Backbone interact. energy: -0.167 local terms energy: -154.157542 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -45.130 Dist. restrs. and SS energy: 6.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -506.578785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.578785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.278187 (E_RNA) where: Base-Base interactions energy: -358.208 where: short stacking energy: -152.658 Base-Backbone interact. energy: -0.507 local terms energy: -154.563181 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 6.699 (S_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: 141 Temperature: 1.100000 Total energy: -478.483591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.483591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.846172 (E_RNA) where: Base-Base interactions energy: -338.652 where: short stacking energy: -142.358 Base-Backbone interact. energy: -0.167 local terms energy: -146.027271 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -31.302 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -470.713576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.713576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.310625 (E_RNA) where: Base-Base interactions energy: -342.515 where: short stacking energy: -136.079 Base-Backbone interact. energy: -0.340 local terms energy: -133.456109 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -472.395294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.395294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.752055 (E_RNA) where: Base-Base interactions energy: -338.792 where: short stacking energy: -137.393 Base-Backbone interact. energy: -1.916 local terms energy: -137.043200 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -34.095 Dist. restrs. and SS energy: 5.357 (S_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: 141 Temperature: 1.250000 Total energy: -408.462226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.462226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.673110 (E_RNA) where: Base-Base interactions energy: -281.883 where: short stacking energy: -116.569 Base-Backbone interact. energy: -0.835 local terms energy: -127.955428 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: 2.211 (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: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -384.234290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.234290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.749425 (E_RNA) where: Base-Base interactions energy: -289.609 where: short stacking energy: -115.454 Base-Backbone interact. energy: -0.469 local terms energy: -96.670967 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -24.115 Dist. restrs. and SS energy: 2.515 (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: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -349.133895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.133895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.594521 (E_RNA) where: Base-Base interactions energy: -239.982 where: short stacking energy: -89.116 Base-Backbone interact. energy: 1.014 local terms energy: -111.626142 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -14.050 Dist. restrs. and SS energy: 1.461 (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: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -537.221236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.221236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.106587 (E_RNA) where: Base-Base interactions energy: -391.679 where: short stacking energy: -158.347 Base-Backbone interact. energy: -0.305 local terms energy: -151.122739 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -43.325 Dist. restrs. and SS energy: 5.885 (S_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: -515.523564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.523564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.484883 (E_RNA) where: Base-Base interactions energy: -358.542 where: short stacking energy: -150.725 Base-Backbone interact. energy: -1.193 local terms energy: -159.750148 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 3.961 (S_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: 142 Temperature: 1.000000 Total energy: -490.476194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.476194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.013368 (E_RNA) where: Base-Base interactions energy: -343.131 where: short stacking energy: -139.309 Base-Backbone interact. energy: -1.015 local terms energy: -149.866903 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -43.017 Dist. restrs. and SS energy: 3.537 (S_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: 142 Temperature: 1.050000 Total energy: -498.904240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.904240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.891452 (E_RNA) where: Base-Base interactions energy: -346.815 where: short stacking energy: -150.661 Base-Backbone interact. energy: -0.640 local terms energy: -156.436745 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -485.865973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.865973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.388273 (E_RNA) where: Base-Base interactions energy: -344.539 where: short stacking energy: -156.900 Base-Backbone interact. energy: -0.074 local terms energy: -147.775167 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -40.993 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -452.520533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.520533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.730285 (E_RNA) where: Base-Base interactions energy: -331.557 where: short stacking energy: -138.643 Base-Backbone interact. energy: -0.360 local terms energy: -127.813216 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -41.140 Dist. restrs. and SS energy: 7.210 (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: 142 Temperature: 1.200000 Total energy: -458.349803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.349803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.832132 (E_RNA) where: Base-Base interactions energy: -335.852 where: short stacking energy: -139.267 Base-Backbone interact. energy: -0.170 local terms energy: -130.810767 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 8.482 (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: 142 Temperature: 1.250000 Total energy: -425.632843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.632843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.929110 (E_RNA) where: Base-Base interactions energy: -294.494 where: short stacking energy: -132.513 Base-Backbone interact. energy: -0.146 local terms energy: -138.289315 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 7.296 (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: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -374.006311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.006311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.955897 (E_RNA) where: Base-Base interactions energy: -265.123 where: short stacking energy: -104.257 Base-Backbone interact. energy: -0.701 local terms energy: -110.131297 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -14.579 Dist. restrs. and SS energy: 1.950 (S_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: 142 Temperature: 1.350000 Total energy: -369.118496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.118496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.435589 (E_RNA) where: Base-Base interactions energy: -266.144 where: short stacking energy: -103.093 Base-Backbone interact. energy: -0.204 local terms energy: -104.087316 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 1.317 (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: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -532.431439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.431439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.674932 (E_RNA) where: Base-Base interactions energy: -375.247 where: short stacking energy: -147.965 Base-Backbone interact. energy: -0.877 local terms energy: -163.550126 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -44.597 Dist. restrs. and SS energy: 7.243 (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: 143 Temperature: 0.950000 Total energy: -532.125980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.125980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.996886 (E_RNA) where: Base-Base interactions energy: -383.185 where: short stacking energy: -166.582 Base-Backbone interact. energy: -0.090 local terms energy: -154.722314 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -46.325 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -509.300795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.300795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.840011 (E_RNA) where: Base-Base interactions energy: -362.354 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.084 local terms energy: -151.402175 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 4.539 (S_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: 143 Temperature: 1.050000 Total energy: -494.988560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.988560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.612260 (E_RNA) where: Base-Base interactions energy: -338.495 where: short stacking energy: -144.138 Base-Backbone interact. energy: -0.074 local terms energy: -162.043417 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 5.624 (S_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: -491.817972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.817972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.643043 (E_RNA) where: Base-Base interactions energy: -339.233 where: short stacking energy: -155.561 Base-Backbone interact. energy: -0.021 local terms energy: -159.389884 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 6.825 (S_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: 143 Temperature: 1.150000 Total energy: -460.324666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.324666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.579931 (E_RNA) where: Base-Base interactions energy: -327.412 where: short stacking energy: -127.148 Base-Backbone interact. energy: -0.667 local terms energy: -137.500914 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -30.690 Dist. restrs. and SS energy: 5.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -453.780974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.780974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.679380 (E_RNA) where: Base-Base interactions energy: -334.374 where: short stacking energy: -127.136 Base-Backbone interact. energy: -0.113 local terms energy: -122.192676 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 2.898 (S_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: 143 Temperature: 1.250000 Total energy: -417.340202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.340202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.197792 (E_RNA) where: Base-Base interactions energy: -297.068 where: short stacking energy: -121.147 Base-Backbone interact. energy: -0.117 local terms energy: -126.012747 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 5.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -371.712114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.712114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.555928 (E_RNA) where: Base-Base interactions energy: -254.485 where: short stacking energy: -101.036 Base-Backbone interact. energy: 0.068 local terms energy: -118.139017 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -21.055 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: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -334.976298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.976298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.898913 (E_RNA) where: Base-Base interactions energy: -216.829 where: short stacking energy: -88.442 Base-Backbone interact. energy: 0.634 local terms energy: -121.703575 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -14.239 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -537.262774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.262774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.390216 (E_RNA) where: Base-Base interactions energy: -387.824 where: short stacking energy: -159.631 Base-Backbone interact. energy: -0.458 local terms energy: -154.108145 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 5.127 (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: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -527.441393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.441393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.897124 (E_RNA) where: Base-Base interactions energy: -378.313 where: short stacking energy: -164.579 Base-Backbone interact. energy: -0.081 local terms energy: -154.502589 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -45.035 Dist. restrs. and SS energy: 5.456 (S_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: 144 Temperature: 1.000000 Total energy: -529.456757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.456757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.668799 (E_RNA) where: Base-Base interactions energy: -371.007 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.259 local terms energy: -163.402083 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -46.953 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -478.007965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.007965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.671035 (E_RNA) where: Base-Base interactions energy: -334.888 where: short stacking energy: -147.772 Base-Backbone interact. energy: 0.374 local terms energy: -149.156113 where: bonds (distance) C4'-P energy: -28.923 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 5.663 (S_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: 144 Temperature: 1.100000 Total energy: -500.210039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.210039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.971466 (E_RNA) where: Base-Base interactions energy: -354.935 where: short stacking energy: -148.862 Base-Backbone interact. energy: -0.067 local terms energy: -149.968675 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -41.998 Dist. restrs. and SS energy: 4.761 (S_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: 144 Temperature: 1.150000 Total energy: -447.006923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.006923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.464866 (E_RNA) where: Base-Base interactions energy: -319.394 where: short stacking energy: -126.759 Base-Backbone interact. energy: -0.796 local terms energy: -131.274092 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -6.958 tors. eta vs tors. theta energy: -36.067 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -421.022451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.022451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.792992 (E_RNA) where: Base-Base interactions energy: -281.275 where: short stacking energy: -130.726 Base-Backbone interact. energy: -0.069 local terms energy: -143.449689 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 3.771 (S_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: -467.993823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.993823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.499995 (E_RNA) where: Base-Base interactions energy: -334.811 where: short stacking energy: -144.834 Base-Backbone interact. energy: -0.177 local terms energy: -140.511765 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 7.506 (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: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -393.715748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.715748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.214402 (E_RNA) where: Base-Base interactions energy: -270.006 where: short stacking energy: -109.038 Base-Backbone interact. energy: -2.916 local terms energy: -124.291822 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -29.698 Dist. restrs. and SS energy: 3.499 (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: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -331.036741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.036741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.225027 (E_RNA) where: Base-Base interactions energy: -218.248 where: short stacking energy: -95.528 Base-Backbone interact. energy: -0.707 local terms energy: -116.269824 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -19.446 Dist. restrs. and SS energy: 4.188 (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: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -528.460638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.460638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.560845 (E_RNA) where: Base-Base interactions energy: -373.433 where: short stacking energy: -144.232 Base-Backbone interact. energy: -0.452 local terms energy: -158.676075 where: bonds (distance) C4'-P energy: -32.056 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -530.239090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.239090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.358489 (E_RNA) where: Base-Base interactions energy: -378.773 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.102 local terms energy: -155.483459 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -45.314 Dist. restrs. and SS energy: 4.119 (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: 145 Temperature: 1.000000 Total energy: -524.864226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.864226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.818441 (E_RNA) where: Base-Base interactions energy: -362.848 where: short stacking energy: -154.257 Base-Backbone interact. energy: -1.371 local terms energy: -166.599251 where: bonds (distance) C4'-P energy: -31.691 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -47.653 Dist. restrs. and SS energy: 5.954 (S_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: 145 Temperature: 1.050000 Total energy: -519.202516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.202516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.902274 (E_RNA) where: Base-Base interactions energy: -355.881 where: short stacking energy: -150.255 Base-Backbone interact. energy: -0.293 local terms energy: -169.728007 where: bonds (distance) C4'-P energy: -31.510 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 6.700 (S_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: -471.152417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.152417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.678393 (E_RNA) where: Base-Base interactions energy: -319.086 where: short stacking energy: -138.237 Base-Backbone interact. energy: -0.411 local terms energy: -159.181758 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 7.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -441.914778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.914778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.160708 (E_RNA) where: Base-Base interactions energy: -295.252 where: short stacking energy: -136.709 Base-Backbone interact. energy: -0.753 local terms energy: -148.156191 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 2.246 (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: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -434.210209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.210209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.648328 (E_RNA) where: Base-Base interactions energy: -316.842 where: short stacking energy: -122.669 Base-Backbone interact. energy: -1.177 local terms energy: -122.629348 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -29.673 Dist. restrs. and SS energy: 6.438 (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: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -431.570362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.570362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.624475 (E_RNA) where: Base-Base interactions energy: -297.492 where: short stacking energy: -126.501 Base-Backbone interact. energy: -0.170 local terms energy: -134.962234 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -439.376155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.376155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.793421 (E_RNA) where: Base-Base interactions energy: -313.686 where: short stacking energy: -119.882 Base-Backbone interact. energy: -0.127 local terms energy: -129.981197 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 4.417 (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: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -350.706280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.706280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.210080 (E_RNA) where: Base-Base interactions energy: -248.388 where: short stacking energy: -94.154 Base-Backbone interact. energy: -0.722 local terms energy: -105.100522 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -8.764 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: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -544.210708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.210708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.471686 (E_RNA) where: Base-Base interactions energy: -380.615 where: short stacking energy: -162.521 Base-Backbone interact. energy: -1.197 local terms energy: -165.659674 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 3.261 (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: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -535.859666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.859666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.456351 (E_RNA) where: Base-Base interactions energy: -381.384 where: short stacking energy: -145.463 Base-Backbone interact. energy: -0.506 local terms energy: -157.566894 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -32.307 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -42.814 Dist. restrs. and SS energy: 3.597 (S_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: 146 Temperature: 1.000000 Total energy: -524.745170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.745170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.941522 (E_RNA) where: Base-Base interactions energy: -373.166 where: short stacking energy: -160.396 Base-Backbone interact. energy: -0.422 local terms energy: -158.352996 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -23.605 tors. eta vs tors. theta energy: -47.967 Dist. restrs. and SS energy: 7.196 (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: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -520.958530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.958530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.113142 (E_RNA) where: Base-Base interactions energy: -364.839 where: short stacking energy: -155.914 Base-Backbone interact. energy: -0.775 local terms energy: -160.498783 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 5.155 (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: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -470.375211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.375211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.560599 (E_RNA) where: Base-Base interactions energy: -338.270 where: short stacking energy: -144.876 Base-Backbone interact. energy: -0.025 local terms energy: -138.265386 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 6.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -468.507056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.507056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.509066 (E_RNA) where: Base-Base interactions energy: -334.918 where: short stacking energy: -140.831 Base-Backbone interact. energy: 0.453 local terms energy: -139.043677 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -449.063570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.063570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.641842 (E_RNA) where: Base-Base interactions energy: -312.410 where: short stacking energy: -117.864 Base-Backbone interact. energy: -0.234 local terms energy: -139.997430 where: bonds (distance) C4'-P energy: -31.449 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -33.176 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -413.266448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.266448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.203401 (E_RNA) where: Base-Base interactions energy: -288.029 where: short stacking energy: -124.376 Base-Backbone interact. energy: -1.289 local terms energy: -126.885033 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 2.937 (S_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: 146 Temperature: 1.300000 Total energy: -364.764577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.764577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.903771 (E_RNA) where: Base-Base interactions energy: -261.536 where: short stacking energy: -105.973 Base-Backbone interact. energy: -0.083 local terms energy: -108.285141 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -12.214 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -422.207556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.207556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.487085 (E_RNA) where: Base-Base interactions energy: -296.671 where: short stacking energy: -130.303 Base-Backbone interact. energy: -0.142 local terms energy: -133.674599 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -38.886 Dist. restrs. and SS energy: 8.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -543.240664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.240664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.226371 (E_RNA) where: Base-Base interactions energy: -383.251 where: short stacking energy: -159.322 Base-Backbone interact. energy: -0.411 local terms energy: -165.564028 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 5.986 (S_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: 147 Temperature: 0.950000 Total energy: -531.481753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.481753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.310585 (E_RNA) where: Base-Base interactions energy: -376.764 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.813 local terms energy: -160.734117 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 6.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -522.829332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.829332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.112476 (E_RNA) where: Base-Base interactions energy: -377.524 where: short stacking energy: -154.259 Base-Backbone interact. energy: -0.427 local terms energy: -151.161105 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 6.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -515.390838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.390838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.602970 (E_RNA) where: Base-Base interactions energy: -369.422 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.849 local terms energy: -150.331191 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 5.212 (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: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -483.973509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.973509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.937718 (E_RNA) where: Base-Base interactions energy: -342.286 where: short stacking energy: -150.165 Base-Backbone interact. energy: -0.100 local terms energy: -147.552076 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -43.722 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -477.697002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.697002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.720921 (E_RNA) where: Base-Base interactions energy: -332.410 where: short stacking energy: -153.620 Base-Backbone interact. energy: -0.262 local terms energy: -149.048926 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -33.355 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -42.970 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -426.985228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.985228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.417099 (E_RNA) where: Base-Base interactions energy: -314.392 where: short stacking energy: -131.778 Base-Backbone interact. energy: -0.531 local terms energy: -118.494642 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 6.432 (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: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -370.394832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.394832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.009148 (E_RNA) where: Base-Base interactions energy: -267.983 where: short stacking energy: -109.196 Base-Backbone interact. energy: -0.591 local terms energy: -103.435256 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -431.728055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.728055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.018324 (E_RNA) where: Base-Base interactions energy: -301.788 where: short stacking energy: -142.998 Base-Backbone interact. energy: -0.375 local terms energy: -132.855628 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -43.630 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -384.127406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.127406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.066034 (E_RNA) where: Base-Base interactions energy: -260.801 where: short stacking energy: -106.268 Base-Backbone interact. energy: -0.934 local terms energy: -125.331603 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -29.201 Dist. restrs. and SS energy: 2.939 (S_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: 148 Temperature: 0.900000 Total energy: -548.626937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.626937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.697139 (E_RNA) where: Base-Base interactions energy: -388.763 where: short stacking energy: -152.787 Base-Backbone interact. energy: -0.108 local terms energy: -163.826128 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -33.191 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 4.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -526.763753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.763753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.158391 (E_RNA) where: Base-Base interactions energy: -367.195 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.049 local terms energy: -167.914403 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 8.395 (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: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -509.429215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.429215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.399261 (E_RNA) where: Base-Base interactions energy: -358.638 where: short stacking energy: -162.485 Base-Backbone interact. energy: -0.040 local terms energy: -158.721994 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -32.121 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 7.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -506.229033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.229033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.582036 (E_RNA) where: Base-Base interactions energy: -358.884 where: short stacking energy: -145.684 Base-Backbone interact. energy: -0.485 local terms energy: -153.213062 where: bonds (distance) C4'-P energy: -30.304 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -41.852 Dist. restrs. and SS energy: 6.353 (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: 148 Temperature: 1.100000 Total energy: -462.295692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.295692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.304673 (E_RNA) where: Base-Base interactions energy: -316.204 where: short stacking energy: -128.034 Base-Backbone interact. energy: -1.377 local terms energy: -152.722922 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 8.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -461.658777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.658777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.645572 (E_RNA) where: Base-Base interactions energy: -329.379 where: short stacking energy: -142.360 Base-Backbone interact. energy: -0.161 local terms energy: -136.104631 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -38.574 Dist. restrs. and SS energy: 3.987 (S_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: 148 Temperature: 1.200000 Total energy: -420.009475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.009475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.781726 (E_RNA) where: Base-Base interactions energy: -290.313 where: short stacking energy: -127.947 Base-Backbone interact. energy: -0.314 local terms energy: -130.154173 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -32.913 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: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -430.553925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.553925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.468013 (E_RNA) where: Base-Base interactions energy: -303.225 where: short stacking energy: -115.512 Base-Backbone interact. energy: -0.145 local terms energy: -132.098022 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 4.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -430.058241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.058241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.415576 (E_RNA) where: Base-Base interactions energy: -308.769 where: short stacking energy: -127.601 Base-Backbone interact. energy: -0.312 local terms energy: -127.334835 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 6.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -360.564804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.564804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.910803 (E_RNA) where: Base-Base interactions energy: -260.248 where: short stacking energy: -102.505 Base-Backbone interact. energy: 0.427 local terms energy: -103.089783 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 2.346 (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: 149 Temperature: 0.900000 Total energy: -543.161336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.161336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.063745 (E_RNA) where: Base-Base interactions energy: -388.603 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.978 local terms energy: -159.482976 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -41.503 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -514.335949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.335949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.854337 (E_RNA) where: Base-Base interactions energy: -365.298 where: short stacking energy: -160.159 Base-Backbone interact. energy: -0.825 local terms energy: -154.731411 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -42.022 Dist. restrs. and SS energy: 6.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -516.981213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.981213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.272992 (E_RNA) where: Base-Base interactions energy: -362.089 where: short stacking energy: -152.806 Base-Backbone interact. energy: 0.724 local terms energy: -160.907550 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 5.292 (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: 149 Temperature: 1.050000 Total energy: -507.195430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.195430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.856017 (E_RNA) where: Base-Base interactions energy: -368.432 where: short stacking energy: -145.496 Base-Backbone interact. energy: -0.422 local terms energy: -144.001921 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -37.759 Dist. restrs. and SS energy: 5.661 (S_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: 149 Temperature: 1.100000 Total energy: -486.759673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.759673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.385256 (E_RNA) where: Base-Base interactions energy: -337.980 where: short stacking energy: -148.912 Base-Backbone interact. energy: -0.175 local terms energy: -153.229931 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: 4.626 (S_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: 149 Temperature: 1.150000 Total energy: -458.692187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.692187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.805809 (E_RNA) where: Base-Base interactions energy: -317.150 where: short stacking energy: -147.136 Base-Backbone interact. energy: -0.189 local terms energy: -146.466779 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -43.776 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -431.200203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.200203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.206038 (E_RNA) where: Base-Base interactions energy: -304.593 where: short stacking energy: -125.480 Base-Backbone interact. energy: -0.784 local terms energy: -130.828634 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -452.905436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.905436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.780314 (E_RNA) where: Base-Base interactions energy: -310.304 where: short stacking energy: -125.369 Base-Backbone interact. energy: 0.279 local terms energy: -147.755785 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -42.359 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -442.702106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.702106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.024207 (E_RNA) where: Base-Base interactions energy: -318.827 where: short stacking energy: -130.018 Base-Backbone interact. energy: -0.173 local terms energy: -129.023608 where: bonds (distance) C4'-P energy: -7.420 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -31.440 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 5.322 (S_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: -373.932263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.932263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.020803 (E_RNA) where: Base-Base interactions energy: -265.373 where: short stacking energy: -100.768 Base-Backbone interact. energy: -0.286 local terms energy: -111.362621 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -541.330026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.330026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.156321 (E_RNA) where: Base-Base interactions energy: -386.952 where: short stacking energy: -157.700 Base-Backbone interact. energy: 0.235 local terms energy: -161.439803 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 6.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -538.315773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.315773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.632749 (E_RNA) where: Base-Base interactions energy: -375.157 where: short stacking energy: -151.449 Base-Backbone interact. energy: -0.126 local terms energy: -168.349357 where: bonds (distance) C4'-P energy: -33.962 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 5.317 (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: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -498.937004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.937004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.510854 (E_RNA) where: Base-Base interactions energy: -365.413 where: short stacking energy: -153.927 Base-Backbone interact. energy: 1.034 local terms energy: -138.131736 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 3.574 (S_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: 150 Temperature: 1.050000 Total energy: -504.626810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.626810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.693197 (E_RNA) where: Base-Base interactions energy: -357.255 where: short stacking energy: -155.093 Base-Backbone interact. energy: 0.153 local terms energy: -152.590551 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -46.103 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -482.882352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.882352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.063579 (E_RNA) where: Base-Base interactions energy: -334.833 where: short stacking energy: -143.109 Base-Backbone interact. energy: -1.392 local terms energy: -151.839317 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 5.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -461.886171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.886171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.269984 (E_RNA) where: Base-Base interactions energy: -313.223 where: short stacking energy: -131.761 Base-Backbone interact. energy: -0.178 local terms energy: -156.869945 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 8.384 (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: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -461.919881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.919881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.132931 (E_RNA) where: Base-Base interactions energy: -325.312 where: short stacking energy: -149.200 Base-Backbone interact. energy: -0.053 local terms energy: -141.767989 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -45.655 Dist. restrs. and SS energy: 5.213 (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: 150 Temperature: 1.250000 Total energy: -451.159118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.159118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.069549 (E_RNA) where: Base-Base interactions energy: -306.427 where: short stacking energy: -138.754 Base-Backbone interact. energy: -0.097 local terms energy: -151.545864 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 6.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -422.022638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.022638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.446899 (E_RNA) where: Base-Base interactions energy: -309.241 where: short stacking energy: -120.795 Base-Backbone interact. energy: 2.741 local terms energy: -119.946738 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 4.424 (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: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -392.690207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.690207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.253071 (E_RNA) where: Base-Base interactions energy: -267.368 where: short stacking energy: -107.897 Base-Backbone interact. energy: -0.280 local terms energy: -128.605016 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 3.563 (S_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: 151 Temperature: 0.900000 Total energy: -531.484287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.484287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.314327 (E_RNA) where: Base-Base interactions energy: -378.174 where: short stacking energy: -143.923 Base-Backbone interact. energy: -0.256 local terms energy: -160.884176 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -40.292 Dist. restrs. and SS energy: 7.830 (S_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: 151 Temperature: 0.950000 Total energy: -525.420993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.420993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.649255 (E_RNA) where: Base-Base interactions energy: -374.583 where: short stacking energy: -154.398 Base-Backbone interact. energy: -0.882 local terms energy: -155.184781 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 5.228 (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: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -528.697610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.697610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.358390 (E_RNA) where: Base-Base interactions energy: -369.430 where: short stacking energy: -149.092 Base-Backbone interact. energy: -0.593 local terms energy: -164.334649 where: bonds (distance) C4'-P energy: -32.552 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -33.327 flat angles P-C4'-P energy: -20.969 tors. eta vs tors. theta energy: -47.499 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -496.742151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.742151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.788388 (E_RNA) where: Base-Base interactions energy: -344.522 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.896 local terms energy: -158.369851 where: bonds (distance) C4'-P energy: -32.590 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -43.082 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -498.155678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.155678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.735830 (E_RNA) where: Base-Base interactions energy: -367.129 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.670 local terms energy: -138.936991 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 8.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -491.622626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.622626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.012692 (E_RNA) where: Base-Base interactions energy: -349.278 where: short stacking energy: -145.231 Base-Backbone interact. energy: -0.734 local terms energy: -149.000456 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -32.873 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 7.390 (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: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -449.002118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.002118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.258571 (E_RNA) where: Base-Base interactions energy: -314.559 where: short stacking energy: -138.606 Base-Backbone interact. energy: -0.022 local terms energy: -142.677068 where: bonds (distance) C4'-P energy: -33.501 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -40.095 Dist. restrs. and SS energy: 8.256 (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: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -435.756785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.756785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.070931 (E_RNA) where: Base-Base interactions energy: -301.664 where: short stacking energy: -121.647 Base-Backbone interact. energy: -0.104 local terms energy: -139.302700 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 5.314 (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: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -374.690654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.690654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.525014 (E_RNA) where: Base-Base interactions energy: -269.417 where: short stacking energy: -105.905 Base-Backbone interact. energy: -1.124 local terms energy: -104.983951 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -23.923 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: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -408.833667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.833667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.601157 (E_RNA) where: Base-Base interactions energy: -288.353 where: short stacking energy: -126.201 Base-Backbone interact. energy: -0.372 local terms energy: -125.876354 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 5.767 (S_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: -532.490922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.490922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.985268 (E_RNA) where: Base-Base interactions energy: -371.573 where: short stacking energy: -161.546 Base-Backbone interact. energy: -0.065 local terms energy: -167.346345 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -51.727 Dist. restrs. and SS energy: 6.494 (S_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: 152 Temperature: 0.950000 Total energy: -531.851223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.851223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.771616 (E_RNA) where: Base-Base interactions energy: -386.004 where: short stacking energy: -155.727 Base-Backbone interact. energy: 0.734 local terms energy: -149.500775 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -532.179833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.179833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.877726 (E_RNA) where: Base-Base interactions energy: -371.656 where: short stacking energy: -146.489 Base-Backbone interact. energy: 0.256 local terms energy: -165.478451 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -35.679 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 4.698 (S_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: -491.860096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.860096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.329340 (E_RNA) where: Base-Base interactions energy: -355.178 where: short stacking energy: -152.736 Base-Backbone interact. energy: -0.107 local terms energy: -144.044555 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -35.695 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 7.469 (S_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: 152 Temperature: 1.100000 Total energy: -489.558265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.558265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.443786 (E_RNA) where: Base-Base interactions energy: -350.480 where: short stacking energy: -165.828 Base-Backbone interact. energy: -0.473 local terms energy: -147.490769 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 8.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -473.542725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.542725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.949937 (E_RNA) where: Base-Base interactions energy: -341.122 where: short stacking energy: -143.849 Base-Backbone interact. energy: -0.436 local terms energy: -138.391726 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 6.407 (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: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -445.620671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.620671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.182906 (E_RNA) where: Base-Base interactions energy: -307.125 where: short stacking energy: -132.047 Base-Backbone interact. energy: -0.052 local terms energy: -145.006775 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 6.562 (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: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -441.406431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.406431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.722383 (E_RNA) where: Base-Base interactions energy: -309.967 where: short stacking energy: -139.560 Base-Backbone interact. energy: 1.630 local terms energy: -139.385276 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -37.278 Dist. restrs. and SS energy: 6.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -405.433906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.433906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.504370 (E_RNA) where: Base-Base interactions energy: -288.848 where: short stacking energy: -119.449 Base-Backbone interact. energy: -0.113 local terms energy: -122.543944 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -28.597 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -393.869097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.869097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.376806 (E_RNA) where: Base-Base interactions energy: -281.160 where: short stacking energy: -120.965 Base-Backbone interact. energy: -0.786 local terms energy: -115.431354 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 3.508 (S_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: -534.505431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.505431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.783669 (E_RNA) where: Base-Base interactions energy: -382.335 where: short stacking energy: -153.174 Base-Backbone interact. energy: -0.278 local terms energy: -157.170391 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -22.835 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 5.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -527.521388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.521388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.028946 (E_RNA) where: Base-Base interactions energy: -374.405 where: short stacking energy: -153.287 Base-Backbone interact. energy: -0.741 local terms energy: -155.882523 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -526.711788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.711788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.492849 (E_RNA) where: Base-Base interactions energy: -364.893 where: short stacking energy: -155.802 Base-Backbone interact. energy: -0.135 local terms energy: -167.464564 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -31.451 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -29.636 tors. eta vs tors. theta energy: -48.895 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -496.517543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.517543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.612116 (E_RNA) where: Base-Base interactions energy: -353.352 where: short stacking energy: -159.055 Base-Backbone interact. energy: -0.330 local terms energy: -150.930031 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 8.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -485.437888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.437888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.568085 (E_RNA) where: Base-Base interactions energy: -336.978 where: short stacking energy: -150.344 Base-Backbone interact. energy: -0.951 local terms energy: -154.639293 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -464.347593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.347593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.853278 (E_RNA) where: Base-Base interactions energy: -332.857 where: short stacking energy: -142.699 Base-Backbone interact. energy: -0.011 local terms energy: -134.985026 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -451.401877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.401877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.512469 (E_RNA) where: Base-Base interactions energy: -324.227 where: short stacking energy: -142.387 Base-Backbone interact. energy: -0.063 local terms energy: -130.221932 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 3.111 (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: 153 Temperature: 1.250000 Total energy: -442.034388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.034388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.569342 (E_RNA) where: Base-Base interactions energy: -300.664 where: short stacking energy: -135.718 Base-Backbone interact. energy: -0.848 local terms energy: -147.057750 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 6.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -373.916622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.916622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.406952 (E_RNA) where: Base-Base interactions energy: -254.554 where: short stacking energy: -93.189 Base-Backbone interact. energy: -0.851 local terms energy: -120.001040 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -18.071 Dist. restrs. and SS energy: 1.490 (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: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -375.250949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.250949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.130681 (E_RNA) where: Base-Base interactions energy: -263.721 where: short stacking energy: -92.175 Base-Backbone interact. energy: 1.253 local terms energy: -115.663475 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -28.495 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -534.809740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.809740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.052123 (E_RNA) where: Base-Base interactions energy: -380.413 where: short stacking energy: -154.085 Base-Backbone interact. energy: -0.164 local terms energy: -160.475028 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -34.941 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -44.832 Dist. restrs. and SS energy: 6.242 (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: 154 Temperature: 0.950000 Total energy: -524.641674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.641674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.695505 (E_RNA) where: Base-Base interactions energy: -362.101 where: short stacking energy: -140.342 Base-Backbone interact. energy: -0.280 local terms energy: -164.314696 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -46.990 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -527.455546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.455546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.836777 (E_RNA) where: Base-Base interactions energy: -378.018 where: short stacking energy: -151.411 Base-Backbone interact. energy: -0.260 local terms energy: -154.558415 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -46.644 Dist. restrs. and SS energy: 5.381 (S_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: 154 Temperature: 1.050000 Total energy: -499.432704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.432704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.411685 (E_RNA) where: Base-Base interactions energy: -350.113 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.728 local terms energy: -155.570359 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -44.431 Dist. restrs. and SS energy: 6.979 (S_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: 154 Temperature: 1.100000 Total energy: -472.205881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.205881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.354352 (E_RNA) where: Base-Base interactions energy: -326.997 where: short stacking energy: -134.456 Base-Backbone interact. energy: -0.168 local terms energy: -151.189634 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 6.148 (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: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -456.774542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.774542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.675906 (E_RNA) where: Base-Base interactions energy: -323.108 where: short stacking energy: -135.595 Base-Backbone interact. energy: 0.359 local terms energy: -141.927543 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -42.864 Dist. restrs. and SS energy: 7.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -452.496595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.496595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.310230 (E_RNA) where: Base-Base interactions energy: -314.122 where: short stacking energy: -136.948 Base-Backbone interact. energy: -0.505 local terms energy: -142.683132 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 4.814 (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: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -437.052850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.052850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.739620 (E_RNA) where: Base-Base interactions energy: -307.320 where: short stacking energy: -132.143 Base-Backbone interact. energy: -0.163 local terms energy: -135.255923 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 5.687 (S_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: 154 Temperature: 1.300000 Total energy: -368.271961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.271961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.573622 (E_RNA) where: Base-Base interactions energy: -262.886 where: short stacking energy: -118.633 Base-Backbone interact. energy: 0.181 local terms energy: -108.868839 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -30.471 Dist. restrs. and SS energy: 3.302 (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: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -413.083507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.083507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.263122 (E_RNA) where: Base-Base interactions energy: -294.586 where: short stacking energy: -126.172 Base-Backbone interact. energy: 0.055 local terms energy: -123.731814 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -520.278654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.278654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.403027 (E_RNA) where: Base-Base interactions energy: -369.358 where: short stacking energy: -143.221 Base-Backbone interact. energy: -0.353 local terms energy: -155.691853 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 5.124 (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: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -527.715697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.715697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.717582 (E_RNA) where: Base-Base interactions energy: -375.497 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.052 local terms energy: -158.168544 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -526.231721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.231721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.926415 (E_RNA) where: Base-Base interactions energy: -376.212 where: short stacking energy: -155.943 Base-Backbone interact. energy: -0.134 local terms energy: -153.580150 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 3.695 (S_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: 155 Temperature: 1.050000 Total energy: -500.658318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.658318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.808831 (E_RNA) where: Base-Base interactions energy: -358.340 where: short stacking energy: -143.488 Base-Backbone interact. energy: -0.017 local terms energy: -147.452038 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 5.151 (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: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -465.557349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.557349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.688552 (E_RNA) where: Base-Base interactions energy: -324.204 where: short stacking energy: -138.180 Base-Backbone interact. energy: -1.430 local terms energy: -147.054336 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -43.498 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -468.679180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.679180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.832575 (E_RNA) where: Base-Base interactions energy: -325.985 where: short stacking energy: -146.371 Base-Backbone interact. energy: -0.446 local terms energy: -148.401157 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -441.733865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.733865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.039969 (E_RNA) where: Base-Base interactions energy: -299.277 where: short stacking energy: -121.954 Base-Backbone interact. energy: -0.094 local terms energy: -147.669220 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 5.306 (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: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -439.603472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.603472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.811626 (E_RNA) where: Base-Base interactions energy: -308.934 where: short stacking energy: -128.746 Base-Backbone interact. energy: -1.028 local terms energy: -136.850198 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 7.208 (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: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -365.575432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.575432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.701972 (E_RNA) where: Base-Base interactions energy: -260.394 where: short stacking energy: -108.329 Base-Backbone interact. energy: -2.251 local terms energy: -107.057084 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -23.874 Dist. restrs. and SS energy: 4.127 (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: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -424.902964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.902964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.998707 (E_RNA) where: Base-Base interactions energy: -311.870 where: short stacking energy: -121.327 Base-Backbone interact. energy: -0.119 local terms energy: -119.009896 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 6.096 (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: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -538.627634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.627634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.152074 (E_RNA) where: Base-Base interactions energy: -384.491 where: short stacking energy: -157.020 Base-Backbone interact. energy: -0.642 local terms energy: -160.019902 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -27.825 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 6.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -516.997634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.997634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.248226 (E_RNA) where: Base-Base interactions energy: -362.964 where: short stacking energy: -141.562 Base-Backbone interact. energy: -0.377 local terms energy: -160.908005 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 7.251 (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: 156 Temperature: 1.000000 Total energy: -524.992353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.992353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.464319 (E_RNA) where: Base-Base interactions energy: -362.663 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.031 local terms energy: -168.770155 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 6.472 (S_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: 156 Temperature: 1.050000 Total energy: -490.893368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.893368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.266821 (E_RNA) where: Base-Base interactions energy: -354.241 where: short stacking energy: -143.795 Base-Backbone interact. energy: -0.308 local terms energy: -140.717718 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 4.373 (S_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: 156 Temperature: 1.100000 Total energy: -471.365702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.365702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.511000 (E_RNA) where: Base-Base interactions energy: -330.526 where: short stacking energy: -140.483 Base-Backbone interact. energy: -0.426 local terms energy: -149.558975 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -34.903 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -41.686 Dist. restrs. and SS energy: 9.145 (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: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -474.283416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.283416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.791737 (E_RNA) where: Base-Base interactions energy: -336.124 where: short stacking energy: -148.197 Base-Backbone interact. energy: -0.045 local terms energy: -142.623324 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -32.231 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -44.561 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -450.638321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.638321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.553776 (E_RNA) where: Base-Base interactions energy: -323.671 where: short stacking energy: -133.348 Base-Backbone interact. energy: -0.085 local terms energy: -133.798091 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 6.915 (S_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: -437.862093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.862093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.743723 (E_RNA) where: Base-Base interactions energy: -307.568 where: short stacking energy: -122.831 Base-Backbone interact. energy: -0.217 local terms energy: -135.958849 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -442.427849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.427849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.860739 (E_RNA) where: Base-Base interactions energy: -314.876 where: short stacking energy: -134.848 Base-Backbone interact. energy: -0.261 local terms energy: -132.724493 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 5.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -335.557412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.557412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.631807 (E_RNA) where: Base-Base interactions energy: -224.238 where: short stacking energy: -83.580 Base-Backbone interact. energy: -1.463 local terms energy: -111.931328 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -12.694 Dist. restrs. and SS energy: 2.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -544.014391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.014391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.791614 (E_RNA) where: Base-Base interactions energy: -385.431 where: short stacking energy: -162.790 Base-Backbone interact. energy: -0.025 local terms energy: -163.336064 where: bonds (distance) C4'-P energy: -32.239 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -36.057 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -47.465 Dist. restrs. and SS energy: 4.777 (S_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: 157 Temperature: 0.950000 Total energy: -531.415976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.415976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.681491 (E_RNA) where: Base-Base interactions energy: -385.196 where: short stacking energy: -154.315 Base-Backbone interact. energy: -0.847 local terms energy: -151.638933 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -22.708 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 6.266 (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: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -526.551072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.551072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.597019 (E_RNA) where: Base-Base interactions energy: -376.403 where: short stacking energy: -158.036 Base-Backbone interact. energy: -0.152 local terms energy: -159.041922 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -44.418 Dist. restrs. and SS energy: 9.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -511.934460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.934460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.847479 (E_RNA) where: Base-Base interactions energy: -356.937 where: short stacking energy: -142.402 Base-Backbone interact. energy: -0.733 local terms energy: -159.176732 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -47.180 Dist. restrs. and SS energy: 4.913 (S_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: 157 Temperature: 1.100000 Total energy: -476.439221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.439221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.867203 (E_RNA) where: Base-Base interactions energy: -328.750 where: short stacking energy: -147.173 Base-Backbone interact. energy: -0.855 local terms energy: -151.261753 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 4.428 (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: 3 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -460.544846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.544846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.770291 (E_RNA) where: Base-Base interactions energy: -325.558 where: short stacking energy: -140.655 Base-Backbone interact. energy: -0.450 local terms energy: -140.762453 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 6.225 (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: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -438.927212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.927212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.047807 (E_RNA) where: Base-Base interactions energy: -306.704 where: short stacking energy: -126.050 Base-Backbone interact. energy: -0.496 local terms energy: -137.847363 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -32.899 Dist. restrs. and SS energy: 6.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -438.022274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.022274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.014499 (E_RNA) where: Base-Base interactions energy: -308.885 where: short stacking energy: -141.178 Base-Backbone interact. energy: -1.945 local terms energy: -134.184670 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 6.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -419.448412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.448412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.017834 (E_RNA) where: Base-Base interactions energy: -296.040 where: short stacking energy: -123.728 Base-Backbone interact. energy: -1.358 local terms energy: -127.620319 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -34.763 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -323.540796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.540796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.846945 (E_RNA) where: Base-Base interactions energy: -231.628 where: short stacking energy: -86.484 Base-Backbone interact. energy: -1.151 local terms energy: -96.067755 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -16.124 Dist. restrs. and SS energy: 5.306 (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: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -540.878781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.878781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.123297 (E_RNA) where: Base-Base interactions energy: -379.295 where: short stacking energy: -163.678 Base-Backbone interact. energy: 0.930 local terms energy: -167.758693 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 5.245 (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: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -534.464250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.464250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.766282 (E_RNA) where: Base-Base interactions energy: -373.964 where: short stacking energy: -149.627 Base-Backbone interact. energy: -0.296 local terms energy: -168.506074 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -31.462 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 8.302 (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: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -531.481667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.481667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.090377 (E_RNA) where: Base-Base interactions energy: -380.593 where: short stacking energy: -146.115 Base-Backbone interact. energy: -0.076 local terms energy: -158.421474 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -31.247 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 7.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -522.082550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.082550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.231874 (E_RNA) where: Base-Base interactions energy: -368.533 where: short stacking energy: -142.298 Base-Backbone interact. energy: -0.096 local terms energy: -158.602311 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 5.149 (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: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -485.312161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.312161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.897888 (E_RNA) where: Base-Base interactions energy: -347.077 where: short stacking energy: -139.261 Base-Backbone interact. energy: -0.704 local terms energy: -141.117375 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -463.342517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.342517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.115064 (E_RNA) where: Base-Base interactions energy: -325.569 where: short stacking energy: -146.060 Base-Backbone interact. energy: -0.240 local terms energy: -143.305649 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -457.209509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.209509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.224029 (E_RNA) where: Base-Base interactions energy: -316.628 where: short stacking energy: -135.479 Base-Backbone interact. energy: -0.121 local terms energy: -147.474900 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -40.448 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -439.484112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.484112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.431152 (E_RNA) where: Base-Base interactions energy: -314.587 where: short stacking energy: -122.247 Base-Backbone interact. energy: -0.045 local terms energy: -132.799420 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -35.479 Dist. restrs. and SS energy: 7.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -440.209110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.209110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.713092 (E_RNA) where: Base-Base interactions energy: -313.301 where: short stacking energy: -122.307 Base-Backbone interact. energy: -0.072 local terms energy: -130.340705 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -44.044 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: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -333.194756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.194756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.241307 (E_RNA) where: Base-Base interactions energy: -232.792 where: short stacking energy: -95.458 Base-Backbone interact. energy: -0.513 local terms energy: -103.935472 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -10.371 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -530.892149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.892149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.284346 (E_RNA) where: Base-Base interactions energy: -373.681 where: short stacking energy: -163.465 Base-Backbone interact. energy: -0.012 local terms energy: -163.591891 where: bonds (distance) C4'-P energy: -33.562 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 6.392 (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: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -541.977327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.977327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.619944 (E_RNA) where: Base-Base interactions energy: -395.485 where: short stacking energy: -160.352 Base-Backbone interact. energy: -0.604 local terms energy: -151.530370 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -44.788 Dist. restrs. and SS energy: 5.643 (S_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: -521.816761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.816761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.175046 (E_RNA) where: Base-Base interactions energy: -383.130 where: short stacking energy: -158.926 Base-Backbone interact. energy: -1.845 local terms energy: -143.199947 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -47.976 Dist. restrs. and SS energy: 6.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -501.877481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.877481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.793207 (E_RNA) where: Base-Base interactions energy: -349.076 where: short stacking energy: -161.011 Base-Backbone interact. energy: -0.654 local terms energy: -159.063087 where: bonds (distance) C4'-P energy: -31.365 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -35.870 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 6.916 (S_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: 159 Temperature: 1.100000 Total energy: -482.124144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.124144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.930933 (E_RNA) where: Base-Base interactions energy: -342.803 where: short stacking energy: -150.532 Base-Backbone interact. energy: -0.281 local terms energy: -145.847086 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -44.549 Dist. restrs. and SS energy: 6.807 (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: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -479.253900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.253900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.519546 (E_RNA) where: Base-Base interactions energy: -344.112 where: short stacking energy: -144.232 Base-Backbone interact. energy: 0.817 local terms energy: -142.224931 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 6.266 (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: 159 Temperature: 1.200000 Total energy: -458.097045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.097045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.502273 (E_RNA) where: Base-Base interactions energy: -316.702 where: short stacking energy: -149.756 Base-Backbone interact. energy: 0.549 local terms energy: -147.349461 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 5.405 (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: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -443.947656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.947656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.863458 (E_RNA) where: Base-Base interactions energy: -312.466 where: short stacking energy: -132.639 Base-Backbone interact. energy: -1.080 local terms energy: -137.317565 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 6.916 (S_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: -422.231454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.231454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.834173 (E_RNA) where: Base-Base interactions energy: -306.361 where: short stacking energy: -125.804 Base-Backbone interact. energy: -0.259 local terms energy: -123.213978 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -10.622 tors. eta vs tors. theta energy: -30.640 Dist. restrs. and SS energy: 7.603 (S_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: 159 Temperature: 1.350000 Total energy: -338.465373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.465373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.081540 (E_RNA) where: Base-Base interactions energy: -249.883 where: short stacking energy: -95.018 Base-Backbone interact. energy: -0.349 local terms energy: -89.849081 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -9.887 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -18.526 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -540.525547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.525547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.902962 (E_RNA) where: Base-Base interactions energy: -385.660 where: short stacking energy: -157.388 Base-Backbone interact. energy: -0.060 local terms energy: -160.182366 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 5.377 (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: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -525.575543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.575543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.462515 (E_RNA) where: Base-Base interactions energy: -382.158 where: short stacking energy: -157.418 Base-Backbone interact. energy: -0.164 local terms energy: -149.141172 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -42.636 Dist. restrs. and SS energy: 5.887 (S_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: -537.531843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.531843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.991915 (E_RNA) where: Base-Base interactions energy: -383.307 where: short stacking energy: -160.174 Base-Backbone interact. energy: -0.460 local terms energy: -159.225499 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -46.768 Dist. restrs. and SS energy: 5.460 (S_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: 160 Temperature: 1.050000 Total energy: -483.624007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.624007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.144646 (E_RNA) where: Base-Base interactions energy: -352.954 where: short stacking energy: -150.070 Base-Backbone interact. energy: -0.325 local terms energy: -135.865380 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -41.457 Dist. restrs. and SS energy: 5.521 (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: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -480.780674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.780674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.988025 (E_RNA) where: Base-Base interactions energy: -344.777 where: short stacking energy: -146.539 Base-Backbone interact. energy: -0.160 local terms energy: -142.050607 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -26.430 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -45.101 Dist. restrs. and SS energy: 6.207 (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: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -470.023033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.023033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.639636 (E_RNA) where: Base-Base interactions energy: -325.007 where: short stacking energy: -138.339 Base-Backbone interact. energy: -0.224 local terms energy: -149.408767 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 4.617 (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: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -442.879037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.879037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.323805 (E_RNA) where: Base-Base interactions energy: -322.547 where: short stacking energy: -131.740 Base-Backbone interact. energy: 0.431 local terms energy: -125.207743 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -30.279 Dist. restrs. and SS energy: 4.445 (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: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -443.774709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.774709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.714739 (E_RNA) where: Base-Base interactions energy: -332.654 where: short stacking energy: -138.024 Base-Backbone interact. energy: -0.097 local terms energy: -114.963859 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -36.342 Dist. restrs. and SS energy: 3.940 (S_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: 160 Temperature: 1.300000 Total energy: -415.495462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.495462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.097766 (E_RNA) where: Base-Base interactions energy: -298.611 where: short stacking energy: -122.567 Base-Backbone interact. energy: -0.429 local terms energy: -124.057305 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -31.204 Dist. restrs. and SS energy: 7.602 (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: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -364.181322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.181322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.111810 (E_RNA) where: Base-Base interactions energy: -258.236 where: short stacking energy: -108.254 Base-Backbone interact. energy: -0.243 local terms energy: -111.632039 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 5.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -544.413223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.413223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.590252 (E_RNA) where: Base-Base interactions energy: -391.615 where: short stacking energy: -163.935 Base-Backbone interact. energy: -0.685 local terms energy: -159.290553 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 7.177 (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: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -533.413626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.413626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.010411 (E_RNA) where: Base-Base interactions energy: -382.343 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.620 local terms energy: -155.047137 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 4.597 (S_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: 161 Temperature: 1.000000 Total energy: -513.741901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.741901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.334513 (E_RNA) where: Base-Base interactions energy: -368.393 where: short stacking energy: -139.828 Base-Backbone interact. energy: -0.283 local terms energy: -147.658645 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -42.034 Dist. restrs. and SS energy: 2.593 (S_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: 161 Temperature: 1.050000 Total energy: -500.395158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.395158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.422219 (E_RNA) where: Base-Base interactions energy: -350.275 where: short stacking energy: -148.253 Base-Backbone interact. energy: -0.571 local terms energy: -153.576021 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 4.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -478.619490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.619490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.064167 (E_RNA) where: Base-Base interactions energy: -332.651 where: short stacking energy: -147.770 Base-Backbone interact. energy: -0.075 local terms energy: -151.338252 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -470.379912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.379912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.428255 (E_RNA) where: Base-Base interactions energy: -330.452 where: short stacking energy: -149.982 Base-Backbone interact. energy: -0.202 local terms energy: -145.774218 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -45.232 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -442.157724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.157724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.903413 (E_RNA) where: Base-Base interactions energy: -311.777 where: short stacking energy: -135.788 Base-Backbone interact. energy: -0.856 local terms energy: -135.269972 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 5.746 (S_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: 161 Temperature: 1.250000 Total energy: -420.646875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.646875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.708456 (E_RNA) where: Base-Base interactions energy: -299.007 where: short stacking energy: -122.119 Base-Backbone interact. energy: -0.185 local terms energy: -128.515805 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -28.375 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -416.496865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.496865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.672539 (E_RNA) where: Base-Base interactions energy: -304.950 where: short stacking energy: -126.570 Base-Backbone interact. energy: -0.474 local terms energy: -117.248358 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -31.151 Dist. restrs. and SS energy: 6.176 (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: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -348.775080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.775080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.278750 (E_RNA) where: Base-Base interactions energy: -241.249 where: short stacking energy: -92.694 Base-Backbone interact. energy: -0.230 local terms energy: -110.798899 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -20.345 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: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -525.910408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.910408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.446987 (E_RNA) where: Base-Base interactions energy: -365.814 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.744 local terms energy: -163.889348 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -35.444 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -535.257086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.257086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.054568 (E_RNA) where: Base-Base interactions energy: -378.806 where: short stacking energy: -161.438 Base-Backbone interact. energy: 1.717 local terms energy: -163.964942 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -34.856 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -498.047218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.047218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.890024 (E_RNA) where: Base-Base interactions energy: -349.552 where: short stacking energy: -153.074 Base-Backbone interact. energy: -0.129 local terms energy: -155.209281 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -29.793 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -486.840998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.840998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.571861 (E_RNA) where: Base-Base interactions energy: -339.219 where: short stacking energy: -153.410 Base-Backbone interact. energy: -1.150 local terms energy: -151.202305 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -42.273 Dist. restrs. and SS energy: 4.731 (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: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -457.091515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.091515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.972211 (E_RNA) where: Base-Base interactions energy: -322.087 where: short stacking energy: -129.505 Base-Backbone interact. energy: -0.177 local terms energy: -141.708587 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -36.774 Dist. restrs. and SS energy: 6.881 (S_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: 162 Temperature: 1.150000 Total energy: -447.709487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.709487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.834255 (E_RNA) where: Base-Base interactions energy: -316.959 where: short stacking energy: -131.347 Base-Backbone interact. energy: -0.249 local terms energy: -135.626314 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -455.638554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.638554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.049285 (E_RNA) where: Base-Base interactions energy: -328.829 where: short stacking energy: -129.522 Base-Backbone interact. energy: -0.479 local terms energy: -131.740583 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -38.194 Dist. restrs. and SS energy: 5.411 (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: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -439.009347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.009347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.359532 (E_RNA) where: Base-Base interactions energy: -308.025 where: short stacking energy: -130.700 Base-Backbone interact. energy: -0.660 local terms energy: -138.674482 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 8.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -365.230626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.230626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.988173 (E_RNA) where: Base-Base interactions energy: -260.956 where: short stacking energy: -113.217 Base-Backbone interact. energy: -1.277 local terms energy: -105.754722 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -24.132 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -366.080132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.080132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.965252 (E_RNA) where: Base-Base interactions energy: -247.393 where: short stacking energy: -106.078 Base-Backbone interact. energy: -0.701 local terms energy: -120.871394 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 2.885 (S_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: 163 Temperature: 0.900000 Total energy: -526.440336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.440336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.264213 (E_RNA) where: Base-Base interactions energy: -374.404 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.260 local terms energy: -158.600614 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 6.824 (S_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: 163 Temperature: 0.950000 Total energy: -528.229442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.229442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.603757 (E_RNA) where: Base-Base interactions energy: -378.929 where: short stacking energy: -147.163 Base-Backbone interact. energy: 0.004 local terms energy: -155.678870 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -40.807 Dist. restrs. and SS energy: 6.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -512.821110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.821110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.373244 (E_RNA) where: Base-Base interactions energy: -365.852 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.145 local terms energy: -154.376489 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 7.552 (S_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: 163 Temperature: 1.050000 Total energy: -511.887465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.887465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.491321 (E_RNA) where: Base-Base interactions energy: -359.024 where: short stacking energy: -141.673 Base-Backbone interact. energy: -0.179 local terms energy: -157.288125 where: bonds (distance) C4'-P energy: -32.349 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -41.723 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -465.819209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.819209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.838071 (E_RNA) where: Base-Base interactions energy: -329.535 where: short stacking energy: -129.019 Base-Backbone interact. energy: -0.955 local terms energy: -141.347894 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -467.432229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.432229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.900126 (E_RNA) where: Base-Base interactions energy: -348.235 where: short stacking energy: -150.222 Base-Backbone interact. energy: -0.268 local terms energy: -126.396866 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 7.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -446.506761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.506761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.298051 (E_RNA) where: Base-Base interactions energy: -319.443 where: short stacking energy: -120.976 Base-Backbone interact. energy: -1.115 local terms energy: -131.740039 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 5.791 (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: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -442.700733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.700733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.570661 (E_RNA) where: Base-Base interactions energy: -309.819 where: short stacking energy: -136.832 Base-Backbone interact. energy: -0.101 local terms energy: -137.651576 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -376.809682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.809682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.431751 (E_RNA) where: Base-Base interactions energy: -263.493 where: short stacking energy: -104.516 Base-Backbone interact. energy: -1.471 local terms energy: -115.468453 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 3.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -375.925140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.925140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.369971 (E_RNA) where: Base-Base interactions energy: -254.030 where: short stacking energy: -101.385 Base-Backbone interact. energy: -0.147 local terms energy: -126.192334 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -31.483 Dist. restrs. and SS energy: 4.445 (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: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -530.361667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.361667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.912296 (E_RNA) where: Base-Base interactions energy: -368.946 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.101 local terms energy: -165.865315 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 4.551 (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: 164 Temperature: 0.950000 Total energy: -528.498613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.498613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.478647 (E_RNA) where: Base-Base interactions energy: -368.070 where: short stacking energy: -150.875 Base-Backbone interact. energy: -0.330 local terms energy: -166.077810 where: bonds (distance) C4'-P energy: -34.497 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -45.723 Dist. restrs. and SS energy: 5.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -511.667170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.667170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.225723 (E_RNA) where: Base-Base interactions energy: -352.420 where: short stacking energy: -153.719 Base-Backbone interact. energy: -0.336 local terms energy: -164.469514 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 5.559 (S_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: 164 Temperature: 1.050000 Total energy: -510.817749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.817749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.424196 (E_RNA) where: Base-Base interactions energy: -364.794 where: short stacking energy: -143.794 Base-Backbone interact. energy: -0.738 local terms energy: -149.892594 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 4.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -476.700409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.700409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.534301 (E_RNA) where: Base-Base interactions energy: -351.356 where: short stacking energy: -138.261 Base-Backbone interact. energy: -0.718 local terms energy: -132.460433 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 7.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -462.600279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.600279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.086402 (E_RNA) where: Base-Base interactions energy: -324.153 where: short stacking energy: -143.243 Base-Backbone interact. energy: -0.076 local terms energy: -144.857812 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -419.819347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.819347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.121642 (E_RNA) where: Base-Base interactions energy: -308.398 where: short stacking energy: -129.176 Base-Backbone interact. energy: -0.151 local terms energy: -113.572497 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -417.100004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.100004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.811115 (E_RNA) where: Base-Base interactions energy: -283.368 where: short stacking energy: -117.425 Base-Backbone interact. energy: -0.441 local terms energy: -140.002125 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -29.888 Dist. restrs. and SS energy: 6.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -430.219180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.219180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.313231 (E_RNA) where: Base-Base interactions energy: -309.394 where: short stacking energy: -132.554 Base-Backbone interact. energy: -1.002 local terms energy: -124.917321 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -361.239370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.239370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.953979 (E_RNA) where: Base-Base interactions energy: -245.451 where: short stacking energy: -97.376 Base-Backbone interact. energy: 0.490 local terms energy: -122.993143 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -24.481 Dist. restrs. and SS energy: 6.715 (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: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -544.456816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.456816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.765836 (E_RNA) where: Base-Base interactions energy: -389.707 where: short stacking energy: -159.338 Base-Backbone interact. energy: -1.028 local terms energy: -157.031443 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 3.309 (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: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -517.414688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.414688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.434410 (E_RNA) where: Base-Base interactions energy: -367.427 where: short stacking energy: -156.099 Base-Backbone interact. energy: -0.011 local terms energy: -152.995677 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -42.673 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -525.476305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.476305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.727396 (E_RNA) where: Base-Base interactions energy: -383.650 where: short stacking energy: -162.641 Base-Backbone interact. energy: -0.120 local terms energy: -148.957904 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -43.276 Dist. restrs. and SS energy: 7.251 (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: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -519.656103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.656103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.409747 (E_RNA) where: Base-Base interactions energy: -368.327 where: short stacking energy: -146.550 Base-Backbone interact. energy: -0.150 local terms energy: -155.932912 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -480.450644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.450644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.837279 (E_RNA) where: Base-Base interactions energy: -336.287 where: short stacking energy: -140.758 Base-Backbone interact. energy: -0.049 local terms energy: -150.501233 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -469.101337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.101337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.820779 (E_RNA) where: Base-Base interactions energy: -333.817 where: short stacking energy: -143.780 Base-Backbone interact. energy: -0.225 local terms energy: -142.778981 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -51.222 Dist. restrs. and SS energy: 7.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -427.811921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.811921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.245635 (E_RNA) where: Base-Base interactions energy: -310.576 where: short stacking energy: -123.099 Base-Backbone interact. energy: -0.254 local terms energy: -119.415231 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -22.811 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -439.679757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.679757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.326144 (E_RNA) where: Base-Base interactions energy: -307.676 where: short stacking energy: -131.652 Base-Backbone interact. energy: -0.211 local terms energy: -138.439736 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -30.932 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 6.646 (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: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -411.434890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.434890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.344620 (E_RNA) where: Base-Base interactions energy: -288.221 where: short stacking energy: -122.426 Base-Backbone interact. energy: 0.650 local terms energy: -130.773086 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 6.910 (S_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: 165 Temperature: 1.350000 Total energy: -342.846636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.846636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.327120 (E_RNA) where: Base-Base interactions energy: -230.117 where: short stacking energy: -102.373 Base-Backbone interact. energy: -0.594 local terms energy: -116.616452 where: bonds (distance) C4'-P energy: -28.424 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -18.579 Dist. restrs. and SS energy: 4.480 (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: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -528.805158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.805158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.020619 (E_RNA) where: Base-Base interactions energy: -371.491 where: short stacking energy: -158.823 Base-Backbone interact. energy: 0.545 local terms energy: -162.074475 where: bonds (distance) C4'-P energy: -31.582 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -34.137 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 4.215 (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: 6 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -528.292668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.292668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.998707 (E_RNA) where: Base-Base interactions energy: -377.548 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.161 local terms energy: -157.290168 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -34.768 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 6.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -522.872839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.872839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.128092 (E_RNA) where: Base-Base interactions energy: -369.388 where: short stacking energy: -169.258 Base-Backbone interact. energy: -0.014 local terms energy: -161.726234 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -50.224 Dist. restrs. and SS energy: 8.255 (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: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -488.998724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.998724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.903624 (E_RNA) where: Base-Base interactions energy: -355.781 where: short stacking energy: -136.961 Base-Backbone interact. energy: -0.674 local terms energy: -138.448662 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -40.432 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. 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: -480.708470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.708470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.017575 (E_RNA) where: Base-Base interactions energy: -341.916 where: short stacking energy: -146.625 Base-Backbone interact. energy: -0.034 local terms energy: -143.067283 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -34.404 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -450.797852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.797852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.520975 (E_RNA) where: Base-Base interactions energy: -324.367 where: short stacking energy: -146.474 Base-Backbone interact. energy: -0.336 local terms energy: -132.818066 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 6.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -444.146145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.146145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.965386 (E_RNA) where: Base-Base interactions energy: -316.205 where: short stacking energy: -130.557 Base-Backbone interact. energy: 2.104 local terms energy: -135.864432 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -35.854 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -405.612920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.612920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.060243 (E_RNA) where: Base-Base interactions energy: -282.806 where: short stacking energy: -118.320 Base-Backbone interact. energy: -0.313 local terms energy: -127.941239 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 5.447 (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: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -354.776293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.776293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.233924 (E_RNA) where: Base-Base interactions energy: -252.771 where: short stacking energy: -104.364 Base-Backbone interact. energy: 0.771 local terms energy: -107.233228 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 4.458 (S_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: 166 Temperature: 1.350000 Total energy: -338.567213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.567213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.589898 (E_RNA) where: Base-Base interactions energy: -235.345 where: short stacking energy: -110.544 Base-Backbone interact. energy: 1.949 local terms energy: -112.193478 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -25.940 Dist. restrs. and SS energy: 7.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -534.935243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.935243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.929203 (E_RNA) where: Base-Base interactions energy: -385.714 where: short stacking energy: -150.795 Base-Backbone interact. energy: -0.481 local terms energy: -154.734115 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 5.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -528.703067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.703067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.562602 (E_RNA) where: Base-Base interactions energy: -368.959 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.256 local terms energy: -165.346982 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -36.693 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -518.139939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.139939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.244428 (E_RNA) where: Base-Base interactions energy: -361.759 where: short stacking energy: -144.403 Base-Backbone interact. energy: -0.197 local terms energy: -161.287978 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -44.640 Dist. restrs. and SS energy: 5.104 (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: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -485.743493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.743493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.049094 (E_RNA) where: Base-Base interactions energy: -340.792 where: short stacking energy: -144.537 Base-Backbone interact. energy: -0.234 local terms energy: -152.023190 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -40.752 Dist. restrs. and SS energy: 7.306 (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: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -475.009428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.009428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.236646 (E_RNA) where: Base-Base interactions energy: -331.023 where: short stacking energy: -146.769 Base-Backbone interact. energy: -0.206 local terms energy: -152.007235 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -33.438 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 8.227 (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: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -464.320604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.320604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.140846 (E_RNA) where: Base-Base interactions energy: -319.036 where: short stacking energy: -128.784 Base-Backbone interact. energy: -1.312 local terms energy: -151.793410 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 7.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -444.714962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.714962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.930008 (E_RNA) where: Base-Base interactions energy: -316.522 where: short stacking energy: -148.696 Base-Backbone interact. energy: -0.220 local terms energy: -136.187537 where: bonds (distance) C4'-P energy: -28.426 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: 8.215 (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: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -410.690442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.690442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.479801 (E_RNA) where: Base-Base interactions energy: -282.525 where: short stacking energy: -132.771 Base-Backbone interact. energy: -0.123 local terms energy: -129.831958 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: 1.789 (S_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: 167 Temperature: 1.300000 Total energy: -357.931121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.931121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.050554 (E_RNA) where: Base-Base interactions energy: -248.767 where: short stacking energy: -112.575 Base-Backbone interact. energy: -0.530 local terms energy: -113.754039 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -29.210 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -345.665176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.665176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.899858 (E_RNA) where: Base-Base interactions energy: -240.206 where: short stacking energy: -114.657 Base-Backbone interact. energy: 0.243 local terms energy: -111.936746 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -19.298 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 6.235 (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: 8 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -535.585923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.585923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.959069 (E_RNA) where: Base-Base interactions energy: -371.997 where: short stacking energy: -163.503 Base-Backbone interact. energy: -0.155 local terms energy: -170.807558 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -36.030 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 7.373 (S_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: -530.703737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.703737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.848519 (E_RNA) where: Base-Base interactions energy: -371.670 where: short stacking energy: -156.858 Base-Backbone interact. energy: -0.681 local terms energy: -162.497992 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -43.981 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -518.977670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.977670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.933947 (E_RNA) where: Base-Base interactions energy: -366.009 where: short stacking energy: -161.196 Base-Backbone interact. energy: -0.202 local terms energy: -159.722717 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 6.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -486.610145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.610145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.406540 (E_RNA) where: Base-Base interactions energy: -341.825 where: short stacking energy: -143.453 Base-Backbone interact. energy: -0.031 local terms energy: -150.550651 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 5.796 (S_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: -482.471821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.471821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.006786 (E_RNA) where: Base-Base interactions energy: -341.359 where: short stacking energy: -150.637 Base-Backbone interact. energy: -0.091 local terms energy: -148.556667 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -46.341 Dist. restrs. and SS energy: 7.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -472.048952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.048952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.542738 (E_RNA) where: Base-Base interactions energy: -338.947 where: short stacking energy: -144.975 Base-Backbone interact. energy: -0.150 local terms energy: -136.445821 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -41.537 Dist. restrs. and SS energy: 3.494 (S_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: 168 Temperature: 1.200000 Total energy: -416.215601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.215601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.107696 (E_RNA) where: Base-Base interactions energy: -292.897 where: short stacking energy: -123.625 Base-Backbone interact. energy: -0.905 local terms energy: -124.306336 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -27.677 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -29.272 Dist. restrs. and SS energy: 1.892 (S_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: 168 Temperature: 1.250000 Total energy: -432.484048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.484048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.757962 (E_RNA) where: Base-Base interactions energy: -306.321 where: short stacking energy: -131.777 Base-Backbone interact. energy: -1.114 local terms energy: -133.323251 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 8.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -392.891038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.891038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.756571 (E_RNA) where: Base-Base interactions energy: -270.560 where: short stacking energy: -108.784 Base-Backbone interact. energy: 0.301 local terms energy: -124.497694 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: 1.866 (S_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: 168 Temperature: 1.350000 Total energy: -338.525906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.525906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.847688 (E_RNA) where: Base-Base interactions energy: -236.016 where: short stacking energy: -94.172 Base-Backbone interact. energy: -0.944 local terms energy: -103.887999 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -18.358 Dist. restrs. and SS energy: 2.322 (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: 8 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -540.824151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.824151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.366515 (E_RNA) where: Base-Base interactions energy: -380.232 where: short stacking energy: -167.205 Base-Backbone interact. energy: -0.920 local terms energy: -165.214731 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 5.542 (S_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: 169 Temperature: 0.950000 Total energy: -536.443031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.443031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.152144 (E_RNA) where: Base-Base interactions energy: -379.043 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.452 local terms energy: -164.657432 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -35.536 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -45.415 Dist. restrs. and SS energy: 7.709 (S_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: -483.322019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.322019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.947261 (E_RNA) where: Base-Base interactions energy: -340.168 where: short stacking energy: -142.971 Base-Backbone interact. energy: -0.190 local terms energy: -148.589398 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -31.528 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 5.625 (S_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: 169 Temperature: 1.050000 Total energy: -508.114123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.114123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.409093 (E_RNA) where: Base-Base interactions energy: -364.392 where: short stacking energy: -149.146 Base-Backbone interact. energy: -0.036 local terms energy: -150.981908 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 7.295 (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: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -466.780344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.780344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.650870 (E_RNA) where: Base-Base interactions energy: -329.458 where: short stacking energy: -131.649 Base-Backbone interact. energy: -0.333 local terms energy: -141.859684 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -33.035 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -34.026 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -484.773265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.773265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.706047 (E_RNA) where: Base-Base interactions energy: -345.441 where: short stacking energy: -142.876 Base-Backbone interact. energy: -0.887 local terms energy: -143.377488 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 4.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -432.208029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.208029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.431582 (E_RNA) where: Base-Base interactions energy: -304.895 where: short stacking energy: -145.235 Base-Backbone interact. energy: -0.020 local terms energy: -129.515723 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -39.816 Dist. restrs. and SS energy: 2.224 (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: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -422.863360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.863360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.827300 (E_RNA) where: Base-Base interactions energy: -306.292 where: short stacking energy: -123.669 Base-Backbone interact. energy: -2.578 local terms energy: -117.957106 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -27.377 Dist. restrs. and SS energy: 3.964 (S_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: 169 Temperature: 1.300000 Total energy: -384.991795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.991795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.555676 (E_RNA) where: Base-Base interactions energy: -269.903 where: short stacking energy: -105.878 Base-Backbone interact. energy: -0.420 local terms energy: -118.233227 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 3.564 (S_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: 169 Temperature: 1.350000 Total energy: -376.768235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.768235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.824468 (E_RNA) where: Base-Base interactions energy: -256.891 where: short stacking energy: -109.771 Base-Backbone interact. energy: -0.423 local terms energy: -121.510972 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -29.602 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -541.370628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.370628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.052729 (E_RNA) where: Base-Base interactions energy: -387.517 where: short stacking energy: -163.934 Base-Backbone interact. energy: -0.397 local terms energy: -158.138711 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -534.497747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.497747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.674373 (E_RNA) where: Base-Base interactions energy: -382.785 where: short stacking energy: -155.518 Base-Backbone interact. energy: -1.188 local terms energy: -156.701121 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -47.292 Dist. restrs. and SS energy: 6.177 (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: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -513.613279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.613279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.245553 (E_RNA) where: Base-Base interactions energy: -363.455 where: short stacking energy: -153.819 Base-Backbone interact. energy: -0.932 local terms energy: -156.858846 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -40.743 Dist. restrs. and SS energy: 7.632 (S_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: -495.413346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.413346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.201009 (E_RNA) where: Base-Base interactions energy: -351.458 where: short stacking energy: -145.742 Base-Backbone interact. energy: -0.098 local terms energy: -148.645099 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -42.547 Dist. restrs. and SS energy: 4.788 (S_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: 170 Temperature: 1.100000 Total energy: -483.991986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.991986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.529759 (E_RNA) where: Base-Base interactions energy: -350.696 where: short stacking energy: -135.991 Base-Backbone interact. energy: -0.172 local terms energy: -138.661754 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 5.538 (S_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: 170 Temperature: 1.150000 Total energy: -467.674895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.674895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.119845 (E_RNA) where: Base-Base interactions energy: -338.114 where: short stacking energy: -143.163 Base-Backbone interact. energy: -0.638 local terms energy: -134.367809 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 5.445 (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: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -446.908033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.908033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.895322 (E_RNA) where: Base-Base interactions energy: -327.429 where: short stacking energy: -125.352 Base-Backbone interact. energy: -0.785 local terms energy: -122.681172 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -28.652 Dist. restrs. and SS energy: 3.987 (S_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: 170 Temperature: 1.250000 Total energy: -394.989417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.989417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.934956 (E_RNA) where: Base-Base interactions energy: -280.260 where: short stacking energy: -116.698 Base-Backbone interact. energy: 2.593 local terms energy: -118.268463 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -26.885 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -385.287002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.287002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.073815 (E_RNA) where: Base-Base interactions energy: -272.690 where: short stacking energy: -113.596 Base-Backbone interact. energy: 0.027 local terms energy: -114.410636 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -28.565 Dist. restrs. and SS energy: 1.787 (S_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: 170 Temperature: 1.350000 Total energy: -389.854519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.854519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.585804 (E_RNA) where: Base-Base interactions energy: -274.813 where: short stacking energy: -108.080 Base-Backbone interact. energy: -0.389 local terms energy: -119.383669 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -28.027 Dist. restrs. and SS energy: 4.731 (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: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -547.945716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.945716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.581746 (E_RNA) where: Base-Base interactions energy: -376.075 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.022 local terms energy: -176.484274 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -36.633 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -50.712 Dist. restrs. and SS energy: 4.636 (S_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: 171 Temperature: 0.950000 Total energy: -522.915174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.915174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.506091 (E_RNA) where: Base-Base interactions energy: -362.354 where: short stacking energy: -154.777 Base-Backbone interact. energy: -0.051 local terms energy: -164.101417 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 3.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -523.812828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.812828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.145283 (E_RNA) where: Base-Base interactions energy: -376.205 where: short stacking energy: -153.614 Base-Backbone interact. energy: -0.195 local terms energy: -153.745299 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -46.962 Dist. restrs. and SS energy: 6.332 (S_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: 171 Temperature: 1.050000 Total energy: -500.307387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.307387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.928207 (E_RNA) where: Base-Base interactions energy: -355.515 where: short stacking energy: -146.347 Base-Backbone interact. energy: -0.993 local terms energy: -150.420174 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 6.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -466.422923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.422923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.014988 (E_RNA) where: Base-Base interactions energy: -315.264 where: short stacking energy: -138.175 Base-Backbone interact. energy: -0.636 local terms energy: -155.115646 where: bonds (distance) C4'-P energy: -35.074 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 4.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -469.521231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.521231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.445395 (E_RNA) where: Base-Base interactions energy: -337.084 where: short stacking energy: -127.880 Base-Backbone interact. energy: -0.205 local terms energy: -139.155789 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 6.924 (S_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: 171 Temperature: 1.200000 Total energy: -461.123229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.123229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.094021 (E_RNA) where: Base-Base interactions energy: -321.133 where: short stacking energy: -138.373 Base-Backbone interact. energy: -0.595 local terms energy: -144.366286 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -34.992 flat angles C4'-P-C4' energy: -34.235 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 4.971 (S_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: 171 Temperature: 1.250000 Total energy: -423.703899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.703899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.050953 (E_RNA) where: Base-Base interactions energy: -288.534 where: short stacking energy: -126.897 Base-Backbone interact. energy: -0.069 local terms energy: -136.448401 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 1.347 (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: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -409.866821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.866821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.765527 (E_RNA) where: Base-Base interactions energy: -265.601 where: short stacking energy: -112.100 Base-Backbone interact. energy: -1.624 local terms energy: -146.540161 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -399.837502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.837502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.252735 (E_RNA) where: Base-Base interactions energy: -279.451 where: short stacking energy: -113.315 Base-Backbone interact. energy: -0.218 local terms energy: -124.583783 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -27.857 Dist. restrs. and SS energy: 4.415 (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: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -546.938791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.938791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.198048 (E_RNA) where: Base-Base interactions energy: -391.101 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.146 local terms energy: -161.950620 where: bonds (distance) C4'-P energy: -28.815 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -46.739 Dist. restrs. and SS energy: 6.259 (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: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -512.949943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.949943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.702841 (E_RNA) where: Base-Base interactions energy: -353.576 where: short stacking energy: -162.149 Base-Backbone interact. energy: -0.503 local terms energy: -163.623279 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 4.753 (S_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: 172 Temperature: 1.000000 Total energy: -503.073058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.073058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.730258 (E_RNA) where: Base-Base interactions energy: -360.455 where: short stacking energy: -149.821 Base-Backbone interact. energy: -0.255 local terms energy: -149.019687 where: bonds (distance) C4'-P energy: -31.821 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 6.657 (S_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: 172 Temperature: 1.050000 Total energy: -499.267540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.267540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.329468 (E_RNA) where: Base-Base interactions energy: -357.509 where: short stacking energy: -145.628 Base-Backbone interact. energy: -0.034 local terms energy: -149.785756 where: bonds (distance) C4'-P energy: -33.863 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 8.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -471.514344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.514344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.443277 (E_RNA) where: Base-Base interactions energy: -338.763 where: short stacking energy: -129.833 Base-Backbone interact. energy: -0.384 local terms energy: -138.297171 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 5.929 (S_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: -457.331393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.331393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.849459 (E_RNA) where: Base-Base interactions energy: -322.139 where: short stacking energy: -134.082 Base-Backbone interact. energy: -0.127 local terms energy: -140.583317 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -41.819 Dist. restrs. and SS energy: 5.518 (S_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: 172 Temperature: 1.200000 Total energy: -421.413201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.413201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.034053 (E_RNA) where: Base-Base interactions energy: -298.463 where: short stacking energy: -114.868 Base-Backbone interact. energy: -0.637 local terms energy: -123.933672 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -28.086 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -413.461352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.461352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.591922 (E_RNA) where: Base-Base interactions energy: -291.699 where: short stacking energy: -125.368 Base-Backbone interact. energy: -0.474 local terms energy: -125.418738 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -31.535 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -435.165942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.165942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.803209 (E_RNA) where: Base-Base interactions energy: -310.153 where: short stacking energy: -125.635 Base-Backbone interact. energy: -0.271 local terms energy: -129.379351 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 4.637 (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: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -385.639591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.639591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.955665 (E_RNA) where: Base-Base interactions energy: -257.947 where: short stacking energy: -104.022 Base-Backbone interact. energy: -0.449 local terms energy: -128.559197 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -29.358 Dist. restrs. and SS energy: 1.316 (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: 173 Temperature: 0.900000 Total energy: -538.665968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.665968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.937591 (E_RNA) where: Base-Base interactions energy: -383.038 where: short stacking energy: -169.113 Base-Backbone interact. energy: 0.775 local terms energy: -161.675105 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 5.272 (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: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -519.037383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.037383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.924274 (E_RNA) where: Base-Base interactions energy: -369.676 where: short stacking energy: -158.061 Base-Backbone interact. energy: 1.075 local terms energy: -154.322995 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 3.887 (S_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: 173 Temperature: 1.000000 Total energy: -510.704108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.704108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.225927 (E_RNA) where: Base-Base interactions energy: -367.954 where: short stacking energy: -147.238 Base-Backbone interact. energy: 0.127 local terms energy: -150.399024 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -43.680 Dist. restrs. and SS energy: 7.522 (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: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -503.398435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.398435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.726810 (E_RNA) where: Base-Base interactions energy: -365.393 where: short stacking energy: -157.412 Base-Backbone interact. energy: -0.555 local terms energy: -143.778489 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -43.456 Dist. restrs. and SS energy: 6.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -492.223278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.223278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.487678 (E_RNA) where: Base-Base interactions energy: -340.558 where: short stacking energy: -152.877 Base-Backbone interact. energy: 0.545 local terms energy: -158.474826 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -45.014 Dist. restrs. and SS energy: 6.264 (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: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -461.375017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.375017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.840789 (E_RNA) where: Base-Base interactions energy: -317.893 where: short stacking energy: -134.312 Base-Backbone interact. energy: -0.186 local terms energy: -151.762421 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 8.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -452.286229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.286229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.250774 (E_RNA) where: Base-Base interactions energy: -329.582 where: short stacking energy: -138.712 Base-Backbone interact. energy: 0.124 local terms energy: -130.792818 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 7.965 (S_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: 173 Temperature: 1.250000 Total energy: -430.938685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.938685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.772022 (E_RNA) where: Base-Base interactions energy: -307.421 where: short stacking energy: -129.441 Base-Backbone interact. energy: 0.675 local terms energy: -130.026672 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -392.695238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.695238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.629470 (E_RNA) where: Base-Base interactions energy: -281.511 where: short stacking energy: -128.606 Base-Backbone interact. energy: 0.049 local terms energy: -113.167546 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 1.934 (S_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: 173 Temperature: 1.350000 Total energy: -385.561448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.561448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.397438 (E_RNA) where: Base-Base interactions energy: -264.812 where: short stacking energy: -111.814 Base-Backbone interact. energy: -0.744 local terms energy: -123.841472 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -27.174 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -523.350297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.350297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.828071 (E_RNA) where: Base-Base interactions energy: -363.964 where: short stacking energy: -153.482 Base-Backbone interact. energy: -0.125 local terms energy: -164.738741 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -27.469 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -528.829673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.829673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.468944 (E_RNA) where: Base-Base interactions energy: -375.094 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.095 local terms energy: -161.280296 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 7.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -515.223506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.223506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.081107 (E_RNA) where: Base-Base interactions energy: -367.169 where: short stacking energy: -153.783 Base-Backbone interact. energy: -0.069 local terms energy: -153.843226 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -29.473 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 5.858 (S_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: 174 Temperature: 1.050000 Total energy: -487.680094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.680094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.951817 (E_RNA) where: Base-Base interactions energy: -349.168 where: short stacking energy: -140.204 Base-Backbone interact. energy: -0.033 local terms energy: -143.751071 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 5.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -496.389859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.389859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.559810 (E_RNA) where: Base-Base interactions energy: -360.671 where: short stacking energy: -142.341 Base-Backbone interact. energy: -1.288 local terms energy: -138.601007 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 4.170 (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: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -464.734504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.734504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.023055 (E_RNA) where: Base-Base interactions energy: -329.079 where: short stacking energy: -136.650 Base-Backbone interact. energy: -0.010 local terms energy: -143.934203 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 8.289 (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: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -452.244656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.244656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.265725 (E_RNA) where: Base-Base interactions energy: -315.268 where: short stacking energy: -138.799 Base-Backbone interact. energy: -0.553 local terms energy: -140.444411 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -36.599 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -449.707939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.707939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.919576 (E_RNA) where: Base-Base interactions energy: -319.313 where: short stacking energy: -133.452 Base-Backbone interact. energy: -1.365 local terms energy: -135.241110 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 6.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -386.370946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.370946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.175346 (E_RNA) where: Base-Base interactions energy: -270.720 where: short stacking energy: -108.297 Base-Backbone interact. energy: -0.485 local terms energy: -115.970421 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -25.118 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: 174 Temperature: 1.350000 Total energy: -384.350220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.350220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.108321 (E_RNA) where: Base-Base interactions energy: -253.339 where: short stacking energy: -100.818 Base-Backbone interact. energy: -0.391 local terms energy: -133.378170 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -32.950 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -545.109353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.109353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.824889 (E_RNA) where: Base-Base interactions energy: -382.663 where: short stacking energy: -171.368 Base-Backbone interact. energy: -0.372 local terms energy: -167.790040 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -536.278846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.278846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.175654 (E_RNA) where: Base-Base interactions energy: -378.031 where: short stacking energy: -167.616 Base-Backbone interact. energy: -0.344 local terms energy: -163.800767 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -37.775 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -521.747103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.747103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.908036 (E_RNA) where: Base-Base interactions energy: -362.071 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.099 local terms energy: -165.737800 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -36.859 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 6.161 (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: 175 Temperature: 1.050000 Total energy: -469.759769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.759769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.415309 (E_RNA) where: Base-Base interactions energy: -331.345 where: short stacking energy: -134.588 Base-Backbone interact. energy: -0.468 local terms energy: -142.602660 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 4.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -488.057034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.057034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.778655 (E_RNA) where: Base-Base interactions energy: -354.220 where: short stacking energy: -156.284 Base-Backbone interact. energy: -0.465 local terms energy: -139.093452 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 5.722 (S_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: 175 Temperature: 1.150000 Total energy: -456.318597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.318597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.310135 (E_RNA) where: Base-Base interactions energy: -321.069 where: short stacking energy: -144.958 Base-Backbone interact. energy: -0.105 local terms energy: -141.136095 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 5.992 (S_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: 175 Temperature: 1.200000 Total energy: -446.635964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.635964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.808716 (E_RNA) where: Base-Base interactions energy: -311.834 where: short stacking energy: -133.308 Base-Backbone interact. energy: -0.669 local terms energy: -140.305490 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 6.173 (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: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -419.258330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.258330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.979247 (E_RNA) where: Base-Base interactions energy: -314.265 where: short stacking energy: -125.123 Base-Backbone interact. energy: -0.301 local terms energy: -112.412979 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -33.258 Dist. restrs. and SS energy: 7.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -373.376880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.376880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.796944 (E_RNA) where: Base-Base interactions energy: -246.988 where: short stacking energy: -98.413 Base-Backbone interact. energy: -1.051 local terms energy: -128.757620 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -31.525 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 3.420 (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: 175 Temperature: 1.350000 Total energy: -378.596493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.596493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.784371 (E_RNA) where: Base-Base interactions energy: -254.348 where: short stacking energy: -108.381 Base-Backbone interact. energy: -0.026 local terms energy: -127.410039 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -29.373 Dist. restrs. and SS energy: 3.188 (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: 176 Temperature: 0.900000 Total energy: -540.585453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.585453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.463696 (E_RNA) where: Base-Base interactions energy: -386.538 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.356 local terms energy: -160.568738 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 6.878 (S_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: 176 Temperature: 0.950000 Total energy: -530.557755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.557755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.240550 (E_RNA) where: Base-Base interactions energy: -373.658 where: short stacking energy: -168.710 Base-Backbone interact. energy: 1.667 local terms energy: -165.249709 where: bonds (distance) C4'-P energy: -32.486 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -44.811 Dist. restrs. and SS energy: 6.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -500.254551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.254551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.521854 (E_RNA) where: Base-Base interactions energy: -358.439 where: short stacking energy: -145.808 Base-Backbone interact. energy: 0.429 local terms energy: -146.511964 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -30.303 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -44.210 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -470.944591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.944591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.383673 (E_RNA) where: Base-Base interactions energy: -328.883 where: short stacking energy: -161.939 Base-Backbone interact. energy: 0.507 local terms energy: -149.008349 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -42.846 Dist. restrs. and SS energy: 6.439 (S_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: 176 Temperature: 1.100000 Total energy: -485.992008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.992008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.544845 (E_RNA) where: Base-Base interactions energy: -347.940 where: short stacking energy: -148.302 Base-Backbone interact. energy: -0.151 local terms energy: -141.453555 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -46.692 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -474.957148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.957148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.313926 (E_RNA) where: Base-Base interactions energy: -337.065 where: short stacking energy: -141.124 Base-Backbone interact. energy: -0.085 local terms energy: -143.164169 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -41.165 Dist. restrs. and SS energy: 5.357 (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: 176 Temperature: 1.200000 Total energy: -446.586745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.586745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.425064 (E_RNA) where: Base-Base interactions energy: -319.565 where: short stacking energy: -140.088 Base-Backbone interact. energy: -0.380 local terms energy: -134.480730 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 7.838 (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: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -434.617787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.617787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.974135 (E_RNA) where: Base-Base interactions energy: -313.767 where: short stacking energy: -130.451 Base-Backbone interact. energy: -0.771 local terms energy: -126.435887 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -36.230 Dist. restrs. and SS energy: 6.356 (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: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -422.227219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.227219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.470472 (E_RNA) where: Base-Base interactions energy: -292.908 where: short stacking energy: -117.509 Base-Backbone interact. energy: -0.439 local terms energy: -135.123572 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 6.243 (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: 5 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -345.871223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.871223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.625008 (E_RNA) where: Base-Base interactions energy: -250.330 where: short stacking energy: -102.203 Base-Backbone interact. energy: 0.808 local terms energy: -101.103630 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -24.568 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -542.178678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.178678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.842407 (E_RNA) where: Base-Base interactions energy: -375.565 where: short stacking energy: -166.619 Base-Backbone interact. energy: -0.646 local terms energy: -171.631292 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -37.492 flat angles P-C4'-P energy: -24.494 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 5.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -523.980110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.980110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.645222 (E_RNA) where: Base-Base interactions energy: -373.341 where: short stacking energy: -157.015 Base-Backbone interact. energy: -0.185 local terms energy: -156.119272 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -22.707 tors. eta vs tors. theta energy: -46.508 Dist. restrs. and SS energy: 5.665 (S_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: 177 Temperature: 1.000000 Total energy: -515.797679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.797679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.269051 (E_RNA) where: Base-Base interactions energy: -364.441 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.239 local terms energy: -157.589118 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 6.471 (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: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -498.036236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.036236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.791162 (E_RNA) where: Base-Base interactions energy: -351.237 where: short stacking energy: -149.527 Base-Backbone interact. energy: 0.088 local terms energy: -151.641367 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -42.164 Dist. restrs. and SS energy: 4.755 (S_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: 177 Temperature: 1.100000 Total energy: -469.697544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.697544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.110102 (E_RNA) where: Base-Base interactions energy: -333.655 where: short stacking energy: -156.462 Base-Backbone interact. energy: -0.132 local terms energy: -143.322376 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 7.413 (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: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -472.366279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.366279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.155436 (E_RNA) where: Base-Base interactions energy: -341.188 where: short stacking energy: -152.145 Base-Backbone interact. energy: -0.131 local terms energy: -136.836592 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -44.416 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -453.097320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.097320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.605269 (E_RNA) where: Base-Base interactions energy: -326.783 where: short stacking energy: -131.963 Base-Backbone interact. energy: 0.233 local terms energy: -131.054652 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 4.508 (S_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: 177 Temperature: 1.250000 Total energy: -432.685860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.685860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.999599 (E_RNA) where: Base-Base interactions energy: -297.079 where: short stacking energy: -122.331 Base-Backbone interact. energy: -1.083 local terms energy: -139.837399 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -34.064 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: 5.314 (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: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -426.916103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.916103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.510560 (E_RNA) where: Base-Base interactions energy: -306.801 where: short stacking energy: -114.139 Base-Backbone interact. energy: 1.338 local terms energy: -127.047554 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -30.957 Dist. restrs. and SS energy: 5.594 (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: 5 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -342.950062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.950062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.025876 (E_RNA) where: Base-Base interactions energy: -239.836 where: short stacking energy: -96.042 Base-Backbone interact. energy: 1.586 local terms energy: -107.775611 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -26.549 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -513.725265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.725265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.649121 (E_RNA) where: Base-Base interactions energy: -367.295 where: short stacking energy: -148.715 Base-Backbone interact. energy: -0.152 local terms energy: -150.201818 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -520.589418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.589418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.527452 (E_RNA) where: Base-Base interactions energy: -353.097 where: short stacking energy: -151.177 Base-Backbone interact. energy: -0.008 local terms energy: -173.422523 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -28.201 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 5.938 (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: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -523.899008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.899008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.869554 (E_RNA) where: Base-Base interactions energy: -373.733 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.013 local terms energy: -157.123847 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 6.971 (S_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: 178 Temperature: 1.050000 Total energy: -492.809997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.809997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.244702 (E_RNA) where: Base-Base interactions energy: -347.497 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.553 local terms energy: -151.194918 where: bonds (distance) C4'-P energy: -26.433 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -44.410 Dist. restrs. and SS energy: 6.435 (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: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -481.118774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.118774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.955676 (E_RNA) where: Base-Base interactions energy: -344.518 where: short stacking energy: -145.621 Base-Backbone interact. energy: -0.023 local terms energy: -141.414737 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 4.837 (S_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: 178 Temperature: 1.150000 Total energy: -477.099719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.099719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.237886 (E_RNA) where: Base-Base interactions energy: -337.106 where: short stacking energy: -141.392 Base-Backbone interact. energy: -0.066 local terms energy: -146.066215 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -449.651087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.651087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.724310 (E_RNA) where: Base-Base interactions energy: -326.589 where: short stacking energy: -130.746 Base-Backbone interact. energy: -0.748 local terms energy: -130.387291 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 8.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -425.061557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.061557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.660080 (E_RNA) where: Base-Base interactions energy: -304.750 where: short stacking energy: -123.307 Base-Backbone interact. energy: -0.789 local terms energy: -126.120738 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 6.599 (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: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -426.985948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.985948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.750073 (E_RNA) where: Base-Base interactions energy: -312.375 where: short stacking energy: -134.041 Base-Backbone interact. energy: -0.084 local terms energy: -120.291199 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 5.764 (S_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: 178 Temperature: 1.350000 Total energy: -336.532698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.532698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.157268 (E_RNA) where: Base-Base interactions energy: -232.195 where: short stacking energy: -94.762 Base-Backbone interact. energy: -0.295 local terms energy: -110.667267 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -539.581989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.581989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.571760 (E_RNA) where: Base-Base interactions energy: -383.043 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.252 local terms energy: -164.276948 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 7.990 (S_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: 179 Temperature: 0.950000 Total energy: -529.890499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.890499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.569454 (E_RNA) where: Base-Base interactions energy: -374.677 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.391 local terms energy: -159.501490 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -49.675 Dist. restrs. and SS energy: 4.679 (S_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: 179 Temperature: 1.000000 Total energy: -514.200423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.200423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.905373 (E_RNA) where: Base-Base interactions energy: -354.531 where: short stacking energy: -158.523 Base-Backbone interact. energy: -0.043 local terms energy: -163.331585 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 3.705 (S_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: 179 Temperature: 1.050000 Total energy: -495.319209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.319209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.540061 (E_RNA) where: Base-Base interactions energy: -351.262 where: short stacking energy: -142.735 Base-Backbone interact. energy: -0.185 local terms energy: -151.093115 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -33.605 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -45.207 Dist. restrs. and SS energy: 7.221 (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: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -458.485388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.485388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.405372 (E_RNA) where: Base-Base interactions energy: -333.511 where: short stacking energy: -142.009 Base-Backbone interact. energy: -1.269 local terms energy: -131.624876 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 7.920 (S_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: 179 Temperature: 1.150000 Total energy: -479.140791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.140791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.114868 (E_RNA) where: Base-Base interactions energy: -337.468 where: short stacking energy: -131.130 Base-Backbone interact. energy: -0.109 local terms energy: -145.537455 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -25.553 tors. eta vs tors. theta energy: -37.451 Dist. restrs. and SS energy: 3.974 (S_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: 179 Temperature: 1.200000 Total energy: -433.703149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.703149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.432453 (E_RNA) where: Base-Base interactions energy: -314.571 where: short stacking energy: -132.560 Base-Backbone interact. energy: 1.356 local terms energy: -124.217514 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 3.729 (S_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: 179 Temperature: 1.250000 Total energy: -423.190550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.190550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.182345 (E_RNA) where: Base-Base interactions energy: -299.262 where: short stacking energy: -126.114 Base-Backbone interact. energy: -0.989 local terms energy: -128.931375 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 5.992 (S_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: 179 Temperature: 1.300000 Total energy: -421.740157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.740157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.231663 (E_RNA) where: Base-Base interactions energy: -292.121 where: short stacking energy: -117.171 Base-Backbone interact. energy: -0.223 local terms energy: -134.887798 where: bonds (distance) C4'-P energy: -31.174 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 5.492 (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: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -334.792136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.792136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.731173 (E_RNA) where: Base-Base interactions energy: -222.397 where: short stacking energy: -82.152 Base-Backbone interact. energy: -1.223 local terms energy: -113.111372 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -14.498 Dist. restrs. and SS energy: 1.939 (S_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: 180 Temperature: 0.900000 Total energy: -532.562050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.562050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.466521 (E_RNA) where: Base-Base interactions energy: -375.294 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.750 local terms energy: -162.422750 where: bonds (distance) C4'-P energy: -32.258 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 5.904 (S_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: -522.313801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.313801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.963775 (E_RNA) where: Base-Base interactions energy: -374.822 where: short stacking energy: -157.444 Base-Backbone interact. energy: -0.995 local terms energy: -153.147030 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 6.650 (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: 180 Temperature: 1.000000 Total energy: -530.970672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.970672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.644882 (E_RNA) where: Base-Base interactions energy: -374.174 where: short stacking energy: -162.058 Base-Backbone interact. energy: -0.487 local terms energy: -162.984438 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 6.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -499.105117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.105117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.684332 (E_RNA) where: Base-Base interactions energy: -345.346 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.129 local terms energy: -157.209250 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -46.643 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -483.247132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.247132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.043679 (E_RNA) where: Base-Base interactions energy: -343.857 where: short stacking energy: -145.612 Base-Backbone interact. energy: -0.237 local terms energy: -145.949634 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 6.797 (S_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: 180 Temperature: 1.150000 Total energy: -458.842131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.842131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.801213 (E_RNA) where: Base-Base interactions energy: -322.590 where: short stacking energy: -134.796 Base-Backbone interact. energy: -0.071 local terms energy: -140.139678 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 3.959 (S_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: 180 Temperature: 1.200000 Total energy: -438.560591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.560591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.404610 (E_RNA) where: Base-Base interactions energy: -307.212 where: short stacking energy: -128.430 Base-Backbone interact. energy: -0.564 local terms energy: -132.628584 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -37.280 Dist. restrs. and SS energy: 1.844 (S_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: -441.015186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.015186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.539008 (E_RNA) where: Base-Base interactions energy: -306.189 where: short stacking energy: -130.948 Base-Backbone interact. energy: -0.280 local terms energy: -140.069494 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -425.275666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.275666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.587472 (E_RNA) where: Base-Base interactions energy: -295.486 where: short stacking energy: -129.611 Base-Backbone interact. energy: -0.103 local terms energy: -134.998621 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -36.272 Dist. restrs. and SS energy: 5.312 (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: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -347.876871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.876871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.618640 (E_RNA) where: Base-Base interactions energy: -250.573 where: short stacking energy: -92.281 Base-Backbone interact. energy: -1.599 local terms energy: -99.446382 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -12.982 Dist. restrs. and SS energy: 3.742 (S_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: 181 Temperature: 0.900000 Total energy: -530.118914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.118914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.107366 (E_RNA) where: Base-Base interactions energy: -385.460 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.232 local terms energy: -149.415530 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -44.520 Dist. restrs. and SS energy: 4.988 (S_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: 181 Temperature: 0.950000 Total energy: -530.491369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.491369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.712258 (E_RNA) where: Base-Base interactions energy: -376.724 where: short stacking energy: -159.853 Base-Backbone interact. energy: -0.451 local terms energy: -159.537576 where: bonds (distance) C4'-P energy: -35.082 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -30.252 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -46.022 Dist. restrs. and SS energy: 6.221 (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: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -521.020335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.020335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.307653 (E_RNA) where: Base-Base interactions energy: -360.640 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.323 local terms energy: -163.344874 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 3.287 (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: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -476.785588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.785588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.429053 (E_RNA) where: Base-Base interactions energy: -335.106 where: short stacking energy: -141.229 Base-Backbone interact. energy: -0.115 local terms energy: -147.207947 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 5.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -477.023444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.023444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.229588 (E_RNA) where: Base-Base interactions energy: -333.812 where: short stacking energy: -143.975 Base-Backbone interact. energy: -0.109 local terms energy: -148.307972 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -469.895750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.895750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.236994 (E_RNA) where: Base-Base interactions energy: -341.667 where: short stacking energy: -155.885 Base-Backbone interact. energy: -0.559 local terms energy: -135.010513 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -29.215 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 7.341 (S_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: 181 Temperature: 1.200000 Total energy: -449.651003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.651003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.132534 (E_RNA) where: Base-Base interactions energy: -320.853 where: short stacking energy: -130.692 Base-Backbone interact. energy: -0.579 local terms energy: -131.700756 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 3.482 (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: 10 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -432.462239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.462239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.171426 (E_RNA) where: Base-Base interactions energy: -311.531 where: short stacking energy: -125.728 Base-Backbone interact. energy: 7.214 local terms energy: -135.854854 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -36.029 Dist. restrs. and SS energy: 7.709 (S_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: 181 Temperature: 1.300000 Total energy: -360.144697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.144697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.857149 (E_RNA) where: Base-Base interactions energy: -250.222 where: short stacking energy: -98.365 Base-Backbone interact. energy: 1.237 local terms energy: -112.871807 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -19.019 Dist. restrs. and SS energy: 1.712 (S_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: 181 Temperature: 1.350000 Total energy: -342.363937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.363937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.887929 (E_RNA) where: Base-Base interactions energy: -243.596 where: short stacking energy: -104.405 Base-Backbone interact. energy: -0.203 local terms energy: -105.089217 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -19.654 Dist. restrs. and SS energy: 6.524 (S_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: 182 Temperature: 0.900000 Total energy: -535.644559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.644559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.856067 (E_RNA) where: Base-Base interactions energy: -373.913 where: short stacking energy: -167.623 Base-Backbone interact. energy: -0.292 local terms energy: -168.650967 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 7.212 (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: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -516.005682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.005682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.806615 (E_RNA) where: Base-Base interactions energy: -367.892 where: short stacking energy: -156.870 Base-Backbone interact. energy: -0.520 local terms energy: -153.394425 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: 5.801 (S_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: 182 Temperature: 1.000000 Total energy: -519.607439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.607439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.120499 (E_RNA) where: Base-Base interactions energy: -363.622 where: short stacking energy: -166.276 Base-Backbone interact. energy: -0.003 local terms energy: -163.494935 where: bonds (distance) C4'-P energy: -35.827 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -47.917 Dist. restrs. and SS energy: 7.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -475.078144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.078144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.515417 (E_RNA) where: Base-Base interactions energy: -339.925 where: short stacking energy: -141.334 Base-Backbone interact. energy: 0.322 local terms energy: -141.912908 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 6.437 (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: 182 Temperature: 1.100000 Total energy: -485.839410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.839410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.962490 (E_RNA) where: Base-Base interactions energy: -348.791 where: short stacking energy: -147.931 Base-Backbone interact. energy: -0.084 local terms energy: -143.086950 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -28.824 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 6.123 (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: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -447.465420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.465420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.981528 (E_RNA) where: Base-Base interactions energy: -313.054 where: short stacking energy: -121.227 Base-Backbone interact. energy: -1.988 local terms energy: -136.939432 where: bonds (distance) C4'-P energy: -31.009 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -32.238 Dist. restrs. and SS energy: 4.516 (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: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -465.928375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.928375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.162581 (E_RNA) where: Base-Base interactions energy: -326.753 where: short stacking energy: -147.746 Base-Backbone interact. energy: -0.363 local terms energy: -146.046548 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 7.234 (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: 10 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -436.316484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.316484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.334502 (E_RNA) where: Base-Base interactions energy: -312.829 where: short stacking energy: -132.913 Base-Backbone interact. energy: -0.475 local terms energy: -130.030881 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -401.737905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.737905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.214694 (E_RNA) where: Base-Base interactions energy: -278.380 where: short stacking energy: -115.052 Base-Backbone interact. energy: -0.736 local terms energy: -125.099077 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -30.274 Dist. restrs. and SS energy: 2.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -346.573547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.573547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.671994 (E_RNA) where: Base-Base interactions energy: -234.866 where: short stacking energy: -99.879 Base-Backbone interact. energy: -1.695 local terms energy: -115.111084 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -20.890 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -533.905419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.905419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.198324 (E_RNA) where: Base-Base interactions energy: -376.200 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.154 local terms energy: -163.844716 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -517.019250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.019250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.958824 (E_RNA) where: Base-Base interactions energy: -358.937 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.284 local terms energy: -161.737614 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -33.667 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -47.559 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -511.037608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.037608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.303890 (E_RNA) where: Base-Base interactions energy: -371.709 where: short stacking energy: -151.430 Base-Backbone interact. energy: -1.187 local terms energy: -146.408510 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -40.368 Dist. restrs. and SS energy: 8.266 (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: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -486.580700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.580700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.442177 (E_RNA) where: Base-Base interactions energy: -341.349 where: short stacking energy: -150.571 Base-Backbone interact. energy: -0.701 local terms energy: -150.392190 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -30.084 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -42.771 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -458.131670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.131670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.686758 (E_RNA) where: Base-Base interactions energy: -327.034 where: short stacking energy: -137.752 Base-Backbone interact. energy: -0.066 local terms energy: -134.586642 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 3.555 (S_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: 183 Temperature: 1.150000 Total energy: -458.919307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.919307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.680066 (E_RNA) where: Base-Base interactions energy: -321.630 where: short stacking energy: -130.721 Base-Backbone interact. energy: -0.208 local terms energy: -141.842006 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -34.916 Dist. restrs. and SS energy: 4.761 (S_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: 183 Temperature: 1.200000 Total energy: -461.708420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.708420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.460369 (E_RNA) where: Base-Base interactions energy: -336.265 where: short stacking energy: -141.850 Base-Backbone interact. energy: -0.640 local terms energy: -131.555942 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -40.230 Dist. restrs. and SS energy: 6.752 (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: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -427.988255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.988255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.912328 (E_RNA) where: Base-Base interactions energy: -307.656 where: short stacking energy: -125.616 Base-Backbone interact. energy: -0.725 local terms energy: -126.531563 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -35.904 Dist. restrs. and SS energy: 6.924 (S_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: 183 Temperature: 1.300000 Total energy: -399.792183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.792183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.593160 (E_RNA) where: Base-Base interactions energy: -272.320 where: short stacking energy: -113.409 Base-Backbone interact. energy: -0.317 local terms energy: -127.955293 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 0.801 (S_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: 183 Temperature: 1.350000 Total energy: -336.542150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.542150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.532576 (E_RNA) where: Base-Base interactions energy: -238.536 where: short stacking energy: -86.441 Base-Backbone interact. energy: -0.569 local terms energy: -99.428049 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -13.181 Dist. restrs. and SS energy: 1.990 (S_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: 184 Temperature: 0.900000 Total energy: -527.173218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.173218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.863065 (E_RNA) where: Base-Base interactions energy: -371.153 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.050 local terms energy: -162.660110 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 6.690 (S_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: 184 Temperature: 0.950000 Total energy: -537.987793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.987793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.088063 (E_RNA) where: Base-Base interactions energy: -370.276 where: short stacking energy: -163.486 Base-Backbone interact. energy: -0.766 local terms energy: -173.045671 where: bonds (distance) C4'-P energy: -34.382 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 6.100 (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: 184 Temperature: 1.000000 Total energy: -523.906698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.906698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.314099 (E_RNA) where: Base-Base interactions energy: -373.520 where: short stacking energy: -138.977 Base-Backbone interact. energy: -0.950 local terms energy: -155.844144 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -33.779 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 6.407 (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: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -489.036370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.036370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.980863 (E_RNA) where: Base-Base interactions energy: -345.700 where: short stacking energy: -141.418 Base-Backbone interact. energy: -0.197 local terms energy: -149.084608 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 5.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -461.539505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.539505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.232532 (E_RNA) where: Base-Base interactions energy: -308.825 where: short stacking energy: -130.591 Base-Backbone interact. energy: -1.325 local terms energy: -156.083008 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 4.693 (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: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -457.692944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.692944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.233803 (E_RNA) where: Base-Base interactions energy: -315.417 where: short stacking energy: -132.171 Base-Backbone interact. energy: -0.026 local terms energy: -148.791573 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 6.541 (S_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: 184 Temperature: 1.200000 Total energy: -439.649885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.649885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.277170 (E_RNA) where: Base-Base interactions energy: -309.920 where: short stacking energy: -126.962 Base-Backbone interact. energy: 0.283 local terms energy: -134.640538 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -456.119452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.119452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.590278 (E_RNA) where: Base-Base interactions energy: -318.741 where: short stacking energy: -132.159 Base-Backbone interact. energy: -0.180 local terms energy: -142.669039 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -42.179 Dist. restrs. and SS energy: 5.471 (S_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: 184 Temperature: 1.300000 Total energy: -399.395233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.395233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.953286 (E_RNA) where: Base-Base interactions energy: -274.292 where: short stacking energy: -117.124 Base-Backbone interact. energy: -0.281 local terms energy: -126.380156 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -34.043 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -304.600929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.600929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.251896 (E_RNA) where: Base-Base interactions energy: -206.992 where: short stacking energy: -87.007 Base-Backbone interact. energy: -0.359 local terms energy: -101.900606 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: 4.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -530.159621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.159621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.868239 (E_RNA) where: Base-Base interactions energy: -372.339 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.728 local terms energy: -162.801569 where: bonds (distance) C4'-P energy: -31.613 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -44.310 Dist. restrs. and SS energy: 5.709 (S_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: 185 Temperature: 0.950000 Total energy: -528.488981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.488981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.868573 (E_RNA) where: Base-Base interactions energy: -371.447 where: short stacking energy: -152.670 Base-Backbone interact. energy: -0.228 local terms energy: -162.193436 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -43.146 Dist. restrs. and SS energy: 5.380 (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: 185 Temperature: 1.000000 Total energy: -518.046321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.046321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.071329 (E_RNA) where: Base-Base interactions energy: -373.408 where: short stacking energy: -145.217 Base-Backbone interact. energy: -0.558 local terms energy: -150.105477 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -44.197 Dist. restrs. and SS energy: 6.025 (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: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -482.426095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.426095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.531775 (E_RNA) where: Base-Base interactions energy: -336.249 where: short stacking energy: -147.686 Base-Backbone interact. energy: -1.115 local terms energy: -153.167660 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 8.106 (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: 185 Temperature: 1.100000 Total energy: -469.782193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.782193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.401797 (E_RNA) where: Base-Base interactions energy: -324.628 where: short stacking energy: -140.364 Base-Backbone interact. energy: -0.005 local terms energy: -152.768986 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -42.996 Dist. restrs. and SS energy: 7.620 (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: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -479.925580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.925580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.951907 (E_RNA) where: Base-Base interactions energy: -339.673 where: short stacking energy: -146.509 Base-Backbone interact. energy: -0.057 local terms energy: -146.222081 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -456.800501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.800501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.243585 (E_RNA) where: Base-Base interactions energy: -331.016 where: short stacking energy: -138.298 Base-Backbone interact. energy: -0.041 local terms energy: -132.186848 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -40.841 Dist. restrs. and SS energy: 6.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -440.731605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.731605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.650714 (E_RNA) where: Base-Base interactions energy: -308.500 where: short stacking energy: -129.624 Base-Backbone interact. energy: -0.587 local terms energy: -136.563964 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 4.919 (S_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: 185 Temperature: 1.300000 Total energy: -417.744722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.744722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.426665 (E_RNA) where: Base-Base interactions energy: -292.080 where: short stacking energy: -134.364 Base-Backbone interact. energy: -0.383 local terms energy: -130.963548 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 5.682 (S_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: 185 Temperature: 1.350000 Total energy: -321.790957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.790957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.138163 (E_RNA) where: Base-Base interactions energy: -228.502 where: short stacking energy: -85.611 Base-Backbone interact. energy: -0.533 local terms energy: -96.102985 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -14.698 Dist. restrs. and SS energy: 3.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -540.166114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.166114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.174416 (E_RNA) where: Base-Base interactions energy: -385.630 where: short stacking energy: -160.538 Base-Backbone interact. energy: -1.240 local terms energy: -160.305148 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -508.429048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.429048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.445307 (E_RNA) where: Base-Base interactions energy: -362.069 where: short stacking energy: -173.581 Base-Backbone interact. energy: 0.029 local terms energy: -155.405523 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 9.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -517.393971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.393971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.017059 (E_RNA) where: Base-Base interactions energy: -361.438 where: short stacking energy: -151.362 Base-Backbone interact. energy: -1.391 local terms energy: -159.187985 where: bonds (distance) C4'-P energy: -33.357 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -21.598 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 4.623 (S_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: 186 Temperature: 1.050000 Total energy: -484.512040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.512040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.879233 (E_RNA) where: Base-Base interactions energy: -331.654 where: short stacking energy: -141.889 Base-Backbone interact. energy: -0.722 local terms energy: -155.503659 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 3.367 (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: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -468.287869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.287869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.145972 (E_RNA) where: Base-Base interactions energy: -335.225 where: short stacking energy: -145.048 Base-Backbone interact. energy: -0.795 local terms energy: -139.126552 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -37.655 Dist. restrs. and SS energy: 6.858 (S_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: 186 Temperature: 1.150000 Total energy: -469.249473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.249473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.005195 (E_RNA) where: Base-Base interactions energy: -342.126 where: short stacking energy: -137.410 Base-Backbone interact. energy: -0.094 local terms energy: -134.785492 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 7.756 (S_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: 186 Temperature: 1.200000 Total energy: -429.033300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.033300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.806289 (E_RNA) where: Base-Base interactions energy: -302.762 where: short stacking energy: -128.179 Base-Backbone interact. energy: -1.087 local terms energy: -130.956550 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -31.959 Dist. restrs. and SS energy: 5.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -418.735326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.735326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.701169 (E_RNA) where: Base-Base interactions energy: -300.203 where: short stacking energy: -121.890 Base-Backbone interact. energy: -0.240 local terms energy: -123.258015 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -25.605 Dist. restrs. and SS energy: 4.966 (S_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: 186 Temperature: 1.300000 Total energy: -424.101846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.101846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.019255 (E_RNA) where: Base-Base interactions energy: -306.221 where: short stacking energy: -121.880 Base-Backbone interact. energy: -0.110 local terms energy: -122.688374 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -34.608 Dist. restrs. and SS energy: 4.917 (S_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: 186 Temperature: 1.350000 Total energy: -341.928829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.928829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.826989 (E_RNA) where: Base-Base interactions energy: -248.161 where: short stacking energy: -104.769 Base-Backbone interact. energy: -1.574 local terms energy: -95.092158 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 2.898 (S_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: 187 Temperature: 0.900000 Total energy: -543.480657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.480657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.098709 (E_RNA) where: Base-Base interactions energy: -385.836 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.199 local terms energy: -163.064310 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -511.410969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.410969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.149463 (E_RNA) where: Base-Base interactions energy: -356.637 where: short stacking energy: -160.165 Base-Backbone interact. energy: -0.142 local terms energy: -158.370490 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -494.850247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.850247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.413099 (E_RNA) where: Base-Base interactions energy: -357.455 where: short stacking energy: -152.462 Base-Backbone interact. energy: -0.404 local terms energy: -144.553678 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 7.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -476.458685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.458685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.010336 (E_RNA) where: Base-Base interactions energy: -332.205 where: short stacking energy: -135.810 Base-Backbone interact. energy: -0.115 local terms energy: -148.690902 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 4.552 (S_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: 187 Temperature: 1.100000 Total energy: -473.682222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.682222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.109349 (E_RNA) where: Base-Base interactions energy: -321.771 where: short stacking energy: -145.058 Base-Backbone interact. energy: 0.593 local terms energy: -156.932057 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 4.427 (S_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: 187 Temperature: 1.150000 Total energy: -460.790759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.790759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.269310 (E_RNA) where: Base-Base interactions energy: -332.946 where: short stacking energy: -144.402 Base-Backbone interact. energy: -0.078 local terms energy: -133.244757 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 5.479 (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: 4 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -441.825213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.825213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.035319 (E_RNA) where: Base-Base interactions energy: -313.776 where: short stacking energy: -131.678 Base-Backbone interact. energy: -0.326 local terms energy: -134.933704 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -444.740765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.740765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.064611 (E_RNA) where: Base-Base interactions energy: -311.821 where: short stacking energy: -132.974 Base-Backbone interact. energy: -0.928 local terms energy: -137.315235 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 5.324 (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: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -406.158376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.158376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.692416 (E_RNA) where: Base-Base interactions energy: -305.602 where: short stacking energy: -112.704 Base-Backbone interact. energy: 0.329 local terms energy: -102.419327 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -29.778 Dist. restrs. and SS energy: 1.534 (S_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: 187 Temperature: 1.350000 Total energy: -367.799653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.799653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.934179 (E_RNA) where: Base-Base interactions energy: -254.303 where: short stacking energy: -103.329 Base-Backbone interact. energy: -0.501 local terms energy: -120.130884 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -30.907 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -25.099 Dist. restrs. and SS energy: 7.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -510.921387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.921387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.598704 (E_RNA) where: Base-Base interactions energy: -355.849 where: short stacking energy: -160.609 Base-Backbone interact. energy: -0.803 local terms energy: -158.946250 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 4.677 (S_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: 188 Temperature: 0.950000 Total energy: -532.319999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.319999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.260859 (E_RNA) where: Base-Base interactions energy: -382.406 where: short stacking energy: -147.061 Base-Backbone interact. energy: 0.050 local terms energy: -154.904966 where: bonds (distance) C4'-P energy: -30.422 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -42.625 Dist. restrs. and SS energy: 4.941 (S_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: 188 Temperature: 1.000000 Total energy: -494.869524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.869524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.496987 (E_RNA) where: Base-Base interactions energy: -350.739 where: short stacking energy: -156.798 Base-Backbone interact. energy: -0.284 local terms energy: -147.473884 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -479.510855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.510855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.236758 (E_RNA) where: Base-Base interactions energy: -343.789 where: short stacking energy: -140.754 Base-Backbone interact. energy: -0.619 local terms energy: -139.828413 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -28.630 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -35.815 Dist. restrs. and SS energy: 4.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -468.025233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.025233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.494392 (E_RNA) where: Base-Base interactions energy: -325.429 where: short stacking energy: -140.501 Base-Backbone interact. energy: -0.129 local terms energy: -149.936347 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 7.469 (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: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -473.597925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.597925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.050630 (E_RNA) where: Base-Base interactions energy: -333.568 where: short stacking energy: -145.500 Base-Backbone interact. energy: -0.359 local terms energy: -143.123494 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -29.438 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 3.453 (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: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -447.318233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.318233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.283448 (E_RNA) where: Base-Base interactions energy: -317.223 where: short stacking energy: -124.962 Base-Backbone interact. energy: -0.103 local terms energy: -135.957656 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 5.965 (S_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: 188 Temperature: 1.250000 Total energy: -438.800688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.800688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.523602 (E_RNA) where: Base-Base interactions energy: -315.004 where: short stacking energy: -120.707 Base-Backbone interact. energy: -0.880 local terms energy: -126.639120 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -34.723 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -33.382 Dist. restrs. and SS energy: 3.723 (S_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: 188 Temperature: 1.300000 Total energy: -414.033641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.033641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.951619 (E_RNA) where: Base-Base interactions energy: -287.211 where: short stacking energy: -129.312 Base-Backbone interact. energy: -0.306 local terms energy: -129.434218 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -362.274843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.274843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.791426 (E_RNA) where: Base-Base interactions energy: -263.350 where: short stacking energy: -106.103 Base-Backbone interact. energy: -1.083 local terms energy: -99.358327 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 1.517 (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: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -540.885733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.885733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.237729 (E_RNA) where: Base-Base interactions energy: -379.499 where: short stacking energy: -155.322 Base-Backbone interact. energy: -0.382 local terms energy: -167.356561 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -47.680 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -529.356148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.356148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.370727 (E_RNA) where: Base-Base interactions energy: -374.828 where: short stacking energy: -145.248 Base-Backbone interact. energy: 0.437 local terms energy: -161.979739 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -499.848886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.848886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.057596 (E_RNA) where: Base-Base interactions energy: -348.090 where: short stacking energy: -150.921 Base-Backbone interact. energy: -0.089 local terms energy: -156.879223 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 5.209 (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: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -481.941530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.941530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.019320 (E_RNA) where: Base-Base interactions energy: -353.305 where: short stacking energy: -137.441 Base-Backbone interact. energy: -0.440 local terms energy: -133.273849 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -18.826 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -479.643901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.643901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.798436 (E_RNA) where: Base-Base interactions energy: -327.561 where: short stacking energy: -142.526 Base-Backbone interact. energy: -0.071 local terms energy: -158.166543 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -40.486 Dist. restrs. and SS energy: 6.155 (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: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -445.614455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.614455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.269083 (E_RNA) where: Base-Base interactions energy: -320.086 where: short stacking energy: -124.258 Base-Backbone interact. energy: 0.182 local terms energy: -131.364703 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -454.081709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.081709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.941240 (E_RNA) where: Base-Base interactions energy: -319.135 where: short stacking energy: -121.663 Base-Backbone interact. energy: -0.816 local terms energy: -140.989455 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -42.094 Dist. restrs. and SS energy: 6.860 (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: 9 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -421.834414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.834414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.173382 (E_RNA) where: Base-Base interactions energy: -308.307 where: short stacking energy: -120.692 Base-Backbone interact. energy: -0.667 local terms energy: -116.199252 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -27.259 Dist. restrs. and SS energy: 3.339 (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: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -381.014855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.014855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.236037 (E_RNA) where: Base-Base interactions energy: -249.709 where: short stacking energy: -116.081 Base-Backbone interact. energy: -0.194 local terms energy: -133.333276 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -393.167045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.167045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.811885 (E_RNA) where: Base-Base interactions energy: -270.833 where: short stacking energy: -114.169 Base-Backbone interact. energy: -1.411 local terms energy: -125.568595 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 4.645 (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: 190 Temperature: 0.900000 Total energy: -543.017090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.017090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.552321 (E_RNA) where: Base-Base interactions energy: -379.510 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.005 local terms energy: -169.037129 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -44.341 Dist. restrs. and SS energy: 5.535 (S_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: 190 Temperature: 0.950000 Total energy: -535.054497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.054497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.294337 (E_RNA) where: Base-Base interactions energy: -382.739 where: short stacking energy: -152.134 Base-Backbone interact. energy: -0.770 local terms energy: -156.785175 where: bonds (distance) C4'-P energy: -31.738 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 5.240 (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: 7 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -501.609603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.609603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.545255 (E_RNA) where: Base-Base interactions energy: -341.270 where: short stacking energy: -149.669 Base-Backbone interact. energy: -0.202 local terms energy: -164.072534 where: bonds (distance) C4'-P energy: -32.218 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 3.936 (S_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: -472.530457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.530457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.060108 (E_RNA) where: Base-Base interactions energy: -331.035 where: short stacking energy: -129.662 Base-Backbone interact. energy: -0.645 local terms energy: -147.380542 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -471.814058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.814058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.367155 (E_RNA) where: Base-Base interactions energy: -341.087 where: short stacking energy: -141.905 Base-Backbone interact. energy: -0.425 local terms energy: -134.855097 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -444.901040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.901040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.380757 (E_RNA) where: Base-Base interactions energy: -310.791 where: short stacking energy: -145.125 Base-Backbone interact. energy: -0.046 local terms energy: -140.543793 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 6.480 (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: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -440.133348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.133348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.465331 (E_RNA) where: Base-Base interactions energy: -301.030 where: short stacking energy: -124.769 Base-Backbone interact. energy: -0.251 local terms energy: -146.184574 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 7.332 (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: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -434.239928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.239928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.728227 (E_RNA) where: Base-Base interactions energy: -323.086 where: short stacking energy: -140.971 Base-Backbone interact. energy: -0.101 local terms energy: -114.541737 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 3.488 (S_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: 190 Temperature: 1.300000 Total energy: -422.424942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.424942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.672709 (E_RNA) where: Base-Base interactions energy: -310.486 where: short stacking energy: -133.300 Base-Backbone interact. energy: -0.084 local terms energy: -121.102853 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -14.634 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 9.248 (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: 190 Temperature: 1.350000 Total energy: -377.909785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.909785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.441621 (E_RNA) where: Base-Base interactions energy: -255.634 where: short stacking energy: -113.991 Base-Backbone interact. energy: -1.558 local terms energy: -126.249768 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -26.905 Dist. restrs. and SS energy: 5.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -530.049406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.049406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.923074 (E_RNA) where: Base-Base interactions energy: -369.561 where: short stacking energy: -146.161 Base-Backbone interact. energy: -0.299 local terms energy: -165.063683 where: bonds (distance) C4'-P energy: -33.278 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 4.874 (S_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: 191 Temperature: 0.950000 Total energy: -530.288559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.288559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.905684 (E_RNA) where: Base-Base interactions energy: -372.903 where: short stacking energy: -157.066 Base-Backbone interact. energy: -0.014 local terms energy: -162.988230 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -48.600 Dist. restrs. and SS energy: 5.617 (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: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -523.560800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.560800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.635795 (E_RNA) where: Base-Base interactions energy: -359.229 where: short stacking energy: -156.454 Base-Backbone interact. energy: -0.007 local terms energy: -170.399951 where: bonds (distance) C4'-P energy: -36.116 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 6.075 (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: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -491.872560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.872560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.273999 (E_RNA) where: Base-Base interactions energy: -350.256 where: short stacking energy: -145.999 Base-Backbone interact. energy: -0.011 local terms energy: -147.007620 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -45.450 Dist. restrs. and SS energy: 5.401 (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: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -477.073345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.073345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.632840 (E_RNA) where: Base-Base interactions energy: -330.864 where: short stacking energy: -138.419 Base-Backbone interact. energy: -0.845 local terms energy: -148.923654 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 3.559 (S_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: 191 Temperature: 1.150000 Total energy: -465.834228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.834228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.812863 (E_RNA) where: Base-Base interactions energy: -331.830 where: short stacking energy: -142.137 Base-Backbone interact. energy: -0.162 local terms energy: -139.821139 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 5.979 (S_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: 191 Temperature: 1.200000 Total energy: -442.733508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.733508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.683342 (E_RNA) where: Base-Base interactions energy: -325.208 where: short stacking energy: -130.067 Base-Backbone interact. energy: -1.788 local terms energy: -121.686583 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 5.950 (S_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: 191 Temperature: 1.250000 Total energy: -424.076567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.076567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.696816 (E_RNA) where: Base-Base interactions energy: -292.551 where: short stacking energy: -120.904 Base-Backbone interact. energy: -0.560 local terms energy: -136.585573 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 5.620 (S_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: 191 Temperature: 1.300000 Total energy: -386.349126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.349126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.675381 (E_RNA) where: Base-Base interactions energy: -285.662 where: short stacking energy: -116.604 Base-Backbone interact. energy: 1.956 local terms energy: -106.968705 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 4.326 (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: 191 Temperature: 1.350000 Total energy: -389.652546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.652546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.073342 (E_RNA) where: Base-Base interactions energy: -261.101 where: short stacking energy: -109.966 Base-Backbone interact. energy: -0.858 local terms energy: -130.114078 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: 2.421 (S_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: 192 Temperature: 0.900000 Total energy: -540.154633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.154633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.995521 (E_RNA) where: Base-Base interactions energy: -387.167 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.111 local terms energy: -158.717964 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -45.552 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -518.739696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.739696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.072243 (E_RNA) where: Base-Base interactions energy: -364.617 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.109 local terms energy: -160.346268 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -35.920 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 6.333 (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: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -521.629643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.629643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.887085 (E_RNA) where: Base-Base interactions energy: -372.197 where: short stacking energy: -155.266 Base-Backbone interact. energy: -0.236 local terms energy: -154.453908 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -36.108 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -42.425 Dist. restrs. and SS energy: 5.257 (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: 192 Temperature: 1.050000 Total energy: -510.007090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.007090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.428485 (E_RNA) where: Base-Base interactions energy: -355.894 where: short stacking energy: -149.118 Base-Backbone interact. energy: -0.310 local terms energy: -160.224110 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -34.113 flat angles C4'-P-C4' energy: -35.606 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -43.148 Dist. restrs. and SS energy: 6.421 (S_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: 192 Temperature: 1.100000 Total energy: -486.593771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.593771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.936636 (E_RNA) where: Base-Base interactions energy: -337.513 where: short stacking energy: -145.184 Base-Backbone interact. energy: -1.257 local terms energy: -152.167387 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -44.794 Dist. restrs. and SS energy: 4.343 (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: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -458.928715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.928715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.956328 (E_RNA) where: Base-Base interactions energy: -323.895 where: short stacking energy: -139.026 Base-Backbone interact. energy: -0.032 local terms energy: -143.029264 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 8.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -433.513396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.513396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.377871 (E_RNA) where: Base-Base interactions energy: -302.610 where: short stacking energy: -129.895 Base-Backbone interact. energy: -0.815 local terms energy: -134.953155 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 4.864 (S_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: 192 Temperature: 1.250000 Total energy: -445.923977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.923977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.739810 (E_RNA) where: Base-Base interactions energy: -320.505 where: short stacking energy: -129.226 Base-Backbone interact. energy: -0.707 local terms energy: -129.527604 where: bonds (distance) C4'-P energy: -31.445 bonds (distance) P-C4' energy: -12.590 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -37.347 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: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -371.919202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.919202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.272021 (E_RNA) where: Base-Base interactions energy: -256.631 where: short stacking energy: -108.399 Base-Backbone interact. energy: -1.788 local terms energy: -118.853067 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -28.106 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -376.331499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.331499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.730438 (E_RNA) where: Base-Base interactions energy: -265.124 where: short stacking energy: -108.114 Base-Backbone interact. energy: 0.040 local terms energy: -119.647283 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -23.290 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 8.399 (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: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -542.173856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.173856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.051656 (E_RNA) where: Base-Base interactions energy: -387.975 where: short stacking energy: -157.199 Base-Backbone interact. energy: -0.255 local terms energy: -158.822429 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 4.878 (S_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: -531.071287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.071287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.179117 (E_RNA) where: Base-Base interactions energy: -375.332 where: short stacking energy: -156.650 Base-Backbone interact. energy: -0.328 local terms energy: -160.519195 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -33.689 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -44.301 Dist. restrs. and SS energy: 5.108 (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: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -518.562941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.562941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.308256 (E_RNA) where: Base-Base interactions energy: -371.447 where: short stacking energy: -148.762 Base-Backbone interact. energy: -0.365 local terms energy: -152.496677 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -34.114 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -43.495 Dist. restrs. and SS energy: 5.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -476.743101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.743101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.095679 (E_RNA) where: Base-Base interactions energy: -338.901 where: short stacking energy: -149.543 Base-Backbone interact. energy: -0.658 local terms energy: -143.537357 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 6.353 (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: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -484.388022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.388022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.081801 (E_RNA) where: Base-Base interactions energy: -342.761 where: short stacking energy: -142.328 Base-Backbone interact. energy: -0.124 local terms energy: -147.196381 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 5.694 (S_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: 193 Temperature: 1.150000 Total energy: -450.303991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.303991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.634379 (E_RNA) where: Base-Base interactions energy: -314.521 where: short stacking energy: -126.009 Base-Backbone interact. energy: -0.638 local terms energy: -143.475700 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 8.330 (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: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -436.220621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.220621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.206569 (E_RNA) where: Base-Base interactions energy: -312.959 where: short stacking energy: -132.942 Base-Backbone interact. energy: -0.910 local terms energy: -127.336709 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 4.986 (S_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: 193 Temperature: 1.250000 Total energy: -445.730380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.730380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.259759 (E_RNA) where: Base-Base interactions energy: -317.406 where: short stacking energy: -130.704 Base-Backbone interact. energy: -0.090 local terms energy: -132.763573 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 4.529 (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: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -354.565519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.565519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.859478 (E_RNA) where: Base-Base interactions energy: -240.244 where: short stacking energy: -87.889 Base-Backbone interact. energy: 1.308 local terms energy: -121.923544 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -29.550 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -21.548 Dist. restrs. and SS energy: 6.294 (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: 193 Temperature: 1.350000 Total energy: -358.561640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.561640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.841611 (E_RNA) where: Base-Base interactions energy: -243.579 where: short stacking energy: -103.363 Base-Backbone interact. energy: -0.273 local terms energy: -116.990074 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -27.680 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -542.625750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.625750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.704107 (E_RNA) where: Base-Base interactions energy: -384.056 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.145 local terms energy: -165.503226 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 7.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -529.727632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.727632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.525058 (E_RNA) where: Base-Base interactions energy: -382.199 where: short stacking energy: -153.843 Base-Backbone interact. energy: -0.232 local terms energy: -152.093766 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -510.797222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.797222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.560084 (E_RNA) where: Base-Base interactions energy: -371.822 where: short stacking energy: -148.861 Base-Backbone interact. energy: -0.205 local terms energy: -143.532764 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -49.462 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -498.223160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.223160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.849879 (E_RNA) where: Base-Base interactions energy: -347.867 where: short stacking energy: -159.303 Base-Backbone interact. energy: -0.134 local terms energy: -155.849245 where: bonds (distance) C4'-P energy: -31.032 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -47.407 Dist. restrs. and SS energy: 5.627 (S_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: 194 Temperature: 1.100000 Total energy: -465.207540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.207540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.258732 (E_RNA) where: Base-Base interactions energy: -327.903 where: short stacking energy: -144.430 Base-Backbone interact. energy: -0.359 local terms energy: -143.996351 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 7.051 (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: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -464.837167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.837167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.911748 (E_RNA) where: Base-Base interactions energy: -318.438 where: short stacking energy: -135.499 Base-Backbone interact. energy: 0.160 local terms energy: -150.633020 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -447.146261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.146261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.655733 (E_RNA) where: Base-Base interactions energy: -322.515 where: short stacking energy: -116.900 Base-Backbone interact. energy: -0.375 local terms energy: -128.765257 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -18.076 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 4.509 (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: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -429.058713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.058713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.382216 (E_RNA) where: Base-Base interactions energy: -298.047 where: short stacking energy: -126.981 Base-Backbone interact. energy: -0.194 local terms energy: -136.141376 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 5.324 (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: 194 Temperature: 1.300000 Total energy: -382.861568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.861568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.915317 (E_RNA) where: Base-Base interactions energy: -264.262 where: short stacking energy: -104.839 Base-Backbone interact. energy: -0.281 local terms energy: -121.371900 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -332.781442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.781442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.134316 (E_RNA) where: Base-Base interactions energy: -227.423 where: short stacking energy: -83.106 Base-Backbone interact. energy: -0.170 local terms energy: -109.541615 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -30.564 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -19.048 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -537.562045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.562045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.958400 (E_RNA) where: Base-Base interactions energy: -381.958 where: short stacking energy: -150.898 Base-Backbone interact. energy: -0.390 local terms energy: -160.610303 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -35.318 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 5.396 (S_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: 195 Temperature: 0.950000 Total energy: -534.132655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.132655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.874002 (E_RNA) where: Base-Base interactions energy: -376.787 where: short stacking energy: -161.404 Base-Backbone interact. energy: -0.411 local terms energy: -163.676208 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -43.661 Dist. restrs. and SS energy: 6.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -509.062282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.062282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.012578 (E_RNA) where: Base-Base interactions energy: -360.608 where: short stacking energy: -147.878 Base-Backbone interact. energy: -1.331 local terms energy: -154.073827 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 6.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -507.875840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.875840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.050268 (E_RNA) where: Base-Base interactions energy: -349.760 where: short stacking energy: -144.555 Base-Backbone interact. energy: -0.587 local terms energy: -161.703025 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -41.787 Dist. restrs. and SS energy: 4.174 (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: 195 Temperature: 1.100000 Total energy: -493.905543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.905543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.175645 (E_RNA) where: Base-Base interactions energy: -346.135 where: short stacking energy: -154.338 Base-Backbone interact. energy: -0.020 local terms energy: -153.021310 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -442.881790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.881790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.976698 (E_RNA) where: Base-Base interactions energy: -311.765 where: short stacking energy: -131.060 Base-Backbone interact. energy: 0.229 local terms energy: -133.441111 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -459.919276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.919276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.489773 (E_RNA) where: Base-Base interactions energy: -321.640 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.007 local terms energy: -144.842552 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 6.570 (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: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -451.585192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.585192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.778925 (E_RNA) where: Base-Base interactions energy: -316.914 where: short stacking energy: -136.820 Base-Backbone interact. energy: -0.458 local terms energy: -144.406756 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 10.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -409.023439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.023439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.132595 (E_RNA) where: Base-Base interactions energy: -306.193 where: short stacking energy: -124.078 Base-Backbone interact. energy: -0.324 local terms energy: -109.615752 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 7.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -341.960471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.960471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.843335 (E_RNA) where: Base-Base interactions energy: -240.819 where: short stacking energy: -107.029 Base-Backbone interact. energy: -0.681 local terms energy: -106.342792 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -12.011 Dist. restrs. and SS energy: 5.883 (S_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: 196 Temperature: 0.900000 Total energy: -539.265481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.265481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.241585 (E_RNA) where: Base-Base interactions energy: -386.575 where: short stacking energy: -153.744 Base-Backbone interact. energy: -0.882 local terms energy: -156.784197 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 4.976 (S_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: -524.157961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.157961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.047643 (E_RNA) where: Base-Base interactions energy: -371.684 where: short stacking energy: -146.264 Base-Backbone interact. energy: 0.376 local terms energy: -156.739715 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -43.207 Dist. restrs. and SS energy: 3.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -517.349377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.349377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.393429 (E_RNA) where: Base-Base interactions energy: -365.275 where: short stacking energy: -147.425 Base-Backbone interact. energy: -0.922 local terms energy: -156.195742 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -25.288 tors. eta vs tors. theta energy: -43.095 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -489.566966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.566966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.066238 (E_RNA) where: Base-Base interactions energy: -331.898 where: short stacking energy: -143.444 Base-Backbone interact. energy: 1.148 local terms energy: -164.316196 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -42.541 Dist. restrs. and SS energy: 5.499 (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: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -496.184744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.184744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.732027 (E_RNA) where: Base-Base interactions energy: -340.669 where: short stacking energy: -124.583 Base-Backbone interact. energy: -0.436 local terms energy: -158.626619 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 3.547 (S_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: -465.386686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.386686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.789734 (E_RNA) where: Base-Base interactions energy: -330.630 where: short stacking energy: -152.094 Base-Backbone interact. energy: -0.246 local terms energy: -140.914538 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 6.403 (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: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -457.563187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.563187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.523292 (E_RNA) where: Base-Base interactions energy: -327.537 where: short stacking energy: -135.761 Base-Backbone interact. energy: -0.210 local terms energy: -138.775780 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 8.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -442.273367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.273367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.022356 (E_RNA) where: Base-Base interactions energy: -305.330 where: short stacking energy: -128.635 Base-Backbone interact. energy: -0.270 local terms energy: -142.422361 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -419.608532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.608532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.258062 (E_RNA) where: Base-Base interactions energy: -296.147 where: short stacking energy: -115.492 Base-Backbone interact. energy: -0.282 local terms energy: -128.829839 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 5.650 (S_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: 196 Temperature: 1.350000 Total energy: -347.966466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.966466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.673774 (E_RNA) where: Base-Base interactions energy: -236.963 where: short stacking energy: -98.797 Base-Backbone interact. energy: 0.133 local terms energy: -112.844272 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -22.749 Dist. restrs. and SS energy: 1.707 (S_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: 197 Temperature: 0.900000 Total energy: -536.666901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.666901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.576889 (E_RNA) where: Base-Base interactions energy: -379.949 where: short stacking energy: -151.331 Base-Backbone interact. energy: 0.242 local terms energy: -161.870462 where: bonds (distance) C4'-P energy: -32.313 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 4.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -531.718370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.718370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.105438 (E_RNA) where: Base-Base interactions energy: -376.891 where: short stacking energy: -165.167 Base-Backbone interact. energy: -0.863 local terms energy: -159.351646 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 5.387 (S_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: -517.892903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.892903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.023245 (E_RNA) where: Base-Base interactions energy: -376.514 where: short stacking energy: -144.037 Base-Backbone interact. energy: -0.216 local terms energy: -148.293985 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -41.794 Dist. restrs. and SS energy: 7.130 (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: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -486.105972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.105972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.524656 (E_RNA) where: Base-Base interactions energy: -342.993 where: short stacking energy: -147.979 Base-Backbone interact. energy: -0.039 local terms energy: -147.492158 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 4.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -488.968365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.968365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.686462 (E_RNA) where: Base-Base interactions energy: -338.479 where: short stacking energy: -155.415 Base-Backbone interact. energy: -1.113 local terms energy: -154.094402 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -464.683517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.683517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.475489 (E_RNA) where: Base-Base interactions energy: -334.251 where: short stacking energy: -141.985 Base-Backbone interact. energy: -0.755 local terms energy: -137.469054 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 7.792 (S_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: 197 Temperature: 1.200000 Total energy: -456.852564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.852564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.424882 (E_RNA) where: Base-Base interactions energy: -339.895 where: short stacking energy: -130.131 Base-Backbone interact. energy: 1.692 local terms energy: -125.221438 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -39.854 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -399.707523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.707523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.371954 (E_RNA) where: Base-Base interactions energy: -288.137 where: short stacking energy: -125.299 Base-Backbone interact. energy: -0.865 local terms energy: -112.370397 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -419.016871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.016871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.359989 (E_RNA) where: Base-Base interactions energy: -308.938 where: short stacking energy: -131.596 Base-Backbone interact. energy: 0.063 local terms energy: -115.485600 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -38.515 Dist. restrs. and SS energy: 5.343 (S_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: 197 Temperature: 1.350000 Total energy: -355.791112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.791112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.672664 (E_RNA) where: Base-Base interactions energy: -244.158 where: short stacking energy: -109.399 Base-Backbone interact. energy: 1.522 local terms energy: -116.036369 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -29.444 Dist. restrs. and SS energy: 2.882 (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: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -541.359496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.359496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.875066 (E_RNA) where: Base-Base interactions energy: -381.498 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.006 local terms energy: -165.370692 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 5.516 (S_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: 198 Temperature: 0.950000 Total energy: -543.991898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.991898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.739271 (E_RNA) where: Base-Base interactions energy: -390.528 where: short stacking energy: -153.464 Base-Backbone interact. energy: -0.129 local terms energy: -159.082471 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -35.638 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 5.747 (S_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: -516.887195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.887195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.693874 (E_RNA) where: Base-Base interactions energy: -377.799 where: short stacking energy: -149.741 Base-Backbone interact. energy: -1.111 local terms energy: -143.783922 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 5.807 (S_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: 198 Temperature: 1.050000 Total energy: -516.069592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.069592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.547021 (E_RNA) where: Base-Base interactions energy: -367.463 where: short stacking energy: -156.628 Base-Backbone interact. energy: -0.640 local terms energy: -153.444427 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -47.206 Dist. restrs. and SS energy: 5.477 (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: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -487.753816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.753816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.486380 (E_RNA) where: Base-Base interactions energy: -348.593 where: short stacking energy: -154.547 Base-Backbone interact. energy: -0.009 local terms energy: -145.884254 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -44.252 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -481.386263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.386263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.539934 (E_RNA) where: Base-Base interactions energy: -327.765 where: short stacking energy: -142.394 Base-Backbone interact. energy: -0.053 local terms energy: -161.722104 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -46.794 Dist. restrs. and SS energy: 8.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -464.961123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.961123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.372157 (E_RNA) where: Base-Base interactions energy: -335.576 where: short stacking energy: -143.879 Base-Backbone interact. energy: -0.272 local terms energy: -135.523570 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 6.411 (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: 5 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -419.832513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.832513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.264507 (E_RNA) where: Base-Base interactions energy: -291.350 where: short stacking energy: -127.110 Base-Backbone interact. energy: 5.829 local terms energy: -136.743203 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 2.432 (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: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -366.810660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.810660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.334265 (E_RNA) where: Base-Base interactions energy: -259.342 where: short stacking energy: -112.064 Base-Backbone interact. energy: 0.293 local terms energy: -110.285293 where: bonds (distance) C4'-P energy: -19.313 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -26.421 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -389.542205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.542205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.861734 (E_RNA) where: Base-Base interactions energy: -275.198 where: short stacking energy: -118.225 Base-Backbone interact. energy: -0.115 local terms energy: -116.548801 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -29.348 Dist. restrs. and SS energy: 2.320 (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: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -536.301926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.301926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.974263 (E_RNA) where: Base-Base interactions energy: -380.610 where: short stacking energy: -157.708 Base-Backbone interact. energy: -0.058 local terms energy: -162.306552 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -50.035 Dist. restrs. and SS energy: 6.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -535.198108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.198108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.282985 (E_RNA) where: Base-Base interactions energy: -381.124 where: short stacking energy: -158.780 Base-Backbone interact. energy: -0.656 local terms energy: -159.502972 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -499.724430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.724430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.262548 (E_RNA) where: Base-Base interactions energy: -368.195 where: short stacking energy: -141.419 Base-Backbone interact. energy: -0.371 local terms energy: -136.696545 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -41.659 Dist. restrs. and SS energy: 5.538 (S_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: 199 Temperature: 1.050000 Total energy: -510.829416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.829416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.150103 (E_RNA) where: Base-Base interactions energy: -374.049 where: short stacking energy: -153.292 Base-Backbone interact. energy: -0.061 local terms energy: -144.040195 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -31.290 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -41.170 Dist. restrs. and SS energy: 7.321 (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: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -492.258474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.258474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.236890 (E_RNA) where: Base-Base interactions energy: -344.925 where: short stacking energy: -152.651 Base-Backbone interact. energy: -0.074 local terms energy: -153.237346 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 5.978 (S_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: 199 Temperature: 1.150000 Total energy: -467.523288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.523288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.852763 (E_RNA) where: Base-Base interactions energy: -325.471 where: short stacking energy: -140.240 Base-Backbone interact. energy: -0.104 local terms energy: -148.277532 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -40.320 Dist. restrs. and SS energy: 6.329 (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: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -464.334105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.334105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.850936 (E_RNA) where: Base-Base interactions energy: -326.145 where: short stacking energy: -144.649 Base-Backbone interact. energy: -0.244 local terms energy: -144.461649 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 6.517 (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: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -402.825586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.825586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.258702 (E_RNA) where: Base-Base interactions energy: -282.550 where: short stacking energy: -133.443 Base-Backbone interact. energy: 0.351 local terms energy: -125.059755 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 4.433 (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: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -356.611497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.611497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.468970 (E_RNA) where: Base-Base interactions energy: -252.690 where: short stacking energy: -92.529 Base-Backbone interact. energy: -1.177 local terms energy: -110.602031 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -16.721 Dist. restrs. and SS energy: 7.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -408.851966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.851966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.255289 (E_RNA) where: Base-Base interactions energy: -292.130 where: short stacking energy: -133.510 Base-Backbone interact. energy: -1.116 local terms energy: -118.008826 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -9.493 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 2.403 (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: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -539.728558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.728558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.295346 (E_RNA) where: Base-Base interactions energy: -386.988 where: short stacking energy: -157.813 Base-Backbone interact. energy: -0.221 local terms energy: -158.085926 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -47.379 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -523.850385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.850385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.619206 (E_RNA) where: Base-Base interactions energy: -379.394 where: short stacking energy: -156.747 Base-Backbone interact. energy: -0.296 local terms energy: -150.929270 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -522.540942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.540942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.922189 (E_RNA) where: Base-Base interactions energy: -364.931 where: short stacking energy: -149.618 Base-Backbone interact. energy: -0.731 local terms energy: -163.259620 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -35.939 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -41.182 Dist. restrs. and SS energy: 6.381 (S_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: 200 Temperature: 1.050000 Total energy: -514.448209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.448209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.476493 (E_RNA) where: Base-Base interactions energy: -361.053 where: short stacking energy: -148.896 Base-Backbone interact. energy: -0.984 local terms energy: -158.439130 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 6.028 (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: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -488.253886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.253886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.486738 (E_RNA) where: Base-Base interactions energy: -337.718 where: short stacking energy: -147.147 Base-Backbone interact. energy: -0.651 local terms energy: -155.118108 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 5.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -451.314030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.314030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.381960 (E_RNA) where: Base-Base interactions energy: -313.271 where: short stacking energy: -124.333 Base-Backbone interact. energy: -1.321 local terms energy: -140.789720 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -36.249 Dist. restrs. and SS energy: 4.068 (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: 2 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -472.312984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.312984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.091674 (E_RNA) where: Base-Base interactions energy: -333.890 where: short stacking energy: -138.523 Base-Backbone interact. energy: -0.111 local terms energy: -146.091262 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 7.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -417.628197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.628197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.838890 (E_RNA) where: Base-Base interactions energy: -290.244 where: short stacking energy: -113.019 Base-Backbone interact. energy: 2.806 local terms energy: -136.400904 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -33.393 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -28.660 Dist. restrs. and SS energy: 6.211 (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: 200 Temperature: 1.300000 Total energy: -420.625666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.625666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.152697 (E_RNA) where: Base-Base interactions energy: -295.965 where: short stacking energy: -117.799 Base-Backbone interact. energy: -1.530 local terms energy: -124.657874 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 1.527 (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: 10 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -373.754082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.754082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.684475 (E_RNA) where: Base-Base interactions energy: -264.449 where: short stacking energy: -99.122 Base-Backbone interact. energy: -0.645 local terms energy: -115.590487 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 6.930 (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: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -540.965862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.965862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.883761 (E_RNA) where: Base-Base interactions energy: -380.937 where: short stacking energy: -152.198 Base-Backbone interact. energy: -0.675 local terms energy: -164.271313 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -527.163530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.163530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.695623 (E_RNA) where: Base-Base interactions energy: -362.092 where: short stacking energy: -151.398 Base-Backbone interact. energy: -0.373 local terms energy: -171.231196 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -41.380 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -534.736305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.736305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.676672 (E_RNA) where: Base-Base interactions energy: -381.772 where: short stacking energy: -151.457 Base-Backbone interact. energy: -0.936 local terms energy: -155.969177 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 3.940 (S_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: 201 Temperature: 1.050000 Total energy: -498.173673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.173673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.960362 (E_RNA) where: Base-Base interactions energy: -350.288 where: short stacking energy: -158.047 Base-Backbone interact. energy: -0.202 local terms energy: -152.469794 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -43.395 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -470.838975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.838975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.652904 (E_RNA) where: Base-Base interactions energy: -319.051 where: short stacking energy: -132.059 Base-Backbone interact. energy: -0.627 local terms energy: -154.975279 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -40.039 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -469.543237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.543237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.235476 (E_RNA) where: Base-Base interactions energy: -331.455 where: short stacking energy: -140.390 Base-Backbone interact. energy: 2.717 local terms energy: -145.497579 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 4.692 (S_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: 201 Temperature: 1.200000 Total energy: -442.447988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.447988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.062975 (E_RNA) where: Base-Base interactions energy: -302.201 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.174 local terms energy: -149.687669 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 9.615 (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: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -440.110795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.110795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.976910 (E_RNA) where: Base-Base interactions energy: -308.330 where: short stacking energy: -111.826 Base-Backbone interact. energy: -0.141 local terms energy: -136.506371 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -27.099 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 4.866 (S_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: 201 Temperature: 1.300000 Total energy: -425.090588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.090588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.787558 (E_RNA) where: Base-Base interactions energy: -300.202 where: short stacking energy: -128.768 Base-Backbone interact. energy: -0.622 local terms energy: -130.964142 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 6.697 (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: 201 Temperature: 1.350000 Total energy: -371.314923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.314923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.628620 (E_RNA) where: Base-Base interactions energy: -252.026 where: short stacking energy: -97.437 Base-Backbone interact. energy: -0.549 local terms energy: -122.053872 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -29.737 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -545.471232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.471232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.611884 (E_RNA) where: Base-Base interactions energy: -385.064 where: short stacking energy: -161.906 Base-Backbone interact. energy: -0.248 local terms energy: -167.300494 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -35.634 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 7.141 (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: 1 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -531.335236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.335236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.100247 (E_RNA) where: Base-Base interactions energy: -381.554 where: short stacking energy: -157.709 Base-Backbone interact. energy: -0.196 local terms energy: -156.350806 where: bonds (distance) C4'-P energy: -32.201 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -44.805 Dist. restrs. and SS energy: 6.765 (S_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: 202 Temperature: 1.000000 Total energy: -516.959885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.959885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.802045 (E_RNA) where: Base-Base interactions energy: -374.446 where: short stacking energy: -147.136 Base-Backbone interact. energy: -0.178 local terms energy: -149.177552 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -41.336 Dist. restrs. and SS energy: 6.842 (S_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: 202 Temperature: 1.050000 Total energy: -516.320398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.320398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.261517 (E_RNA) where: Base-Base interactions energy: -379.490 where: short stacking energy: -152.536 Base-Backbone interact. energy: -0.877 local terms energy: -143.893801 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -23.631 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -41.453 Dist. restrs. and SS energy: 7.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -483.393645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.393645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.332746 (E_RNA) where: Base-Base interactions energy: -350.743 where: short stacking energy: -132.814 Base-Backbone interact. energy: -1.646 local terms energy: -136.944166 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -38.824 Dist. restrs. and SS energy: 5.939 (S_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: -459.000236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.000236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.658900 (E_RNA) where: Base-Base interactions energy: -327.262 where: short stacking energy: -142.992 Base-Backbone interact. energy: -0.045 local terms energy: -139.351637 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 7.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -450.324659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.324659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.191500 (E_RNA) where: Base-Base interactions energy: -318.169 where: short stacking energy: -137.149 Base-Backbone interact. energy: -0.512 local terms energy: -138.510616 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -40.971 Dist. restrs. and SS energy: 6.867 (S_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: 202 Temperature: 1.250000 Total energy: -438.218617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.218617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.942527 (E_RNA) where: Base-Base interactions energy: -308.518 where: short stacking energy: -119.178 Base-Backbone interact. energy: -0.373 local terms energy: -133.051836 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 3.724 (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: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -450.708395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.708395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.715367 (E_RNA) where: Base-Base interactions energy: -321.760 where: short stacking energy: -130.364 Base-Backbone interact. energy: -0.021 local terms energy: -134.934253 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -18.827 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -376.569444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.569444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.831087 (E_RNA) where: Base-Base interactions energy: -265.744 where: short stacking energy: -100.299 Base-Backbone interact. energy: -0.457 local terms energy: -112.630787 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -25.067 Dist. restrs. and SS energy: 2.262 (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: 203 Temperature: 0.900000 Total energy: -560.150310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.150310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.272517 (E_RNA) where: Base-Base interactions energy: -396.728 where: short stacking energy: -162.201 Base-Backbone interact. energy: -0.881 local terms energy: -167.664045 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -45.489 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -537.048135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.048135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.480346 (E_RNA) where: Base-Base interactions energy: -374.861 where: short stacking energy: -162.827 Base-Backbone interact. energy: -0.630 local terms energy: -167.989405 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -51.587 Dist. restrs. and SS energy: 6.432 (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: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -525.407773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.407773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.073785 (E_RNA) where: Base-Base interactions energy: -384.357 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.135 local terms energy: -146.581423 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -44.074 Dist. restrs. and SS energy: 5.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -513.316254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.316254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.293830 (E_RNA) where: Base-Base interactions energy: -361.590 where: short stacking energy: -151.770 Base-Backbone interact. energy: -0.755 local terms energy: -155.948265 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. 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: -466.630531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.630531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.228948 (E_RNA) where: Base-Base interactions energy: -328.162 where: short stacking energy: -136.780 Base-Backbone interact. energy: -0.382 local terms energy: -143.684558 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 5.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -425.693455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.693455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.237719 (E_RNA) where: Base-Base interactions energy: -295.863 where: short stacking energy: -114.076 Base-Backbone interact. energy: -0.521 local terms energy: -130.853862 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 1.544 (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: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -454.432200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.432200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.420834 (E_RNA) where: Base-Base interactions energy: -322.091 where: short stacking energy: -136.827 Base-Backbone interact. energy: -0.240 local terms energy: -137.090298 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 4.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -433.883155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.883155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.782158 (E_RNA) where: Base-Base interactions energy: -305.790 where: short stacking energy: -128.897 Base-Backbone interact. energy: -0.282 local terms energy: -133.710440 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -40.429 Dist. restrs. and SS energy: 5.899 (S_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: 203 Temperature: 1.300000 Total energy: -433.165180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.165180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.456570 (E_RNA) where: Base-Base interactions energy: -295.499 where: short stacking energy: -120.795 Base-Backbone interact. energy: -0.974 local terms energy: -140.983950 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -33.475 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -378.454118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.454118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.962959 (E_RNA) where: Base-Base interactions energy: -273.516 where: short stacking energy: -110.901 Base-Backbone interact. energy: 0.539 local terms energy: -113.985805 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: 8.509 (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: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -548.492201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.492201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.817556 (E_RNA) where: Base-Base interactions energy: -387.207 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.390 local terms energy: -166.221184 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -34.071 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 5.325 (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: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -533.363221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.363221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.131369 (E_RNA) where: Base-Base interactions energy: -373.602 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.155 local terms energy: -163.374377 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -45.898 Dist. restrs. and SS energy: 3.768 (S_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: 204 Temperature: 1.000000 Total energy: -523.184341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.184341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.908277 (E_RNA) where: Base-Base interactions energy: -376.739 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.561 local terms energy: -151.607658 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -43.213 Dist. restrs. and SS energy: 5.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -522.730233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.730233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.071544 (E_RNA) where: Base-Base interactions energy: -371.654 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.299 local terms energy: -155.118943 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -440.849061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.849061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.042141 (E_RNA) where: Base-Base interactions energy: -314.790 where: short stacking energy: -132.034 Base-Backbone interact. energy: -1.594 local terms energy: -132.658288 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 8.193 (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: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -461.313514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.313514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.741021 (E_RNA) where: Base-Base interactions energy: -313.442 where: short stacking energy: -136.805 Base-Backbone interact. energy: -0.148 local terms energy: -154.151450 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -42.276 Dist. restrs. and SS energy: 6.428 (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: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -440.497369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.497369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.363580 (E_RNA) where: Base-Base interactions energy: -313.847 where: short stacking energy: -129.023 Base-Backbone interact. energy: 0.243 local terms energy: -134.760025 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 7.866 (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: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -416.595869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.595869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.825088 (E_RNA) where: Base-Base interactions energy: -286.431 where: short stacking energy: -118.633 Base-Backbone interact. energy: -0.159 local terms energy: -134.235045 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -32.341 Dist. restrs. and SS energy: 4.229 (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: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -407.027325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.027325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.711926 (E_RNA) where: Base-Base interactions energy: -290.867 where: short stacking energy: -122.254 Base-Backbone interact. energy: 1.312 local terms energy: -119.157000 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 1.685 (S_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: 204 Temperature: 1.350000 Total energy: -409.645357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.645357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.405030 (E_RNA) where: Base-Base interactions energy: -280.787 where: short stacking energy: -123.334 Base-Backbone interact. energy: 0.585 local terms energy: -131.203202 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -542.835183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.835183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.785024 (E_RNA) where: Base-Base interactions energy: -383.153 where: short stacking energy: -156.709 Base-Backbone interact. energy: -1.149 local terms energy: -163.482569 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -530.979079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.979079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.347525 (E_RNA) where: Base-Base interactions energy: -380.393 where: short stacking energy: -157.973 Base-Backbone interact. energy: -0.521 local terms energy: -155.432964 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -46.782 Dist. restrs. and SS energy: 5.368 (S_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: 205 Temperature: 1.000000 Total energy: -528.716120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.716120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.561306 (E_RNA) where: Base-Base interactions energy: -378.604 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.372 local terms energy: -157.584887 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 7.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -467.844812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.844812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.252494 (E_RNA) where: Base-Base interactions energy: -328.011 where: short stacking energy: -134.904 Base-Backbone interact. energy: -0.394 local terms energy: -145.847664 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -39.363 Dist. restrs. and SS energy: 6.408 (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: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -492.877389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.877389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.116630 (E_RNA) where: Base-Base interactions energy: -355.800 where: short stacking energy: -146.597 Base-Backbone interact. energy: -0.110 local terms energy: -144.206386 where: bonds (distance) C4'-P energy: -30.567 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -42.122 Dist. restrs. and SS energy: 7.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -453.866387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.866387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.699538 (E_RNA) where: Base-Base interactions energy: -317.292 where: short stacking energy: -144.391 Base-Backbone interact. energy: -0.307 local terms energy: -143.100418 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -44.883 Dist. restrs. and SS energy: 6.833 (S_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: -459.022963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.022963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.058821 (E_RNA) where: Base-Base interactions energy: -329.202 where: short stacking energy: -133.249 Base-Backbone interact. energy: -1.716 local terms energy: -133.140754 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 5.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -406.650858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.650858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.376651 (E_RNA) where: Base-Base interactions energy: -285.420 where: short stacking energy: -116.796 Base-Backbone interact. energy: 0.581 local terms energy: -128.537372 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 6.726 (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: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -408.179622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.179622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.053288 (E_RNA) where: Base-Base interactions energy: -273.500 where: short stacking energy: -119.346 Base-Backbone interact. energy: -1.046 local terms energy: -135.506731 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -33.367 Dist. restrs. and SS energy: 1.874 (S_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: 205 Temperature: 1.350000 Total energy: -412.428700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.428700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.681431 (E_RNA) where: Base-Base interactions energy: -303.249 where: short stacking energy: -118.125 Base-Backbone interact. energy: -0.206 local terms energy: -119.226089 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 10.253 (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: 206 Temperature: 0.900000 Total energy: -535.437894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.437894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.001026 (E_RNA) where: Base-Base interactions energy: -376.612 where: short stacking energy: -150.801 Base-Backbone interact. energy: -0.991 local terms energy: -164.397519 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -36.403 flat angles C4'-P-C4' energy: -35.954 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -43.454 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -534.155663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.155663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.007972 (E_RNA) where: Base-Base interactions energy: -392.521 where: short stacking energy: -152.620 Base-Backbone interact. energy: -1.742 local terms energy: -144.745118 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 4.852 (S_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: 206 Temperature: 1.000000 Total energy: -527.571229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.571229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.999882 (E_RNA) where: Base-Base interactions energy: -368.437 where: short stacking energy: -137.270 Base-Backbone interact. energy: -0.738 local terms energy: -161.824182 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -41.904 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -490.468965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.468965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.655574 (E_RNA) where: Base-Base interactions energy: -347.207 where: short stacking energy: -155.695 Base-Backbone interact. energy: 0.482 local terms energy: -150.929837 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -47.027 Dist. restrs. and SS energy: 7.187 (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: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -470.892737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.892737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.373943 (E_RNA) where: Base-Base interactions energy: -330.556 where: short stacking energy: -134.497 Base-Backbone interact. energy: -0.502 local terms energy: -143.315591 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -464.798871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.798871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.646427 (E_RNA) where: Base-Base interactions energy: -324.562 where: short stacking energy: -142.702 Base-Backbone interact. energy: -0.437 local terms energy: -144.647457 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -460.392174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.392174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.393123 (E_RNA) where: Base-Base interactions energy: -327.116 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.161 local terms energy: -138.115677 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -416.381178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.381178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.936856 (E_RNA) where: Base-Base interactions energy: -295.422 where: short stacking energy: -122.687 Base-Backbone interact. energy: -0.445 local terms energy: -122.069450 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 1.556 (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: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -390.417966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.417966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.589750 (E_RNA) where: Base-Base interactions energy: -271.775 where: short stacking energy: -106.507 Base-Backbone interact. energy: -0.400 local terms energy: -119.414393 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -29.669 Dist. restrs. and SS energy: 1.172 (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: 206 Temperature: 1.350000 Total energy: -401.144016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.144016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.766279 (E_RNA) where: Base-Base interactions energy: -273.248 where: short stacking energy: -111.671 Base-Backbone interact. energy: -0.254 local terms energy: -134.264152 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -28.724 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -548.621169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.621169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.926351 (E_RNA) where: Base-Base interactions energy: -395.583 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.697 local terms energy: -157.646452 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 5.305 (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: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -524.641646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.641646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.600772 (E_RNA) where: Base-Base interactions energy: -377.086 where: short stacking energy: -155.730 Base-Backbone interact. energy: -1.449 local terms energy: -153.065547 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -17.536 tors. eta vs tors. theta energy: -46.102 Dist. restrs. and SS energy: 6.959 (S_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: 207 Temperature: 1.000000 Total energy: -527.934603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.934603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.200110 (E_RNA) where: Base-Base interactions energy: -379.756 where: short stacking energy: -150.460 Base-Backbone interact. energy: -1.001 local terms energy: -152.442327 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -41.898 Dist. restrs. and SS energy: 5.266 (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: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -481.029708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.029708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.944923 (E_RNA) where: Base-Base interactions energy: -332.712 where: short stacking energy: -142.060 Base-Backbone interact. energy: 0.983 local terms energy: -153.216418 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -493.136172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.136172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.754345 (E_RNA) where: Base-Base interactions energy: -354.315 where: short stacking energy: -146.058 Base-Backbone interact. energy: -0.776 local terms energy: -142.663229 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: 4.618 (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: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -466.719520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.719520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.187366 (E_RNA) where: Base-Base interactions energy: -322.692 where: short stacking energy: -147.127 Base-Backbone interact. energy: -0.629 local terms energy: -147.865616 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -33.096 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -449.004136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.004136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.326462 (E_RNA) where: Base-Base interactions energy: -311.110 where: short stacking energy: -146.001 Base-Backbone interact. energy: -1.586 local terms energy: -139.630640 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -34.467 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -418.798515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.798515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.997160 (E_RNA) where: Base-Base interactions energy: -298.815 where: short stacking energy: -124.550 Base-Backbone interact. energy: -0.120 local terms energy: -122.062337 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 2.199 (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: 207 Temperature: 1.300000 Total energy: -389.550127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.550127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.245177 (E_RNA) where: Base-Base interactions energy: -266.448 where: short stacking energy: -106.296 Base-Backbone interact. energy: -0.378 local terms energy: -128.419373 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 5.695 (S_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: -361.417470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.417470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.645704 (E_RNA) where: Base-Base interactions energy: -265.490 where: short stacking energy: -107.028 Base-Backbone interact. energy: 0.362 local terms energy: -97.518222 where: bonds (distance) C4'-P energy: -9.094 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -18.552 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -533.568133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.568133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.450578 (E_RNA) where: Base-Base interactions energy: -381.517 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.237 local terms energy: -157.696669 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -45.374 Dist. restrs. and SS energy: 5.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -537.939571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.939571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.229100 (E_RNA) where: Base-Base interactions energy: -383.220 where: short stacking energy: -163.493 Base-Backbone interact. energy: -1.114 local terms energy: -161.895165 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 8.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -484.604875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.604875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.255728 (E_RNA) where: Base-Base interactions energy: -329.090 where: short stacking energy: -145.808 Base-Backbone interact. energy: -0.173 local terms energy: -161.992748 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -28.305 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: 6.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -526.617678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.617678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.002504 (E_RNA) where: Base-Base interactions energy: -381.694 where: short stacking energy: -151.799 Base-Backbone interact. energy: -1.105 local terms energy: -150.203784 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -45.147 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -477.819340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.819340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.750840 (E_RNA) where: Base-Base interactions energy: -339.690 where: short stacking energy: -147.626 Base-Backbone interact. energy: -1.339 local terms energy: -140.721592 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 3.932 (S_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: 208 Temperature: 1.150000 Total energy: -467.682138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.682138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.666747 (E_RNA) where: Base-Base interactions energy: -314.919 where: short stacking energy: -133.211 Base-Backbone interact. energy: -1.016 local terms energy: -156.731471 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -33.480 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -453.613356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.613356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.250080 (E_RNA) where: Base-Base interactions energy: -320.298 where: short stacking energy: -131.497 Base-Backbone interact. energy: 0.197 local terms energy: -139.149461 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. 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: -452.745020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.745020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.656255 (E_RNA) where: Base-Base interactions energy: -320.348 where: short stacking energy: -134.444 Base-Backbone interact. energy: -0.041 local terms energy: -141.266617 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 8.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -394.706189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.706189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.796810 (E_RNA) where: Base-Base interactions energy: -275.014 where: short stacking energy: -113.088 Base-Backbone interact. energy: -0.993 local terms energy: -120.789749 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -29.787 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -383.110512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.110512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.442290 (E_RNA) where: Base-Base interactions energy: -268.081 where: short stacking energy: -112.846 Base-Backbone interact. energy: -0.313 local terms energy: -117.047932 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -30.279 Dist. restrs. and SS energy: 2.332 (S_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: 209 Temperature: 0.900000 Total energy: -542.852054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.852054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.326894 (E_RNA) where: Base-Base interactions energy: -382.231 where: short stacking energy: -152.148 Base-Backbone interact. energy: -0.379 local terms energy: -167.716534 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 7.475 (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: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -530.595116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.595116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.532928 (E_RNA) where: Base-Base interactions energy: -381.806 where: short stacking energy: -150.937 Base-Backbone interact. energy: -0.102 local terms energy: -155.625085 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -42.083 Dist. restrs. and SS energy: 6.938 (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: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -483.499817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.499817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.698986 (E_RNA) where: Base-Base interactions energy: -342.423 where: short stacking energy: -141.748 Base-Backbone interact. energy: -0.613 local terms energy: -145.663493 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -500.290821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.290821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.648469 (E_RNA) where: Base-Base interactions energy: -351.746 where: short stacking energy: -154.123 Base-Backbone interact. energy: -0.069 local terms energy: -153.833210 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -46.437 Dist. restrs. and SS energy: 5.358 (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: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -508.083675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.083675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.416223 (E_RNA) where: Base-Base interactions energy: -367.032 where: short stacking energy: -155.205 Base-Backbone interact. energy: -0.129 local terms energy: -146.254714 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -34.521 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -44.386 Dist. restrs. and SS energy: 5.333 (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: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -484.130261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.130261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.794347 (E_RNA) where: Base-Base interactions energy: -351.804 where: short stacking energy: -158.414 Base-Backbone interact. energy: -0.495 local terms energy: -138.494838 where: bonds (distance) C4'-P energy: -24.489 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 6.664 (S_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: 209 Temperature: 1.200000 Total energy: -461.034641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.034641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.003398 (E_RNA) where: Base-Base interactions energy: -337.361 where: short stacking energy: -143.325 Base-Backbone interact. energy: 0.419 local terms energy: -131.061257 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. 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: -408.536990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.536990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.704102 (E_RNA) where: Base-Base interactions energy: -292.842 where: short stacking energy: -105.315 Base-Backbone interact. energy: -0.055 local terms energy: -117.806814 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -338.934153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.934153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.724479 (E_RNA) where: Base-Base interactions energy: -215.750 where: short stacking energy: -95.278 Base-Backbone interact. energy: -1.243 local terms energy: -124.732237 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -17.030 Dist. restrs. and SS energy: 2.790 (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: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -379.048157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.048157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.450101 (E_RNA) where: Base-Base interactions energy: -278.166 where: short stacking energy: -107.568 Base-Backbone interact. energy: -0.435 local terms energy: -101.848831 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -536.471294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.471294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.540020 (E_RNA) where: Base-Base interactions energy: -371.389 where: short stacking energy: -155.261 Base-Backbone interact. energy: -0.974 local terms energy: -170.177391 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 6.069 (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: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -535.514349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.514349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.446520 (E_RNA) where: Base-Base interactions energy: -380.538 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.725 local terms energy: -161.183487 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: 6.932 (S_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: -513.085826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.085826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.971271 (E_RNA) where: Base-Base interactions energy: -358.422 where: short stacking energy: -160.050 Base-Backbone interact. energy: -1.319 local terms energy: -160.230103 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -44.747 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -495.376768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.376768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.537527 (E_RNA) where: Base-Base interactions energy: -342.903 where: short stacking energy: -155.745 Base-Backbone interact. energy: -0.420 local terms energy: -159.215170 where: bonds (distance) C4'-P energy: -35.198 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -44.198 Dist. restrs. and SS energy: 7.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -506.166859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.166859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.256391 (E_RNA) where: Base-Base interactions energy: -350.318 where: short stacking energy: -146.060 Base-Backbone interact. energy: -0.101 local terms energy: -161.837081 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -27.950 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 6.090 (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: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -473.574936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.574936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.659685 (E_RNA) where: Base-Base interactions energy: -326.109 where: short stacking energy: -137.555 Base-Backbone interact. energy: -0.184 local terms energy: -154.366218 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -43.251 Dist. restrs. and SS energy: 7.085 (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: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -449.342963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.342963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.114615 (E_RNA) where: Base-Base interactions energy: -321.731 where: short stacking energy: -133.298 Base-Backbone interact. energy: 0.259 local terms energy: -135.641907 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -33.274 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 7.772 (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: 210 Temperature: 1.250000 Total energy: -399.861127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.861127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.873498 (E_RNA) where: Base-Base interactions energy: -270.235 where: short stacking energy: -105.908 Base-Backbone interact. energy: -1.717 local terms energy: -130.921589 where: bonds (distance) C4'-P energy: -33.397 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -27.981 Dist. restrs. and SS energy: 3.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -337.540326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.540326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.435316 (E_RNA) where: Base-Base interactions energy: -247.389 where: short stacking energy: -99.262 Base-Backbone interact. energy: -1.551 local terms energy: -96.494873 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 7.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -379.977353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.977353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.746177 (E_RNA) where: Base-Base interactions energy: -266.064 where: short stacking energy: -106.289 Base-Backbone interact. energy: -1.072 local terms energy: -115.610035 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -29.243 Dist. restrs. and SS energy: 2.769 (S_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: 211 Temperature: 0.900000 Total energy: -542.566006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.566006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.678402 (E_RNA) where: Base-Base interactions energy: -386.986 where: short stacking energy: -155.124 Base-Backbone interact. energy: -0.483 local terms energy: -161.209382 where: bonds (distance) C4'-P energy: -31.801 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 6.112 (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: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -535.420140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.420140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.014283 (E_RNA) where: Base-Base interactions energy: -371.443 where: short stacking energy: -138.424 Base-Backbone interact. energy: -0.104 local terms energy: -167.467572 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -36.035 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -508.330430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.330430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.754278 (E_RNA) where: Base-Base interactions energy: -354.004 where: short stacking energy: -132.873 Base-Backbone interact. energy: -0.224 local terms energy: -161.526274 where: bonds (distance) C4'-P energy: -32.694 bonds (distance) P-C4' energy: -34.492 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 7.424 (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: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -525.796531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.796531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.510251 (E_RNA) where: Base-Base interactions energy: -363.036 where: short stacking energy: -152.264 Base-Backbone interact. energy: -1.229 local terms energy: -166.245430 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -24.963 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 4.714 (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: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -469.012786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.012786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.321733 (E_RNA) where: Base-Base interactions energy: -329.058 where: short stacking energy: -141.108 Base-Backbone interact. energy: -0.165 local terms energy: -148.098687 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 8.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -475.700374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.700374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.142092 (E_RNA) where: Base-Base interactions energy: -341.375 where: short stacking energy: -147.510 Base-Backbone interact. energy: -0.687 local terms energy: -140.080613 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -27.005 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -456.190605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.190605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.689678 (E_RNA) where: Base-Base interactions energy: -309.641 where: short stacking energy: -127.590 Base-Backbone interact. energy: -0.114 local terms energy: -151.934695 where: bonds (distance) C4'-P energy: -33.233 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -362.098791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.098791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.500418 (E_RNA) where: Base-Base interactions energy: -252.850 where: short stacking energy: -105.559 Base-Backbone interact. energy: -1.956 local terms energy: -110.693926 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -1.850 tors. eta vs tors. theta energy: -26.183 Dist. restrs. and SS energy: 3.402 (S_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: -351.014078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.014078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.175387 (E_RNA) where: Base-Base interactions energy: -237.338 where: short stacking energy: -105.064 Base-Backbone interact. energy: 1.608 local terms energy: -117.445170 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -354.895028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.895028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.395579 (E_RNA) where: Base-Base interactions energy: -259.962 where: short stacking energy: -98.827 Base-Backbone interact. energy: -0.735 local terms energy: -95.699106 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -11.948 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -552.581263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.581263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.109059 (E_RNA) where: Base-Base interactions energy: -391.064 where: short stacking energy: -162.337 Base-Backbone interact. energy: -0.047 local terms energy: -165.998404 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -35.086 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -45.517 Dist. restrs. and SS energy: 4.528 (S_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: 212 Temperature: 0.950000 Total energy: -542.279031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.279031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.628803 (E_RNA) where: Base-Base interactions energy: -380.358 where: short stacking energy: -170.938 Base-Backbone interact. energy: -0.839 local terms energy: -164.431609 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 3.350 (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: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -509.830734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.830734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.996466 (E_RNA) where: Base-Base interactions energy: -353.619 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.060 local terms energy: -163.316826 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: 7.166 (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: 6 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -496.967638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.967638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.815945 (E_RNA) where: Base-Base interactions energy: -355.594 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.437 local terms energy: -147.785250 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 6.848 (S_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: 212 Temperature: 1.100000 Total energy: -486.093938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.093938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.638532 (E_RNA) where: Base-Base interactions energy: -334.072 where: short stacking energy: -142.686 Base-Backbone interact. energy: -0.958 local terms energy: -156.609096 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -27.768 tors. eta vs tors. theta energy: -40.019 Dist. restrs. and SS energy: 5.545 (S_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: 212 Temperature: 1.150000 Total energy: -444.100510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.100510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.048417 (E_RNA) where: Base-Base interactions energy: -308.116 where: short stacking energy: -127.289 Base-Backbone interact. energy: -0.326 local terms energy: -143.606479 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 7.948 (S_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: -414.449787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.449787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.336407 (E_RNA) where: Base-Base interactions energy: -287.678 where: short stacking energy: -135.559 Base-Backbone interact. energy: -1.315 local terms energy: -126.343213 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.887 (S_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: -439.636249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.636249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.503332 (E_RNA) where: Base-Base interactions energy: -295.685 where: short stacking energy: -114.582 Base-Backbone interact. energy: -0.730 local terms energy: -146.088769 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 2.867 (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: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -376.908219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.908219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.988382 (E_RNA) where: Base-Base interactions energy: -248.253 where: short stacking energy: -102.391 Base-Backbone interact. energy: -0.116 local terms energy: -131.618938 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -34.485 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -353.156244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.156244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.961221 (E_RNA) where: Base-Base interactions energy: -248.947 where: short stacking energy: -104.393 Base-Backbone interact. energy: -0.537 local terms energy: -106.476896 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -28.275 Dist. restrs. and SS energy: 2.805 (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: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -549.847695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.847695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.494151 (E_RNA) where: Base-Base interactions energy: -388.235 where: short stacking energy: -158.962 Base-Backbone interact. energy: -0.135 local terms energy: -167.124672 where: bonds (distance) C4'-P energy: -34.191 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 5.646 (S_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: 213 Temperature: 0.950000 Total energy: -523.312489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.312489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.808065 (E_RNA) where: Base-Base interactions energy: -367.380 where: short stacking energy: -160.753 Base-Backbone interact. energy: -0.415 local terms energy: -163.012960 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -35.465 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 7.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -527.439431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.439431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.875868 (E_RNA) where: Base-Base interactions energy: -378.374 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.269 local terms energy: -156.232587 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: 7.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -499.356003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.356003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.471854 (E_RNA) where: Base-Base interactions energy: -362.050 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.003 local terms energy: -142.418664 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -48.362 Dist. restrs. and SS energy: 5.116 (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: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -478.060937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.060937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.168360 (E_RNA) where: Base-Base interactions energy: -343.984 where: short stacking energy: -136.330 Base-Backbone interact. energy: -0.437 local terms energy: -138.747493 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 5.107 (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: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -460.146670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.146670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.690548 (E_RNA) where: Base-Base interactions energy: -331.292 where: short stacking energy: -145.307 Base-Backbone interact. energy: -0.284 local terms energy: -138.114829 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -40.090 Dist. restrs. and SS energy: 9.544 (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: 10 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -398.671663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.671663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.888962 (E_RNA) where: Base-Base interactions energy: -281.648 where: short stacking energy: -114.959 Base-Backbone interact. energy: -0.746 local terms energy: -120.494570 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -34.830 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -431.985921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.985921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.184575 (E_RNA) where: Base-Base interactions energy: -300.458 where: short stacking energy: -119.516 Base-Backbone interact. energy: -0.449 local terms energy: -138.276737 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 7.199 (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: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -372.218004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.218004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.811923 (E_RNA) where: Base-Base interactions energy: -257.511 where: short stacking energy: -116.222 Base-Backbone interact. energy: -0.386 local terms energy: -120.915215 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -29.715 Dist. restrs. and SS energy: 6.594 (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: 5 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -368.793643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.793643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.923134 (E_RNA) where: Base-Base interactions energy: -258.011 where: short stacking energy: -104.180 Base-Backbone interact. energy: -1.108 local terms energy: -111.803597 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -546.095719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.095719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.600471 (E_RNA) where: Base-Base interactions energy: -388.335 where: short stacking energy: -155.470 Base-Backbone interact. energy: -0.321 local terms energy: -159.943983 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 2.505 (S_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: 214 Temperature: 0.950000 Total energy: -518.097272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.097272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.201520 (E_RNA) where: Base-Base interactions energy: -365.059 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.007 local terms energy: -158.135393 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -32.273 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 5.104 (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: 214 Temperature: 1.000000 Total energy: -515.829927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.829927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.392056 (E_RNA) where: Base-Base interactions energy: -368.817 where: short stacking energy: -156.433 Base-Backbone interact. energy: -0.085 local terms energy: -154.489700 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 7.562 (S_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: 214 Temperature: 1.050000 Total energy: -507.138124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.138124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.436736 (E_RNA) where: Base-Base interactions energy: -351.217 where: short stacking energy: -140.301 Base-Backbone interact. energy: -0.134 local terms energy: -160.085753 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -44.469 Dist. restrs. and SS energy: 4.299 (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: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -483.586390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.586390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.640087 (E_RNA) where: Base-Base interactions energy: -337.557 where: short stacking energy: -149.667 Base-Backbone interact. energy: -1.071 local terms energy: -149.012427 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -451.560886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.560886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.197071 (E_RNA) where: Base-Base interactions energy: -325.948 where: short stacking energy: -147.944 Base-Backbone interact. energy: -0.166 local terms energy: -131.083613 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 5.636 (S_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: 214 Temperature: 1.200000 Total energy: -470.260500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.260500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.160228 (E_RNA) where: Base-Base interactions energy: -340.953 where: short stacking energy: -134.592 Base-Backbone interact. energy: -0.657 local terms energy: -137.550493 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 8.900 (S_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: 214 Temperature: 1.250000 Total energy: -399.318183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.318183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.097377 (E_RNA) where: Base-Base interactions energy: -282.223 where: short stacking energy: -106.793 Base-Backbone interact. energy: -0.478 local terms energy: -118.397044 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -28.705 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -404.955043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.955043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.406021 (E_RNA) where: Base-Base interactions energy: -282.051 where: short stacking energy: -118.551 Base-Backbone interact. energy: 0.396 local terms energy: -125.751279 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -26.442 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -29.550 Dist. restrs. and SS energy: 2.451 (S_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: 214 Temperature: 1.350000 Total energy: -343.088137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.088137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.541412 (E_RNA) where: Base-Base interactions energy: -236.530 where: short stacking energy: -94.511 Base-Backbone interact. energy: -2.199 local terms energy: -107.812587 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -21.914 Dist. restrs. and SS energy: 3.453 (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: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -542.817676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.817676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.842571 (E_RNA) where: Base-Base interactions energy: -386.538 where: short stacking energy: -160.655 Base-Backbone interact. energy: -0.405 local terms energy: -159.899774 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -37.344 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -45.626 Dist. restrs. and SS energy: 4.025 (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: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -528.099767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.099767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.845394 (E_RNA) where: Base-Base interactions energy: -365.051 where: short stacking energy: -156.026 Base-Backbone interact. energy: -0.721 local terms energy: -165.074153 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -522.770246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.770246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.828162 (E_RNA) where: Base-Base interactions energy: -377.099 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.527 local terms energy: -151.202625 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -45.110 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -512.706140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.706140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.556266 (E_RNA) where: Base-Base interactions energy: -374.528 where: short stacking energy: -156.774 Base-Backbone interact. energy: -0.144 local terms energy: -143.884596 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -43.784 Dist. restrs. and SS energy: 5.850 (S_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: -473.016890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.016890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.575258 (E_RNA) where: Base-Base interactions energy: -318.482 where: short stacking energy: -137.729 Base-Backbone interact. energy: -0.010 local terms energy: -164.083186 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -45.944 Dist. restrs. and SS energy: 9.558 (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: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -497.003158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.003158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.962661 (E_RNA) where: Base-Base interactions energy: -368.354 where: short stacking energy: -144.337 Base-Backbone interact. energy: -0.400 local terms energy: -132.208922 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 3.960 (S_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: 215 Temperature: 1.200000 Total energy: -458.636672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.636672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.952378 (E_RNA) where: Base-Base interactions energy: -322.464 where: short stacking energy: -135.867 Base-Backbone interact. energy: -0.425 local terms energy: -142.064060 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 6.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -420.738249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.738249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.997879 (E_RNA) where: Base-Base interactions energy: -283.669 where: short stacking energy: -114.312 Base-Backbone interact. energy: -0.054 local terms energy: -138.274705 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -23.285 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: 1.260 (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: 215 Temperature: 1.300000 Total energy: -371.146367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.146367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.117547 (E_RNA) where: Base-Base interactions energy: -263.987 where: short stacking energy: -112.032 Base-Backbone interact. energy: 1.894 local terms energy: -110.023634 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -19.653 Dist. restrs. and SS energy: 0.971 (S_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: 215 Temperature: 1.350000 Total energy: -353.137986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.137986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.822405 (E_RNA) where: Base-Base interactions energy: -244.598 where: short stacking energy: -99.243 Base-Backbone interact. energy: -0.244 local terms energy: -109.981045 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -28.264 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -542.986632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.986632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.935286 (E_RNA) where: Base-Base interactions energy: -387.171 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.135 local terms energy: -160.629545 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -46.026 Dist. restrs. and SS energy: 4.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -540.259054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.259054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.028107 (E_RNA) where: Base-Base interactions energy: -382.362 where: short stacking energy: -155.578 Base-Backbone interact. energy: -1.622 local terms energy: -163.043935 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -32.748 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 6.769 (S_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: 216 Temperature: 1.000000 Total energy: -502.635827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.635827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.119958 (E_RNA) where: Base-Base interactions energy: -354.777 where: short stacking energy: -154.455 Base-Backbone interact. energy: -0.172 local terms energy: -153.170731 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 5.484 (S_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: 216 Temperature: 1.050000 Total energy: -502.060030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.060030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.300260 (E_RNA) where: Base-Base interactions energy: -358.779 where: short stacking energy: -152.120 Base-Backbone interact. energy: -0.026 local terms energy: -149.495269 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -35.528 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: 6.240 (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: 8 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -479.303536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.303536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.211894 (E_RNA) where: Base-Base interactions energy: -332.935 where: short stacking energy: -144.177 Base-Backbone interact. energy: -0.326 local terms energy: -150.950922 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 4.908 (S_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: 216 Temperature: 1.150000 Total energy: -471.258192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.258192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.775952 (E_RNA) where: Base-Base interactions energy: -332.835 where: short stacking energy: -144.365 Base-Backbone interact. energy: -0.863 local terms energy: -143.077922 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. 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: -452.485896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.485896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.225039 (E_RNA) where: Base-Base interactions energy: -318.933 where: short stacking energy: -130.334 Base-Backbone interact. energy: 0.476 local terms energy: -134.768228 where: bonds (distance) C4'-P energy: -22.663 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -36.516 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: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -445.927871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.927871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.420327 (E_RNA) where: Base-Base interactions energy: -306.978 where: short stacking energy: -127.718 Base-Backbone interact. energy: -0.206 local terms energy: -145.236475 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -41.295 Dist. restrs. and SS energy: 6.492 (S_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: 216 Temperature: 1.300000 Total energy: -374.722574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.722574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.722024 (E_RNA) where: Base-Base interactions energy: -265.786 where: short stacking energy: -113.585 Base-Backbone interact. energy: -1.250 local terms energy: -109.685782 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 1.999 (S_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: 216 Temperature: 1.350000 Total energy: -347.929938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.929938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.472836 (E_RNA) where: Base-Base interactions energy: -235.065 where: short stacking energy: -89.741 Base-Backbone interact. energy: -0.557 local terms energy: -117.850192 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -20.623 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 5.543 (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: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -543.352192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.352192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.644234 (E_RNA) where: Base-Base interactions energy: -390.537 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.029 local terms energy: -158.078213 where: bonds (distance) C4'-P energy: -30.767 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -532.088783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.088783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.245880 (E_RNA) where: Base-Base interactions energy: -370.886 where: short stacking energy: -149.887 Base-Backbone interact. energy: -0.447 local terms energy: -163.913171 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -36.750 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -524.740213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.740213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.472728 (E_RNA) where: Base-Base interactions energy: -379.367 where: short stacking energy: -152.271 Base-Backbone interact. energy: -0.119 local terms energy: -150.986454 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -25.224 tors. eta vs tors. theta energy: -43.513 Dist. restrs. and SS energy: 5.733 (S_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: 217 Temperature: 1.050000 Total energy: -503.169640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.169640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.458598 (E_RNA) where: Base-Base interactions energy: -365.667 where: short stacking energy: -152.777 Base-Backbone interact. energy: -0.718 local terms energy: -141.073905 where: bonds (distance) C4'-P energy: -32.457 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 4.289 (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: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -471.836514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.836514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.588147 (E_RNA) where: Base-Base interactions energy: -314.449 where: short stacking energy: -142.232 Base-Backbone interact. energy: -0.265 local terms energy: -162.873873 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -36.715 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -43.732 Dist. restrs. and SS energy: 5.752 (S_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: 217 Temperature: 1.150000 Total energy: -469.488215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.488215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.356468 (E_RNA) where: Base-Base interactions energy: -331.732 where: short stacking energy: -136.126 Base-Backbone interact. energy: -0.984 local terms energy: -142.639804 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -428.770059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.770059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.969993 (E_RNA) where: Base-Base interactions energy: -300.657 where: short stacking energy: -132.198 Base-Backbone interact. energy: 0.868 local terms energy: -132.181114 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 3.200 (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: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -456.975455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.975455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.960826 (E_RNA) where: Base-Base interactions energy: -314.957 where: short stacking energy: -135.539 Base-Backbone interact. energy: -1.516 local terms energy: -145.487464 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -44.067 Dist. restrs. and SS energy: 4.985 (S_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: 217 Temperature: 1.300000 Total energy: -407.911912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.911912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.126361 (E_RNA) where: Base-Base interactions energy: -285.957 where: short stacking energy: -122.147 Base-Backbone interact. energy: -1.422 local terms energy: -124.747796 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -32.257 Dist. restrs. and SS energy: 4.214 (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: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -365.024502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.024502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.752962 (E_RNA) where: Base-Base interactions energy: -244.805 where: short stacking energy: -97.225 Base-Backbone interact. energy: -0.263 local terms energy: -121.684387 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -21.895 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -532.342176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.342176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.446069 (E_RNA) where: Base-Base interactions energy: -384.007 where: short stacking energy: -155.868 Base-Backbone interact. energy: -0.184 local terms energy: -152.255168 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 4.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -535.776264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.776264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.977777 (E_RNA) where: Base-Base interactions energy: -380.858 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.624 local terms energy: -161.496438 where: bonds (distance) C4'-P energy: -33.542 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 7.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -524.224015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.224015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.966965 (E_RNA) where: Base-Base interactions energy: -377.892 where: short stacking energy: -143.199 Base-Backbone interact. energy: 0.273 local terms energy: -152.348355 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -42.858 Dist. restrs. and SS energy: 5.743 (S_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: -495.994849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.994849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.192837 (E_RNA) where: Base-Base interactions energy: -361.834 where: short stacking energy: -141.731 Base-Backbone interact. energy: -0.368 local terms energy: -141.990669 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 8.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -486.461584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.461584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.823716 (E_RNA) where: Base-Base interactions energy: -340.723 where: short stacking energy: -146.598 Base-Backbone interact. energy: -0.046 local terms energy: -152.054878 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 6.362 (S_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: 218 Temperature: 1.150000 Total energy: -453.436433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.436433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.406931 (E_RNA) where: Base-Base interactions energy: -313.428 where: short stacking energy: -137.337 Base-Backbone interact. energy: -0.275 local terms energy: -145.704381 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -459.168493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.168493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.699542 (E_RNA) where: Base-Base interactions energy: -326.467 where: short stacking energy: -136.615 Base-Backbone interact. energy: -1.487 local terms energy: -137.745092 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 6.531 (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: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -431.623024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.623024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.778698 (E_RNA) where: Base-Base interactions energy: -289.825 where: short stacking energy: -129.579 Base-Backbone interact. energy: -0.945 local terms energy: -143.008403 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -36.177 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -365.123878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.123878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.017760 (E_RNA) where: Base-Base interactions energy: -253.752 where: short stacking energy: -87.608 Base-Backbone interact. energy: -1.012 local terms energy: -113.254126 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -22.284 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -378.400510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.400510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.344274 (E_RNA) where: Base-Base interactions energy: -271.568 where: short stacking energy: -116.765 Base-Backbone interact. energy: 1.382 local terms energy: -111.158022 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -20.916 Dist. restrs. and SS energy: 2.944 (S_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: 219 Temperature: 0.900000 Total energy: -537.064292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.064292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.413547 (E_RNA) where: Base-Base interactions energy: -383.216 where: short stacking energy: -152.192 Base-Backbone interact. energy: -0.560 local terms energy: -158.638011 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -33.812 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -521.305074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.305074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.419496 (E_RNA) where: Base-Base interactions energy: -362.954 where: short stacking energy: -141.441 Base-Backbone interact. energy: -0.096 local terms energy: -164.369962 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -27.222 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -520.413223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.413223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.265165 (E_RNA) where: Base-Base interactions energy: -362.154 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.764 local terms energy: -165.347231 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -45.576 Dist. restrs. and SS energy: 7.852 (S_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: 219 Temperature: 1.050000 Total energy: -511.052513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.052513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.609559 (E_RNA) where: Base-Base interactions energy: -382.299 where: short stacking energy: -158.826 Base-Backbone interact. energy: -0.112 local terms energy: -135.198806 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 6.557 (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: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -497.054800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.054800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.213077 (E_RNA) where: Base-Base interactions energy: -361.591 where: short stacking energy: -143.255 Base-Backbone interact. energy: -0.700 local terms energy: -141.922376 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -42.703 Dist. restrs. and SS energy: 7.158 (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: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -455.963832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.963832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.855986 (E_RNA) where: Base-Base interactions energy: -310.998 where: short stacking energy: -135.116 Base-Backbone interact. energy: -0.803 local terms energy: -151.055397 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -43.255 Dist. restrs. and SS energy: 6.892 (S_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: 219 Temperature: 1.200000 Total energy: -459.886375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.886375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.522437 (E_RNA) where: Base-Base interactions energy: -322.309 where: short stacking energy: -136.169 Base-Backbone interact. energy: 0.271 local terms energy: -144.484353 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -40.146 Dist. restrs. and SS energy: 6.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -415.886492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.886492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.813715 (E_RNA) where: Base-Base interactions energy: -285.007 where: short stacking energy: -125.931 Base-Backbone interact. energy: -0.298 local terms energy: -133.508904 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 2.927 (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: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -374.351522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.351522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.883098 (E_RNA) where: Base-Base interactions energy: -255.782 where: short stacking energy: -106.524 Base-Backbone interact. energy: -0.459 local terms energy: -120.641362 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -22.702 Dist. restrs. and SS energy: 2.532 (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: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -377.875306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.875306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.831602 (E_RNA) where: Base-Base interactions energy: -257.969 where: short stacking energy: -114.929 Base-Backbone interact. energy: -0.113 local terms energy: -123.749364 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -30.664 Dist. restrs. and SS energy: 3.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -549.850083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.850083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.891644 (E_RNA) where: Base-Base interactions energy: -391.723 where: short stacking energy: -169.713 Base-Backbone interact. energy: -0.103 local terms energy: -163.066356 where: bonds (distance) C4'-P energy: -32.187 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -46.162 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -529.781183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.781183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.127480 (E_RNA) where: Base-Base interactions energy: -374.376 where: short stacking energy: -142.587 Base-Backbone interact. energy: -0.192 local terms energy: -161.559404 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -32.539 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 6.346 (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: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -512.256275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.256275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.456294 (E_RNA) where: Base-Base interactions energy: -366.264 where: short stacking energy: -141.702 Base-Backbone interact. energy: -0.097 local terms energy: -153.095796 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -43.256 Dist. restrs. and SS energy: 7.200 (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: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -507.646442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.646442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.968754 (E_RNA) where: Base-Base interactions energy: -360.295 where: short stacking energy: -148.282 Base-Backbone interact. energy: -0.109 local terms energy: -152.565308 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -44.555 Dist. restrs. and SS energy: 5.322 (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: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -493.320034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.320034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.079336 (E_RNA) where: Base-Base interactions energy: -350.871 where: short stacking energy: -146.254 Base-Backbone interact. energy: -0.171 local terms energy: -146.037184 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 3.759 (S_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: 220 Temperature: 1.150000 Total energy: -460.294808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.294808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.518814 (E_RNA) where: Base-Base interactions energy: -328.453 where: short stacking energy: -139.532 Base-Backbone interact. energy: -1.596 local terms energy: -136.469366 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 6.224 (S_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: 220 Temperature: 1.200000 Total energy: -451.144764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.144764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.198053 (E_RNA) where: Base-Base interactions energy: -316.662 where: short stacking energy: -142.405 Base-Backbone interact. energy: -0.870 local terms energy: -139.665635 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -50.247 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -430.554163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.554163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.899103 (E_RNA) where: Base-Base interactions energy: -303.080 where: short stacking energy: -125.484 Base-Backbone interact. energy: -0.761 local terms energy: -129.057933 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 2.345 (S_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: -420.726001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.726001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.401237 (E_RNA) where: Base-Base interactions energy: -297.657 where: short stacking energy: -118.520 Base-Backbone interact. energy: -0.338 local terms energy: -127.407103 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 4.675 (S_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: 220 Temperature: 1.350000 Total energy: -353.541116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.541116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.747239 (E_RNA) where: Base-Base interactions energy: -245.724 where: short stacking energy: -96.057 Base-Backbone interact. energy: -0.647 local terms energy: -113.375499 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -19.192 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -538.395717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.395717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.708257 (E_RNA) where: Base-Base interactions energy: -383.793 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.071 local terms energy: -162.844267 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 8.313 (S_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: 221 Temperature: 0.950000 Total energy: -524.359223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.359223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.073273 (E_RNA) where: Base-Base interactions energy: -384.514 where: short stacking energy: -157.924 Base-Backbone interact. energy: -1.407 local terms energy: -145.151970 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 6.714 (S_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: 221 Temperature: 1.000000 Total energy: -525.458366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.458366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.987329 (E_RNA) where: Base-Base interactions energy: -370.535 where: short stacking energy: -152.758 Base-Backbone interact. energy: -0.028 local terms energy: -162.424027 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -47.475 Dist. restrs. and SS energy: 7.529 (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: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -485.805366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.805366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.675359 (E_RNA) where: Base-Base interactions energy: -341.430 where: short stacking energy: -148.964 Base-Backbone interact. energy: -0.194 local terms energy: -153.051801 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -42.632 Dist. restrs. and SS energy: 8.870 (S_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: 221 Temperature: 1.100000 Total energy: -473.882162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.882162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.064068 (E_RNA) where: Base-Base interactions energy: -342.625 where: short stacking energy: -142.815 Base-Backbone interact. energy: -0.317 local terms energy: -138.122412 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 7.182 (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: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -457.841892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.841892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.400846 (E_RNA) where: Base-Base interactions energy: -328.530 where: short stacking energy: -148.499 Base-Backbone interact. energy: -0.081 local terms energy: -134.789135 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 5.559 (S_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: 221 Temperature: 1.200000 Total energy: -446.995714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.995714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.328076 (E_RNA) where: Base-Base interactions energy: -315.875 where: short stacking energy: -132.590 Base-Backbone interact. energy: 2.674 local terms energy: -140.127127 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 6.332 (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: 2 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -440.854256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.854256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.280716 (E_RNA) where: Base-Base interactions energy: -304.644 where: short stacking energy: -129.455 Base-Backbone interact. energy: 0.666 local terms energy: -141.302623 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -39.569 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -406.844657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.844657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.945096 (E_RNA) where: Base-Base interactions energy: -278.152 where: short stacking energy: -120.516 Base-Backbone interact. energy: -1.227 local terms energy: -128.566545 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -345.776568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.776568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.899008 (E_RNA) where: Base-Base interactions energy: -241.559 where: short stacking energy: -101.664 Base-Backbone interact. energy: -1.278 local terms energy: -107.062359 where: bonds (distance) C4'-P energy: -23.913 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -19.816 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -542.505206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.505206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.546431 (E_RNA) where: Base-Base interactions energy: -390.391 where: short stacking energy: -164.881 Base-Backbone interact. energy: -0.171 local terms energy: -158.985089 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 7.041 (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: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -531.244219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.244219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.637105 (E_RNA) where: Base-Base interactions energy: -377.416 where: short stacking energy: -169.064 Base-Backbone interact. energy: -0.373 local terms energy: -160.848563 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: 7.393 (S_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: 222 Temperature: 1.000000 Total energy: -498.804653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.804653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.162022 (E_RNA) where: Base-Base interactions energy: -353.826 where: short stacking energy: -157.837 Base-Backbone interact. energy: -0.157 local terms energy: -152.179211 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 7.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -492.127531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.127531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.505642 (E_RNA) where: Base-Base interactions energy: -348.282 where: short stacking energy: -150.794 Base-Backbone interact. energy: -0.905 local terms energy: -150.318752 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -36.389 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 7.378 (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: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -489.544191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.544191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.436936 (E_RNA) where: Base-Base interactions energy: -344.185 where: short stacking energy: -143.353 Base-Backbone interact. energy: -0.127 local terms energy: -150.124581 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 4.893 (S_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: 222 Temperature: 1.150000 Total energy: -461.998591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.998591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.240413 (E_RNA) where: Base-Base interactions energy: -332.779 where: short stacking energy: -154.305 Base-Backbone interact. energy: -0.340 local terms energy: -136.121206 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -44.517 Dist. restrs. and SS energy: 7.242 (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: 6 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -462.848830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.848830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.298957 (E_RNA) where: Base-Base interactions energy: -337.705 where: short stacking energy: -144.542 Base-Backbone interact. energy: -0.214 local terms energy: -132.379622 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 7.450 (S_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: 222 Temperature: 1.250000 Total energy: -455.797226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.797226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.997531 (E_RNA) where: Base-Base interactions energy: -318.022 where: short stacking energy: -135.441 Base-Backbone interact. energy: -1.003 local terms energy: -142.972720 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 6.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -401.460596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.460596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.755247 (E_RNA) where: Base-Base interactions energy: -270.191 where: short stacking energy: -126.918 Base-Backbone interact. energy: -0.464 local terms energy: -136.099467 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 5.295 (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: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -341.485236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.485236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.467793 (E_RNA) where: Base-Base interactions energy: -237.813 where: short stacking energy: -100.904 Base-Backbone interact. energy: 0.868 local terms energy: -110.523322 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -22.698 Dist. restrs. and SS energy: 5.983 (S_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: 223 Temperature: 0.900000 Total energy: -554.326925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.326925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.344889 (E_RNA) where: Base-Base interactions energy: -388.372 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.123 local terms energy: -171.850174 where: bonds (distance) C4'-P energy: -32.789 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 6.018 (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: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -523.081009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.081009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.311885 (E_RNA) where: Base-Base interactions energy: -370.885 where: short stacking energy: -155.110 Base-Backbone interact. energy: -0.477 local terms energy: -158.949617 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -35.241 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -44.962 Dist. restrs. and SS energy: 7.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -497.609881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.609881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.665428 (E_RNA) where: Base-Base interactions energy: -346.437 where: short stacking energy: -142.048 Base-Backbone interact. energy: -0.569 local terms energy: -154.658761 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -45.582 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -491.352879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.352879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.478149 (E_RNA) where: Base-Base interactions energy: -346.515 where: short stacking energy: -148.300 Base-Backbone interact. energy: -0.374 local terms energy: -148.589078 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -42.235 Dist. restrs. and SS energy: 4.125 (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: 223 Temperature: 1.100000 Total energy: -468.665480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.665480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.032393 (E_RNA) where: Base-Base interactions energy: -328.887 where: short stacking energy: -132.584 Base-Backbone interact. energy: 0.852 local terms energy: -147.996655 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -484.024139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.024139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.506879 (E_RNA) where: Base-Base interactions energy: -344.572 where: short stacking energy: -153.688 Base-Backbone interact. energy: -0.449 local terms energy: -146.485574 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 7.483 (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: 6 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -438.539235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.539235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.564028 (E_RNA) where: Base-Base interactions energy: -312.602 where: short stacking energy: -121.815 Base-Backbone interact. energy: 0.066 local terms energy: -133.028520 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -442.606289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.606289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.346447 (E_RNA) where: Base-Base interactions energy: -306.349 where: short stacking energy: -127.700 Base-Backbone interact. energy: -1.145 local terms energy: -141.852199 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -381.485519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.485519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.894166 (E_RNA) where: Base-Base interactions energy: -278.678 where: short stacking energy: -100.343 Base-Backbone interact. energy: 1.520 local terms energy: -105.736392 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -15.187 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -323.783834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.783834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.194057 (E_RNA) where: Base-Base interactions energy: -230.728 where: short stacking energy: -85.999 Base-Backbone interact. energy: -1.395 local terms energy: -97.070825 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 5.410 (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: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -534.702738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.702738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.797633 (E_RNA) where: Base-Base interactions energy: -365.694 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.364 local terms energy: -169.739395 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -33.199 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -47.468 Dist. restrs. and SS energy: 1.095 (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: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -518.999393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.999393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.855400 (E_RNA) where: Base-Base interactions energy: -380.676 where: short stacking energy: -165.996 Base-Backbone interact. energy: 0.879 local terms energy: -145.058824 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 5.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -510.626644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.626644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.386213 (E_RNA) where: Base-Base interactions energy: -365.460 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.002 local terms energy: -151.924031 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -512.649925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.649925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.496879 (E_RNA) where: Base-Base interactions energy: -356.670 where: short stacking energy: -149.349 Base-Backbone interact. energy: -0.068 local terms energy: -160.759250 where: bonds (distance) C4'-P energy: -30.125 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 4.847 (S_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: 224 Temperature: 1.100000 Total energy: -495.161764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.161764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.003176 (E_RNA) where: Base-Base interactions energy: -352.259 where: short stacking energy: -150.421 Base-Backbone interact. energy: -1.086 local terms energy: -147.658519 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -43.197 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -467.866511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.866511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.782977 (E_RNA) where: Base-Base interactions energy: -332.244 where: short stacking energy: -145.070 Base-Backbone interact. energy: -0.293 local terms energy: -142.245575 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -29.263 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 6.916 (S_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: 224 Temperature: 1.200000 Total energy: -452.326047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.326047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.266026 (E_RNA) where: Base-Base interactions energy: -308.402 where: short stacking energy: -131.237 Base-Backbone interact. energy: -0.009 local terms energy: -149.855615 where: bonds (distance) C4'-P energy: -32.046 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -40.464 Dist. restrs. and SS energy: 5.940 (S_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: 224 Temperature: 1.250000 Total energy: -436.828238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.828238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.900349 (E_RNA) where: Base-Base interactions energy: -317.831 where: short stacking energy: -126.299 Base-Backbone interact. energy: -0.519 local terms energy: -124.550420 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -382.701225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.701225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.879747 (E_RNA) where: Base-Base interactions energy: -268.916 where: short stacking energy: -115.502 Base-Backbone interact. energy: 0.777 local terms energy: -116.740790 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -29.965 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -359.297715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.297715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.997549 (E_RNA) where: Base-Base interactions energy: -258.815 where: short stacking energy: -112.107 Base-Backbone interact. energy: 1.090 local terms energy: -103.271867 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -27.399 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -536.601387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.601387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.354395 (E_RNA) where: Base-Base interactions energy: -367.082 where: short stacking energy: -160.527 Base-Backbone interact. energy: -0.110 local terms energy: -176.163208 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -30.042 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 6.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -522.026403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.026403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.394218 (E_RNA) where: Base-Base interactions energy: -366.083 where: short stacking energy: -161.558 Base-Backbone interact. energy: -0.022 local terms energy: -161.288918 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -24.488 tors. eta vs tors. theta energy: -46.913 Dist. restrs. and SS energy: 5.368 (S_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: 225 Temperature: 1.000000 Total energy: -510.989617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.989617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.189994 (E_RNA) where: Base-Base interactions energy: -370.416 where: short stacking energy: -147.608 Base-Backbone interact. energy: -0.083 local terms energy: -146.691158 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: 6.200 (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: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -488.225767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.225767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.656570 (E_RNA) where: Base-Base interactions energy: -343.090 where: short stacking energy: -152.447 Base-Backbone interact. energy: 1.286 local terms energy: -152.852690 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 6.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -489.587111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.587111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.547906 (E_RNA) where: Base-Base interactions energy: -334.065 where: short stacking energy: -145.157 Base-Backbone interact. energy: -0.149 local terms energy: -160.333722 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -485.589994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.589994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.918197 (E_RNA) where: Base-Base interactions energy: -352.881 where: short stacking energy: -145.241 Base-Backbone interact. energy: 0.214 local terms energy: -138.251723 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 5.328 (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: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -448.398672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.398672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.942522 (E_RNA) where: Base-Base interactions energy: -305.615 where: short stacking energy: -134.524 Base-Backbone interact. energy: -0.417 local terms energy: -149.909645 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: 7.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -429.033551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.033551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.386493 (E_RNA) where: Base-Base interactions energy: -306.431 where: short stacking energy: -123.131 Base-Backbone interact. energy: -0.687 local terms energy: -129.267660 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: 7.353 (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: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -402.720670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.720670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.146333 (E_RNA) where: Base-Base interactions energy: -281.650 where: short stacking energy: -110.232 Base-Backbone interact. energy: 0.026 local terms energy: -123.522357 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 2.426 (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: 225 Temperature: 1.350000 Total energy: -362.496574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.496574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.460147 (E_RNA) where: Base-Base interactions energy: -248.357 where: short stacking energy: -106.763 Base-Backbone interact. energy: -0.180 local terms energy: -119.922491 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -26.394 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -526.775937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.775937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.618450 (E_RNA) where: Base-Base interactions energy: -362.573 where: short stacking energy: -154.428 Base-Backbone interact. energy: 0.180 local terms energy: -172.225319 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -41.968 Dist. restrs. and SS energy: 7.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -526.705299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.705299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.754012 (E_RNA) where: Base-Base interactions energy: -368.696 where: short stacking energy: -147.070 Base-Backbone interact. energy: 0.134 local terms energy: -162.192479 where: bonds (distance) C4'-P energy: -27.711 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -35.375 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -498.456442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.456442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.412873 (E_RNA) where: Base-Base interactions energy: -358.345 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.158 local terms energy: -145.909401 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -28.258 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 5.956 (S_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: 226 Temperature: 1.050000 Total energy: -481.721974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.721974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.184054 (E_RNA) where: Base-Base interactions energy: -348.955 where: short stacking energy: -140.135 Base-Backbone interact. energy: -0.537 local terms energy: -139.692746 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -37.270 Dist. restrs. and SS energy: 7.462 (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: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -469.801171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.801171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.267755 (E_RNA) where: Base-Base interactions energy: -330.552 where: short stacking energy: -143.266 Base-Backbone interact. energy: -0.110 local terms energy: -148.605088 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -34.931 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 9.467 (S_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: 226 Temperature: 1.150000 Total energy: -449.601465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.601465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.609855 (E_RNA) where: Base-Base interactions energy: -309.259 where: short stacking energy: -130.504 Base-Backbone interact. energy: -0.593 local terms energy: -146.758561 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -458.261410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.261410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.505479 (E_RNA) where: Base-Base interactions energy: -315.737 where: short stacking energy: -132.887 Base-Backbone interact. energy: -0.385 local terms energy: -146.382845 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 4.244 (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: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -419.667096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.667096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.978056 (E_RNA) where: Base-Base interactions energy: -309.204 where: short stacking energy: -124.267 Base-Backbone interact. energy: -1.031 local terms energy: -116.743658 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -34.367 Dist. restrs. and SS energy: 7.311 (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: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -388.507741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.507741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.799445 (E_RNA) where: Base-Base interactions energy: -264.165 where: short stacking energy: -121.584 Base-Backbone interact. energy: -0.790 local terms energy: -124.843981 where: bonds (distance) C4'-P energy: -26.594 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -33.839 Dist. restrs. and SS energy: 1.292 (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: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -371.246589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.246589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.300432 (E_RNA) where: Base-Base interactions energy: -256.269 where: short stacking energy: -98.763 Base-Backbone interact. energy: -0.542 local terms energy: -116.489713 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -533.191281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.191281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.228202 (E_RNA) where: Base-Base interactions energy: -376.880 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.241 local terms energy: -161.106747 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -24.551 tors. eta vs tors. theta energy: -49.351 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -536.491019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.491019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.650350 (E_RNA) where: Base-Base interactions energy: -379.883 where: short stacking energy: -151.127 Base-Backbone interact. energy: -0.093 local terms energy: -162.674380 where: bonds (distance) C4'-P energy: -34.043 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -45.382 Dist. restrs. and SS energy: 6.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -504.309440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.309440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.595772 (E_RNA) where: Base-Base interactions energy: -355.981 where: short stacking energy: -157.163 Base-Backbone interact. energy: -0.013 local terms energy: -154.602340 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -23.466 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 6.286 (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: 227 Temperature: 1.050000 Total energy: -503.276181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.276181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.117534 (E_RNA) where: Base-Base interactions energy: -356.952 where: short stacking energy: -144.764 Base-Backbone interact. energy: -0.090 local terms energy: -153.076006 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -45.079 Dist. restrs. and SS energy: 6.841 (S_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: 227 Temperature: 1.100000 Total energy: -508.923786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.923786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.934480 (E_RNA) where: Base-Base interactions energy: -373.516 where: short stacking energy: -159.270 Base-Backbone interact. energy: 0.741 local terms energy: -143.159763 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -462.355903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.355903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.180691 (E_RNA) where: Base-Base interactions energy: -323.755 where: short stacking energy: -134.015 Base-Backbone interact. energy: -0.421 local terms energy: -143.004709 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 4.825 (S_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: 227 Temperature: 1.200000 Total energy: -457.167288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.167288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.973281 (E_RNA) where: Base-Base interactions energy: -313.857 where: short stacking energy: -140.750 Base-Backbone interact. energy: -0.110 local terms energy: -149.005600 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -395.934989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.934989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.756260 (E_RNA) where: Base-Base interactions energy: -268.084 where: short stacking energy: -108.664 Base-Backbone interact. energy: -2.140 local terms energy: -127.532775 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -26.583 Dist. restrs. and SS energy: 1.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -418.496201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.496201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.211112 (E_RNA) where: Base-Base interactions energy: -299.444 where: short stacking energy: -128.067 Base-Backbone interact. energy: -0.069 local terms energy: -127.698138 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 8.715 (S_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: 227 Temperature: 1.350000 Total energy: -429.519233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.519233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.988946 (E_RNA) where: Base-Base interactions energy: -312.393 where: short stacking energy: -118.697 Base-Backbone interact. energy: -1.358 local terms energy: -122.237849 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: 6.470 (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: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -542.207366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.207366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.865985 (E_RNA) where: Base-Base interactions energy: -380.443 where: short stacking energy: -161.239 Base-Backbone interact. energy: -0.374 local terms energy: -168.048547 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -34.224 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -25.462 tors. eta vs tors. theta energy: -47.448 Dist. restrs. and SS energy: 6.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -521.667516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.667516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.325664 (E_RNA) where: Base-Base interactions energy: -371.773 where: short stacking energy: -166.402 Base-Backbone interact. energy: -0.359 local terms energy: -156.193222 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 6.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -496.992144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.992144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.471667 (E_RNA) where: Base-Base interactions energy: -348.286 where: short stacking energy: -155.739 Base-Backbone interact. energy: -0.349 local terms energy: -154.836387 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -512.749621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.749621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.246019 (E_RNA) where: Base-Base interactions energy: -360.755 where: short stacking energy: -141.974 Base-Backbone interact. energy: -0.356 local terms energy: -159.135511 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -36.383 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 7.496 (S_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: -466.637945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.637945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.097987 (E_RNA) where: Base-Base interactions energy: -328.869 where: short stacking energy: -123.048 Base-Backbone interact. energy: -0.238 local terms energy: -140.990320 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -31.954 Dist. restrs. and SS energy: 3.460 (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: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -478.991846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.991846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.145667 (E_RNA) where: Base-Base interactions energy: -347.535 where: short stacking energy: -145.633 Base-Backbone interact. energy: 0.951 local terms energy: -136.561820 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -456.818146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.818146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.790488 (E_RNA) where: Base-Base interactions energy: -317.137 where: short stacking energy: -139.770 Base-Backbone interact. energy: -1.995 local terms energy: -142.657839 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -44.112 Dist. restrs. and SS energy: 4.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -418.770699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.770699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.830150 (E_RNA) where: Base-Base interactions energy: -283.819 where: short stacking energy: -128.312 Base-Backbone interact. energy: -0.613 local terms energy: -136.397640 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -424.902355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.902355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.238913 (E_RNA) where: Base-Base interactions energy: -296.007 where: short stacking energy: -124.512 Base-Backbone interact. energy: -0.160 local terms energy: -135.072139 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 6.337 (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: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -399.960484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.960484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.483694 (E_RNA) where: Base-Base interactions energy: -281.526 where: short stacking energy: -113.003 Base-Backbone interact. energy: 0.229 local terms energy: -120.186607 where: bonds (distance) C4'-P energy: -18.900 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -28.981 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -530.527320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.527320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.884323 (E_RNA) where: Base-Base interactions energy: -374.876 where: short stacking energy: -158.078 Base-Backbone interact. energy: -0.059 local terms energy: -161.949619 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -22.046 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 6.357 (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: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -526.378693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.378693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.943037 (E_RNA) where: Base-Base interactions energy: -372.481 where: short stacking energy: -154.986 Base-Backbone interact. energy: -1.066 local terms energy: -159.395687 where: bonds (distance) C4'-P energy: -24.038 bonds (distance) P-C4' energy: -32.853 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -517.601867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.601867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.553076 (E_RNA) where: Base-Base interactions energy: -364.608 where: short stacking energy: -167.703 Base-Backbone interact. energy: -0.179 local terms energy: -159.766783 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -502.398147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.398147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.468549 (E_RNA) where: Base-Base interactions energy: -361.100 where: short stacking energy: -141.915 Base-Backbone interact. energy: -0.408 local terms energy: -147.960362 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -480.420327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.420327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.985311 (E_RNA) where: Base-Base interactions energy: -335.583 where: short stacking energy: -140.410 Base-Backbone interact. energy: -0.008 local terms energy: -150.394587 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -42.651 Dist. restrs. and SS energy: 5.565 (S_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: 229 Temperature: 1.150000 Total energy: -463.265507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.265507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.085638 (E_RNA) where: Base-Base interactions energy: -335.352 where: short stacking energy: -135.023 Base-Backbone interact. energy: -0.146 local terms energy: -132.587421 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 4.820 (S_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: 229 Temperature: 1.200000 Total energy: -479.222639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.222639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.499737 (E_RNA) where: Base-Base interactions energy: -331.525 where: short stacking energy: -135.020 Base-Backbone interact. energy: -0.724 local terms energy: -154.250578 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -45.985 Dist. restrs. and SS energy: 7.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -445.620583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.620583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.026151 (E_RNA) where: Base-Base interactions energy: -309.989 where: short stacking energy: -128.847 Base-Backbone interact. energy: -0.024 local terms energy: -143.012253 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 7.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -396.010070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.010070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.278774 (E_RNA) where: Base-Base interactions energy: -264.631 where: short stacking energy: -126.457 Base-Backbone interact. energy: -1.106 local terms energy: -133.541821 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 3.269 (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: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -357.444540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.444540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.594312 (E_RNA) where: Base-Base interactions energy: -241.255 where: short stacking energy: -105.166 Base-Backbone interact. energy: -0.654 local terms energy: -117.685404 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 2.150 (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: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -552.497518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.497518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.536570 (E_RNA) where: Base-Base interactions energy: -389.355 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.018 local terms energy: -169.163002 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 6.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -524.054090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.054090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.025369 (E_RNA) where: Base-Base interactions energy: -365.571 where: short stacking energy: -161.642 Base-Backbone interact. energy: -0.107 local terms energy: -164.347229 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -34.160 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 5.971 (S_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: 230 Temperature: 1.000000 Total energy: -520.243379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.243379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.733717 (E_RNA) where: Base-Base interactions energy: -373.790 where: short stacking energy: -151.433 Base-Backbone interact. energy: -0.127 local terms energy: -149.815808 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -41.654 Dist. restrs. and SS energy: 3.490 (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: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -506.146487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.146487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.250845 (E_RNA) where: Base-Base interactions energy: -356.093 where: short stacking energy: -159.232 Base-Backbone interact. energy: -0.002 local terms energy: -157.155860 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -469.571742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.571742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.334897 (E_RNA) where: Base-Base interactions energy: -340.312 where: short stacking energy: -129.367 Base-Backbone interact. energy: -0.776 local terms energy: -133.246649 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -461.143311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.143311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.941169 (E_RNA) where: Base-Base interactions energy: -309.467 where: short stacking energy: -142.485 Base-Backbone interact. energy: -0.615 local terms energy: -155.859516 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -46.842 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -463.288458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.288458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.861028 (E_RNA) where: Base-Base interactions energy: -319.822 where: short stacking energy: -113.641 Base-Backbone interact. energy: -0.416 local terms energy: -147.623705 where: bonds (distance) C4'-P energy: -30.591 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 4.573 (S_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: 230 Temperature: 1.250000 Total energy: -467.649613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.649613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.539935 (E_RNA) where: Base-Base interactions energy: -332.838 where: short stacking energy: -153.502 Base-Backbone interact. energy: -0.244 local terms energy: -140.457549 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 5.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -371.334126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.334126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.040105 (E_RNA) where: Base-Base interactions energy: -253.808 where: short stacking energy: -106.845 Base-Backbone interact. energy: 2.567 local terms energy: -122.799080 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -26.748 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -370.629255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.629255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.369154 (E_RNA) where: Base-Base interactions energy: -274.519 where: short stacking energy: -121.323 Base-Backbone interact. energy: 0.640 local terms energy: -98.490112 where: bonds (distance) C4'-P energy: -10.585 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -551.086539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.086539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.765130 (E_RNA) where: Base-Base interactions energy: -391.956 where: short stacking energy: -159.920 Base-Backbone interact. energy: -0.617 local terms energy: -165.192112 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -45.595 Dist. restrs. and SS energy: 6.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -534.996736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.996736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.201065 (E_RNA) where: Base-Base interactions energy: -373.881 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.795 local terms energy: -166.525168 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -48.190 Dist. restrs. and SS energy: 6.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -506.207887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.207887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.288886 (E_RNA) where: Base-Base interactions energy: -364.951 where: short stacking energy: -156.533 Base-Backbone interact. energy: -0.737 local terms energy: -145.601112 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -44.180 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -512.714335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.714335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.405913 (E_RNA) where: Base-Base interactions energy: -372.755 where: short stacking energy: -170.729 Base-Backbone interact. energy: -0.568 local terms energy: -147.082658 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 7.692 (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: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -469.930520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.930520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.073824 (E_RNA) where: Base-Base interactions energy: -329.230 where: short stacking energy: -133.404 Base-Backbone interact. energy: -1.785 local terms energy: -144.058693 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -41.795 Dist. restrs. and SS energy: 5.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -453.110250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.110250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.199086 (E_RNA) where: Base-Base interactions energy: -316.028 where: short stacking energy: -126.063 Base-Backbone interact. energy: 0.860 local terms energy: -144.031899 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -35.250 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 6.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -451.294405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.294405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.651456 (E_RNA) where: Base-Base interactions energy: -320.614 where: short stacking energy: -136.212 Base-Backbone interact. energy: -0.917 local terms energy: -139.119819 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 9.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -382.301718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.301718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.238668 (E_RNA) where: Base-Base interactions energy: -257.910 where: short stacking energy: -102.374 Base-Backbone interact. energy: -0.263 local terms energy: -127.066057 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 2.937 (S_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: 231 Temperature: 1.300000 Total energy: -427.822857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.822857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.948845 (E_RNA) where: Base-Base interactions energy: -306.366 where: short stacking energy: -119.438 Base-Backbone interact. energy: -1.204 local terms energy: -126.378650 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 6.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -367.306618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.306618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.558538 (E_RNA) where: Base-Base interactions energy: -249.680 where: short stacking energy: -96.126 Base-Backbone interact. energy: -0.841 local terms energy: -119.037715 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -30.036 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -526.023764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.023764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.598510 (E_RNA) where: Base-Base interactions energy: -379.026 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.056 local terms energy: -154.517138 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -526.503930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.503930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.737121 (E_RNA) where: Base-Base interactions energy: -370.539 where: short stacking energy: -167.582 Base-Backbone interact. energy: -0.001 local terms energy: -162.196764 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 6.233 (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: 232 Temperature: 1.000000 Total energy: -516.358524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.358524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.494823 (E_RNA) where: Base-Base interactions energy: -363.985 where: short stacking energy: -168.823 Base-Backbone interact. energy: -0.987 local terms energy: -158.522724 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 7.136 (S_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: 232 Temperature: 1.050000 Total energy: -486.375453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.375453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.089219 (E_RNA) where: Base-Base interactions energy: -354.807 where: short stacking energy: -140.983 Base-Backbone interact. energy: -0.338 local terms energy: -138.944107 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -29.083 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 7.714 (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: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -466.652664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.652664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.207427 (E_RNA) where: Base-Base interactions energy: -334.264 where: short stacking energy: -146.273 Base-Backbone interact. energy: 0.724 local terms energy: -137.667934 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -39.229 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -471.509315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.509315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.523519 (E_RNA) where: Base-Base interactions energy: -335.043 where: short stacking energy: -144.004 Base-Backbone interact. energy: -0.068 local terms energy: -144.412499 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -41.792 Dist. restrs. and SS energy: 8.014 (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: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -457.549371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.549371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.658255 (E_RNA) where: Base-Base interactions energy: -310.699 where: short stacking energy: -140.542 Base-Backbone interact. energy: -0.127 local terms energy: -152.831969 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -43.443 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -400.196704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.196704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.255881 (E_RNA) where: Base-Base interactions energy: -278.602 where: short stacking energy: -112.096 Base-Backbone interact. energy: -1.102 local terms energy: -123.551384 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -27.915 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -412.244835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.244835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.571916 (E_RNA) where: Base-Base interactions energy: -285.894 where: short stacking energy: -123.829 Base-Backbone interact. energy: -0.331 local terms energy: -129.346316 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -38.389 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -419.543663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.543663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.722941 (E_RNA) where: Base-Base interactions energy: -291.595 where: short stacking energy: -121.889 Base-Backbone interact. energy: -0.202 local terms energy: -131.925951 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -40.204 Dist. restrs. and SS energy: 4.179 (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: 233 Temperature: 0.900000 Total energy: -529.616485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.616485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.188430 (E_RNA) where: Base-Base interactions energy: -367.469 where: short stacking energy: -175.349 Base-Backbone interact. energy: -0.003 local terms energy: -167.716567 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -35.855 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -528.686851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.686851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.949760 (E_RNA) where: Base-Base interactions energy: -380.202 where: short stacking energy: -157.949 Base-Backbone interact. energy: -0.543 local terms energy: -154.203870 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -41.057 Dist. restrs. and SS energy: 6.263 (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: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -512.754309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.754309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.097785 (E_RNA) where: Base-Base interactions energy: -352.577 where: short stacking energy: -141.967 Base-Backbone interact. energy: -0.101 local terms energy: -164.418863 where: bonds (distance) C4'-P energy: -36.341 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 4.343 (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: 9 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -490.764200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.764200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.359039 (E_RNA) where: Base-Base interactions energy: -340.430 where: short stacking energy: -139.293 Base-Backbone interact. energy: -0.410 local terms energy: -153.518565 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 3.595 (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: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -480.040919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.040919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.913418 (E_RNA) where: Base-Base interactions energy: -335.431 where: short stacking energy: -136.093 Base-Backbone interact. energy: -0.231 local terms energy: -148.251725 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. 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: -474.174212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.174212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.772354 (E_RNA) where: Base-Base interactions energy: -337.952 where: short stacking energy: -135.403 Base-Backbone interact. energy: -0.235 local terms energy: -140.585285 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -458.146398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.146398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.493579 (E_RNA) where: Base-Base interactions energy: -322.513 where: short stacking energy: -140.563 Base-Backbone interact. energy: -0.617 local terms energy: -141.362859 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -30.154 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -43.290 Dist. restrs. and SS energy: 6.347 (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: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -414.976114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.976114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.911669 (E_RNA) where: Base-Base interactions energy: -280.192 where: short stacking energy: -118.367 Base-Backbone interact. energy: 0.707 local terms energy: -137.426527 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 1.936 (S_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: 233 Temperature: 1.300000 Total energy: -387.189829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.189829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.195645 (E_RNA) where: Base-Base interactions energy: -253.179 where: short stacking energy: -109.038 Base-Backbone interact. energy: -1.497 local terms energy: -133.519739 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -32.629 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: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -395.330556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.330556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.776725 (E_RNA) where: Base-Base interactions energy: -280.355 where: short stacking energy: -121.031 Base-Backbone interact. energy: -0.037 local terms energy: -116.384589 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -538.524279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.524279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.768532 (E_RNA) where: Base-Base interactions energy: -381.531 where: short stacking energy: -168.448 Base-Backbone interact. energy: -0.205 local terms energy: -163.033037 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -33.446 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -529.903315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.903315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.565858 (E_RNA) where: Base-Base interactions energy: -383.107 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.136 local terms energy: -152.322848 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -44.748 Dist. restrs. and SS energy: 5.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -517.916017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.916017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.923513 (E_RNA) where: Base-Base interactions energy: -366.506 where: short stacking energy: -167.188 Base-Backbone interact. energy: -0.719 local terms energy: -157.697941 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 7.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -494.418666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.418666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.757583 (E_RNA) where: Base-Base interactions energy: -347.177 where: short stacking energy: -137.157 Base-Backbone interact. energy: -0.265 local terms energy: -153.316317 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -35.719 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 6.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -500.480941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.480941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.528054 (E_RNA) where: Base-Base interactions energy: -355.985 where: short stacking energy: -153.186 Base-Backbone interact. energy: -1.285 local terms energy: -150.258382 where: bonds (distance) C4'-P energy: -28.581 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -42.773 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -471.442126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.442126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.256490 (E_RNA) where: Base-Base interactions energy: -331.834 where: short stacking energy: -135.892 Base-Backbone interact. energy: -0.125 local terms energy: -143.296946 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 3.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -446.959806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.959806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.256590 (E_RNA) where: Base-Base interactions energy: -312.930 where: short stacking energy: -122.367 Base-Backbone interact. energy: 0.110 local terms energy: -138.436562 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -399.940480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.940480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.227099 (E_RNA) where: Base-Base interactions energy: -276.611 where: short stacking energy: -106.505 Base-Backbone interact. energy: 0.060 local terms energy: -125.676174 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -27.695 Dist. restrs. and SS energy: 2.287 (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: 234 Temperature: 1.300000 Total energy: -390.916116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.916116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.550254 (E_RNA) where: Base-Base interactions energy: -269.961 where: short stacking energy: -119.017 Base-Backbone interact. energy: -0.359 local terms energy: -124.229883 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -30.242 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -353.560431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.560431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.269282 (E_RNA) where: Base-Base interactions energy: -257.737 where: short stacking energy: -109.841 Base-Backbone interact. energy: 0.825 local terms energy: -103.357081 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 6.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -537.468014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.468014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.994486 (E_RNA) where: Base-Base interactions energy: -385.985 where: short stacking energy: -156.440 Base-Backbone interact. energy: -0.702 local terms energy: -156.307910 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -43.145 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -537.887404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.887404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.960550 (E_RNA) where: Base-Base interactions energy: -382.705 where: short stacking energy: -168.096 Base-Backbone interact. energy: -1.248 local terms energy: -161.006612 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -46.669 Dist. restrs. and SS energy: 7.073 (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: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -523.957567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.957567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.721674 (E_RNA) where: Base-Base interactions energy: -377.356 where: short stacking energy: -156.625 Base-Backbone interact. energy: -0.226 local terms energy: -151.139735 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -34.145 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -47.389 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. 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: -524.750465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.750465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.679925 (E_RNA) where: Base-Base interactions energy: -361.737 where: short stacking energy: -156.410 Base-Backbone interact. energy: -0.008 local terms energy: -168.934592 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 5.929 (S_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: 235 Temperature: 1.100000 Total energy: -494.460752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.460752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.939113 (E_RNA) where: Base-Base interactions energy: -347.236 where: short stacking energy: -148.423 Base-Backbone interact. energy: 0.879 local terms energy: -154.581907 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 6.478 (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: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -458.388688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.388688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.155056 (E_RNA) where: Base-Base interactions energy: -317.048 where: short stacking energy: -133.463 Base-Backbone interact. energy: -1.481 local terms energy: -146.625278 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 6.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -448.041240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.041240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.056726 (E_RNA) where: Base-Base interactions energy: -316.931 where: short stacking energy: -141.159 Base-Backbone interact. energy: -0.607 local terms energy: -136.519673 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -23.625 tors. eta vs tors. theta energy: -40.894 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -402.001219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.001219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.491183 (E_RNA) where: Base-Base interactions energy: -285.066 where: short stacking energy: -123.032 Base-Backbone interact. energy: -0.897 local terms energy: -121.527615 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -29.473 Dist. restrs. and SS energy: 5.490 (S_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: -386.930392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.930392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.049493 (E_RNA) where: Base-Base interactions energy: -271.729 where: short stacking energy: -106.473 Base-Backbone interact. energy: -0.283 local terms energy: -116.037497 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -25.840 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -355.052509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.052509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.949936 (E_RNA) where: Base-Base interactions energy: -240.479 where: short stacking energy: -97.585 Base-Backbone interact. energy: -1.514 local terms energy: -115.956859 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -22.952 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -539.553811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.553811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.989342 (E_RNA) where: Base-Base interactions energy: -382.493 where: short stacking energy: -157.536 Base-Backbone interact. energy: -0.217 local terms energy: -162.279387 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -32.167 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. 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: -537.606859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.606859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.715516 (E_RNA) where: Base-Base interactions energy: -378.672 where: short stacking energy: -164.703 Base-Backbone interact. energy: -0.121 local terms energy: -164.923077 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -50.160 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -498.271470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.271470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.305546 (E_RNA) where: Base-Base interactions energy: -344.128 where: short stacking energy: -140.490 Base-Backbone interact. energy: -0.181 local terms energy: -157.996049 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -503.169582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.169582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.898363 (E_RNA) where: Base-Base interactions energy: -363.014 where: short stacking energy: -152.041 Base-Backbone interact. energy: 0.692 local terms energy: -147.577161 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 6.729 (S_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: 236 Temperature: 1.100000 Total energy: -493.073395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.073395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.324345 (E_RNA) where: Base-Base interactions energy: -350.620 where: short stacking energy: -140.652 Base-Backbone interact. energy: -0.166 local terms energy: -146.537699 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -34.377 Dist. restrs. and SS energy: 4.251 (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: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -468.389966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.389966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.633059 (E_RNA) where: Base-Base interactions energy: -331.578 where: short stacking energy: -127.834 Base-Backbone interact. energy: -0.872 local terms energy: -140.182920 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -37.158 Dist. restrs. and SS energy: 4.243 (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: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -430.530558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.530558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.372690 (E_RNA) where: Base-Base interactions energy: -287.021 where: short stacking energy: -124.201 Base-Backbone interact. energy: -0.086 local terms energy: -145.266309 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -40.335 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -414.241884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.241884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.779711 (E_RNA) where: Base-Base interactions energy: -296.257 where: short stacking energy: -122.570 Base-Backbone interact. energy: -1.215 local terms energy: -117.307318 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -26.345 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: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -391.136160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.136160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.047071 (E_RNA) where: Base-Base interactions energy: -272.067 where: short stacking energy: -110.394 Base-Backbone interact. energy: -0.037 local terms energy: -121.943209 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 2.911 (S_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: 236 Temperature: 1.350000 Total energy: -377.423926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.423926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.441187 (E_RNA) where: Base-Base interactions energy: -258.927 where: short stacking energy: -114.226 Base-Backbone interact. energy: -0.051 local terms energy: -119.463479 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -529.657958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.657958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.918333 (E_RNA) where: Base-Base interactions energy: -381.649 where: short stacking energy: -158.606 Base-Backbone interact. energy: -0.195 local terms energy: -154.074923 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 6.260 (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: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -541.697051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.697051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.862566 (E_RNA) where: Base-Base interactions energy: -382.896 where: short stacking energy: -160.770 Base-Backbone interact. energy: -0.259 local terms energy: -163.707651 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -34.584 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -505.313426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.313426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.715666 (E_RNA) where: Base-Base interactions energy: -357.978 where: short stacking energy: -134.617 Base-Backbone interact. energy: -0.857 local terms energy: -153.881398 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 7.402 (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: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -508.124160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.124160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.423063 (E_RNA) where: Base-Base interactions energy: -362.224 where: short stacking energy: -147.085 Base-Backbone interact. energy: -0.701 local terms energy: -151.497604 where: bonds (distance) C4'-P energy: -31.323 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 6.299 (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: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -490.088313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.088313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.174106 (E_RNA) where: Base-Base interactions energy: -350.896 where: short stacking energy: -142.468 Base-Backbone interact. energy: -0.058 local terms energy: -147.220568 where: bonds (distance) C4'-P energy: -24.108 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -44.393 Dist. restrs. and SS energy: 8.086 (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: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -444.886709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.886709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.461071 (E_RNA) where: Base-Base interactions energy: -304.634 where: short stacking energy: -128.505 Base-Backbone interact. energy: -0.237 local terms energy: -146.590615 where: bonds (distance) C4'-P energy: -33.634 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 6.574 (S_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: 237 Temperature: 1.200000 Total energy: -465.684658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.684658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.416249 (E_RNA) where: Base-Base interactions energy: -333.465 where: short stacking energy: -137.742 Base-Backbone interact. energy: -0.148 local terms energy: -136.803012 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -39.195 Dist. restrs. and SS energy: 4.732 (S_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: 237 Temperature: 1.250000 Total energy: -419.214762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.214762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.374404 (E_RNA) where: Base-Base interactions energy: -297.322 where: short stacking energy: -130.109 Base-Backbone interact. energy: -0.284 local terms energy: -122.768525 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -387.265221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.265221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.299207 (E_RNA) where: Base-Base interactions energy: -251.814 where: short stacking energy: -114.913 Base-Backbone interact. energy: -0.215 local terms energy: -138.269884 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -28.377 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -30.818 Dist. restrs. and SS energy: 3.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -391.239746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.239746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.804311 (E_RNA) where: Base-Base interactions energy: -271.360 where: short stacking energy: -106.108 Base-Backbone interact. energy: -1.573 local terms energy: -118.872095 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -31.483 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -21.227 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: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -548.683887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.683887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.136348 (E_RNA) where: Base-Base interactions energy: -387.376 where: short stacking energy: -162.746 Base-Backbone interact. energy: -0.177 local terms energy: -168.583539 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: 7.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -537.245656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.245656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.121732 (E_RNA) where: Base-Base interactions energy: -387.449 where: short stacking energy: -156.044 Base-Backbone interact. energy: -0.487 local terms energy: -153.186036 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -46.875 Dist. restrs. and SS energy: 3.876 (S_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: 238 Temperature: 1.000000 Total energy: -523.200880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.200880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.232922 (E_RNA) where: Base-Base interactions energy: -366.749 where: short stacking energy: -151.353 Base-Backbone interact. energy: -0.298 local terms energy: -161.186513 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -44.894 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -480.692718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.692718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.348727 (E_RNA) where: Base-Base interactions energy: -342.407 where: short stacking energy: -150.751 Base-Backbone interact. energy: -0.807 local terms energy: -144.135094 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 6.656 (S_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: -490.495058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.495058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.310467 (E_RNA) where: Base-Base interactions energy: -339.134 where: short stacking energy: -142.572 Base-Backbone interact. energy: -0.565 local terms energy: -155.612207 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: 4.815 (S_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: -476.212022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.212022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.902021 (E_RNA) where: Base-Base interactions energy: -347.134 where: short stacking energy: -146.845 Base-Backbone interact. energy: -0.205 local terms energy: -137.562261 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -46.759 Dist. restrs. and SS energy: 8.690 (S_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: 238 Temperature: 1.200000 Total energy: -458.434646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.434646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.516945 (E_RNA) where: Base-Base interactions energy: -327.118 where: short stacking energy: -134.857 Base-Backbone interact. energy: 0.911 local terms energy: -137.310069 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -418.722091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.722091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.696881 (E_RNA) where: Base-Base interactions energy: -278.480 where: short stacking energy: -120.824 Base-Backbone interact. energy: -1.794 local terms energy: -139.422991 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -30.753 Dist. restrs. and SS energy: 0.975 (S_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: 238 Temperature: 1.300000 Total energy: -399.319318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.319318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.380463 (E_RNA) where: Base-Base interactions energy: -270.946 where: short stacking energy: -119.455 Base-Backbone interact. energy: -0.156 local terms energy: -130.277989 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -29.463 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -367.147531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.147531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.947649 (E_RNA) where: Base-Base interactions energy: -249.630 where: short stacking energy: -102.802 Base-Backbone interact. energy: -0.267 local terms energy: -121.051084 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -539.305478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.305478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.611441 (E_RNA) where: Base-Base interactions energy: -388.915 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.460 local terms energy: -157.236520 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -46.300 Dist. restrs. and SS energy: 7.306 (S_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: 239 Temperature: 0.950000 Total energy: -532.837694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.837694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.462652 (E_RNA) where: Base-Base interactions energy: -380.450 where: short stacking energy: -154.851 Base-Backbone interact. energy: -0.837 local terms energy: -157.175138 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -529.095216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.095216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.107189 (E_RNA) where: Base-Base interactions energy: -377.888 where: short stacking energy: -157.932 Base-Backbone interact. energy: -0.732 local terms energy: -155.486744 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -49.203 Dist. restrs. and SS energy: 5.012 (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: 239 Temperature: 1.050000 Total energy: -491.880845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.880845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.988409 (E_RNA) where: Base-Base interactions energy: -345.331 where: short stacking energy: -152.638 Base-Backbone interact. energy: -0.145 local terms energy: -154.512208 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -31.265 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -42.233 Dist. restrs. and SS energy: 8.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -490.352459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.352459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.418908 (E_RNA) where: Base-Base interactions energy: -348.484 where: short stacking energy: -143.886 Base-Backbone interact. energy: -0.069 local terms energy: -146.866469 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -34.049 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 5.066 (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: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -460.402019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.402019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.952824 (E_RNA) where: Base-Base interactions energy: -337.176 where: short stacking energy: -134.091 Base-Backbone interact. energy: 0.235 local terms energy: -131.011543 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 7.551 (S_DIST_RNA) chem. 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: -469.442408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.442408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.697922 (E_RNA) where: Base-Base interactions energy: -335.526 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.304 local terms energy: -139.867383 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -45.621 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -403.702912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.702912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.888860 (E_RNA) where: Base-Base interactions energy: -265.064 where: short stacking energy: -119.059 Base-Backbone interact. energy: -0.708 local terms energy: -141.117467 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 3.186 (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: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -358.514903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.514903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.452654 (E_RNA) where: Base-Base interactions energy: -244.521 where: short stacking energy: -94.283 Base-Backbone interact. energy: -2.020 local terms energy: -115.912019 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -22.405 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -357.607442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.607442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.140191 (E_RNA) where: Base-Base interactions energy: -242.728 where: short stacking energy: -106.462 Base-Backbone interact. energy: -0.109 local terms energy: -119.303361 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 4.533 (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: 240 Temperature: 0.900000 Total energy: -546.584833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.584833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.321288 (E_RNA) where: Base-Base interactions energy: -388.064 where: short stacking energy: -165.740 Base-Backbone interact. energy: -0.274 local terms energy: -164.983036 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 6.736 (S_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: 240 Temperature: 0.950000 Total energy: -530.126700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.126700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.580226 (E_RNA) where: Base-Base interactions energy: -379.214 where: short stacking energy: -151.001 Base-Backbone interact. energy: -0.167 local terms energy: -156.198789 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 5.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -520.980127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.980127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.516041 (E_RNA) where: Base-Base interactions energy: -366.910 where: short stacking energy: -156.180 Base-Backbone interact. energy: -0.109 local terms energy: -160.496987 where: bonds (distance) C4'-P energy: -28.685 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 6.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -501.256106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.256106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.739420 (E_RNA) where: Base-Base interactions energy: -342.776 where: short stacking energy: -149.731 Base-Backbone interact. energy: -1.629 local terms energy: -162.333770 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -31.856 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -43.807 Dist. restrs. and SS energy: 5.483 (S_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: 240 Temperature: 1.100000 Total energy: -467.355458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.355458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.378783 (E_RNA) where: Base-Base interactions energy: -326.518 where: short stacking energy: -139.010 Base-Backbone interact. energy: -0.127 local terms energy: -145.733876 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -40.591 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -458.050979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.050979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.736550 (E_RNA) where: Base-Base interactions energy: -323.148 where: short stacking energy: -140.121 Base-Backbone interact. energy: -0.006 local terms energy: -139.582762 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -451.597294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.597294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.221411 (E_RNA) where: Base-Base interactions energy: -341.271 where: short stacking energy: -129.670 Base-Backbone interact. energy: -0.273 local terms energy: -117.677377 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 7.624 (S_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: 240 Temperature: 1.250000 Total energy: -408.872107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.872107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.663052 (E_RNA) where: Base-Base interactions energy: -286.908 where: short stacking energy: -111.956 Base-Backbone interact. energy: -0.871 local terms energy: -123.884262 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 2.791 (S_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: 240 Temperature: 1.300000 Total energy: -368.543054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.543054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.848804 (E_RNA) where: Base-Base interactions energy: -269.374 where: short stacking energy: -102.230 Base-Backbone interact. energy: -0.641 local terms energy: -102.833265 where: bonds (distance) C4'-P energy: -10.230 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -22.965 Dist. restrs. and SS energy: 4.306 (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: 240 Temperature: 1.350000 Total energy: -360.435671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.435671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.385300 (E_RNA) where: Base-Base interactions energy: -250.642 where: short stacking energy: -106.825 Base-Backbone interact. energy: -1.430 local terms energy: -112.313242 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -30.956 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -542.306757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.306757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.667776 (E_RNA) where: Base-Base interactions energy: -387.362 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.739 local terms energy: -158.567310 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -44.344 Dist. restrs. and SS energy: 4.361 (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: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -533.241529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.241529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.363968 (E_RNA) where: Base-Base interactions energy: -384.352 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.798 local terms energy: -154.213612 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 6.122 (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: 241 Temperature: 1.000000 Total energy: -508.808287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.808287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.717315 (E_RNA) where: Base-Base interactions energy: -347.713 where: short stacking energy: -156.739 Base-Backbone interact. energy: -0.544 local terms energy: -165.460406 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -486.061475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.061475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.019247 (E_RNA) where: Base-Base interactions energy: -338.158 where: short stacking energy: -149.353 Base-Backbone interact. energy: -0.331 local terms energy: -152.529878 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 4.958 (S_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: -469.334906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.334906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.618641 (E_RNA) where: Base-Base interactions energy: -328.807 where: short stacking energy: -129.889 Base-Backbone interact. energy: -0.668 local terms energy: -144.143083 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 4.284 (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: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -457.763964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.763964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.292589 (E_RNA) where: Base-Base interactions energy: -331.077 where: short stacking energy: -133.187 Base-Backbone interact. energy: -0.554 local terms energy: -131.660941 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 5.529 (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: 3 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -433.219956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.219956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.377847 (E_RNA) where: Base-Base interactions energy: -320.832 where: short stacking energy: -130.312 Base-Backbone interact. energy: -0.229 local terms energy: -118.316891 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 6.158 (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: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -388.195345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.195345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.991908 (E_RNA) where: Base-Base interactions energy: -280.438 where: short stacking energy: -107.266 Base-Backbone interact. energy: -0.215 local terms energy: -112.338615 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -21.082 Dist. restrs. and SS energy: 4.797 (S_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: 241 Temperature: 1.300000 Total energy: -386.976319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.976319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.715063 (E_RNA) where: Base-Base interactions energy: -265.260 where: short stacking energy: -110.052 Base-Backbone interact. energy: -0.787 local terms energy: -123.668009 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -26.669 Dist. restrs. and SS energy: 2.739 (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: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -351.679150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.679150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.665543 (E_RNA) where: Base-Base interactions energy: -235.843 where: short stacking energy: -91.606 Base-Backbone interact. energy: -0.335 local terms energy: -118.488106 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 2.986 (S_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: 242 Temperature: 0.900000 Total energy: -548.819244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.819244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.798786 (E_RNA) where: Base-Base interactions energy: -386.757 where: short stacking energy: -152.262 Base-Backbone interact. energy: -0.246 local terms energy: -166.796101 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -33.609 flat angles C4'-P-C4' energy: -36.118 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -45.899 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -542.875597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.875597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.543944 (E_RNA) where: Base-Base interactions energy: -385.493 where: short stacking energy: -158.186 Base-Backbone interact. energy: -0.130 local terms energy: -162.921540 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -32.100 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. 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: -513.870519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.870519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.542174 (E_RNA) where: Base-Base interactions energy: -364.787 where: short stacking energy: -157.654 Base-Backbone interact. energy: -0.033 local terms energy: -153.721723 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -46.165 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -491.678599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.678599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.379344 (E_RNA) where: Base-Base interactions energy: -344.375 where: short stacking energy: -156.966 Base-Backbone interact. energy: -0.106 local terms energy: -153.898780 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 6.701 (S_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: 242 Temperature: 1.100000 Total energy: -469.982969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.982969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.605172 (E_RNA) where: Base-Base interactions energy: -328.411 where: short stacking energy: -148.505 Base-Backbone interact. energy: 0.618 local terms energy: -148.811728 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 6.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -457.867508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.867508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.572545 (E_RNA) where: Base-Base interactions energy: -324.063 where: short stacking energy: -131.690 Base-Backbone interact. energy: -0.178 local terms energy: -138.331646 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -452.675877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.675877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.216366 (E_RNA) where: Base-Base interactions energy: -321.272 where: short stacking energy: -130.365 Base-Backbone interact. energy: -0.160 local terms energy: -136.784393 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 5.540 (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: 242 Temperature: 1.250000 Total energy: -441.862695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.862695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.195862 (E_RNA) where: Base-Base interactions energy: -311.782 where: short stacking energy: -132.209 Base-Backbone interact. energy: -1.008 local terms energy: -132.406059 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -19.130 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -383.814882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.814882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.696243 (E_RNA) where: Base-Base interactions energy: -264.457 where: short stacking energy: -122.409 Base-Backbone interact. energy: -1.265 local terms energy: -119.974208 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -33.740 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -343.486064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.486064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.750914 (E_RNA) where: Base-Base interactions energy: -233.358 where: short stacking energy: -103.112 Base-Backbone interact. energy: -0.557 local terms energy: -115.835811 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 6.265 (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: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -538.890017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.890017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.542549 (E_RNA) where: Base-Base interactions energy: -384.644 where: short stacking energy: -154.253 Base-Backbone interact. energy: -0.346 local terms energy: -160.552384 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. 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: -530.219659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.219659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.371058 (E_RNA) where: Base-Base interactions energy: -366.673 where: short stacking energy: -150.545 Base-Backbone interact. energy: -1.142 local terms energy: -166.556025 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -531.120946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.120946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.085167 (E_RNA) where: Base-Base interactions energy: -383.901 where: short stacking energy: -150.519 Base-Backbone interact. energy: -1.801 local terms energy: -151.383824 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 5.964 (S_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: 243 Temperature: 1.050000 Total energy: -507.096646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.096646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.535672 (E_RNA) where: Base-Base interactions energy: -363.415 where: short stacking energy: -143.178 Base-Backbone interact. energy: -0.260 local terms energy: -146.859915 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -475.448815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.448815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.553673 (E_RNA) where: Base-Base interactions energy: -325.240 where: short stacking energy: -146.224 Base-Backbone interact. energy: -0.315 local terms energy: -153.999096 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -32.862 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -44.746 Dist. restrs. and SS energy: 4.105 (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: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -475.073611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.073611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.050676 (E_RNA) where: Base-Base interactions energy: -336.452 where: short stacking energy: -135.305 Base-Backbone interact. energy: -0.414 local terms energy: -143.184188 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -34.404 Dist. restrs. and SS energy: 4.977 (S_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: -455.131339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.131339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.741289 (E_RNA) where: Base-Base interactions energy: -315.475 where: short stacking energy: -140.054 Base-Backbone interact. energy: 0.811 local terms energy: -148.076979 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: 7.610 (S_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: 243 Temperature: 1.250000 Total energy: -449.176580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.176580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.624725 (E_RNA) where: Base-Base interactions energy: -309.850 where: short stacking energy: -143.750 Base-Backbone interact. energy: -0.108 local terms energy: -144.666738 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -33.727 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 5.448 (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: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -366.989784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.989784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.266646 (E_RNA) where: Base-Base interactions energy: -247.368 where: short stacking energy: -97.308 Base-Backbone interact. energy: -0.599 local terms energy: -120.299620 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -23.173 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -25.083 Dist. restrs. and SS energy: 1.277 (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: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -318.223461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.223461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.384711 (E_RNA) where: Base-Base interactions energy: -223.874 where: short stacking energy: -100.204 Base-Backbone interact. energy: -0.146 local terms energy: -97.365507 where: bonds (distance) C4'-P energy: -10.184 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -17.419 Dist. restrs. and SS energy: 3.161 (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: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -536.927579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.927579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.618353 (E_RNA) where: Base-Base interactions energy: -382.283 where: short stacking energy: -151.985 Base-Backbone interact. energy: -0.320 local terms energy: -160.014682 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -530.483251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.483251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.943074 (E_RNA) where: Base-Base interactions energy: -378.702 where: short stacking energy: -147.506 Base-Backbone interact. energy: -0.919 local terms energy: -154.322671 where: bonds (distance) C4'-P energy: -31.998 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -30.391 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -44.360 Dist. restrs. and SS energy: 3.460 (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: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -523.521922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.521922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.418441 (E_RNA) where: Base-Base interactions energy: -370.286 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.175 local terms energy: -158.957962 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -35.195 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -40.652 Dist. restrs. and SS energy: 5.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -518.453880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.453880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.038427 (E_RNA) where: Base-Base interactions energy: -368.484 where: short stacking energy: -155.974 Base-Backbone interact. energy: -0.153 local terms energy: -155.400832 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 5.585 (S_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: -478.479314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.479314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.441720 (E_RNA) where: Base-Base interactions energy: -337.519 where: short stacking energy: -146.454 Base-Backbone interact. energy: -0.121 local terms energy: -146.801977 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -32.850 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: 5.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -461.353400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.353400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.051415 (E_RNA) where: Base-Base interactions energy: -323.872 where: short stacking energy: -137.637 Base-Backbone interact. energy: -0.202 local terms energy: -141.977250 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -448.160915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.160915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.858943 (E_RNA) where: Base-Base interactions energy: -310.104 where: short stacking energy: -133.702 Base-Backbone interact. energy: -0.346 local terms energy: -142.408168 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -43.708 Dist. restrs. and SS energy: 4.698 (S_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: 244 Temperature: 1.250000 Total energy: -434.624693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.624693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.440125 (E_RNA) where: Base-Base interactions energy: -306.585 where: short stacking energy: -133.987 Base-Backbone interact. energy: -0.912 local terms energy: -130.943142 where: bonds (distance) C4'-P energy: -14.540 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 3.815 (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: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -351.309131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.309131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.269728 (E_RNA) where: Base-Base interactions energy: -233.691 where: short stacking energy: -87.677 Base-Backbone interact. energy: -1.183 local terms energy: -119.395819 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -23.769 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -355.864590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.864590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.367188 (E_RNA) where: Base-Base interactions energy: -246.393 where: short stacking energy: -107.712 Base-Backbone interact. energy: -0.258 local terms energy: -112.715416 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: 3.503 (S_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: 245 Temperature: 0.900000 Total energy: -536.903241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.903241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.641164 (E_RNA) where: Base-Base interactions energy: -381.571 where: short stacking energy: -143.699 Base-Backbone interact. energy: -0.940 local terms energy: -158.130023 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -44.893 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -545.842046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.842046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.620111 (E_RNA) where: Base-Base interactions energy: -386.393 where: short stacking energy: -154.675 Base-Backbone interact. energy: 0.259 local terms energy: -164.486380 where: bonds (distance) C4'-P energy: -29.623 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -24.291 tors. eta vs tors. theta energy: -46.880 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -534.235658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.235658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.937035 (E_RNA) where: Base-Base interactions energy: -394.334 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.932 local terms energy: -144.670859 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 5.701 (S_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: 245 Temperature: 1.050000 Total energy: -513.830761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.830761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.604429 (E_RNA) where: Base-Base interactions energy: -355.680 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.098 local terms energy: -163.825586 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 5.774 (S_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: -479.916929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.916929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.623213 (E_RNA) where: Base-Base interactions energy: -335.415 where: short stacking energy: -143.360 Base-Backbone interact. energy: -0.107 local terms energy: -148.101634 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -451.065108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.065108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.606099 (E_RNA) where: Base-Base interactions energy: -317.855 where: short stacking energy: -132.212 Base-Backbone interact. energy: -1.707 local terms energy: -136.043787 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 4.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -456.489564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.489564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.550057 (E_RNA) where: Base-Base interactions energy: -322.326 where: short stacking energy: -149.191 Base-Backbone interact. energy: -0.216 local terms energy: -142.007743 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 8.060 (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: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -427.445209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.445209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.532211 (E_RNA) where: Base-Base interactions energy: -292.045 where: short stacking energy: -121.927 Base-Backbone interact. energy: -0.126 local terms energy: -141.361292 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -30.146 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -363.832238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.832238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.236116 (E_RNA) where: Base-Base interactions energy: -242.548 where: short stacking energy: -101.488 Base-Backbone interact. energy: -1.394 local terms energy: -124.295050 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 4.404 (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: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -345.965692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.965692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.763565 (E_RNA) where: Base-Base interactions energy: -238.563 where: short stacking energy: -98.272 Base-Backbone interact. energy: -0.363 local terms energy: -109.838175 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -23.116 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -536.226409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.226409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.829869 (E_RNA) where: Base-Base interactions energy: -379.655 where: short stacking energy: -152.288 Base-Backbone interact. energy: -0.267 local terms energy: -160.908013 where: bonds (distance) C4'-P energy: -31.737 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. 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: -544.683022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.683022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.920820 (E_RNA) where: Base-Base interactions energy: -379.350 where: short stacking energy: -158.544 Base-Backbone interact. energy: -1.202 local terms energy: -168.368256 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 4.238 (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: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -520.535182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.535182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.176985 (E_RNA) where: Base-Base interactions energy: -362.809 where: short stacking energy: -148.954 Base-Backbone interact. energy: -0.038 local terms energy: -160.330108 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 2.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -516.243229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.243229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.761838 (E_RNA) where: Base-Base interactions energy: -365.964 where: short stacking energy: -141.746 Base-Backbone interact. energy: -1.729 local terms energy: -153.068571 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -38.339 Dist. restrs. and SS energy: 4.519 (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: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -470.347630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.347630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.614455 (E_RNA) where: Base-Base interactions energy: -330.427 where: short stacking energy: -142.457 Base-Backbone interact. energy: -0.218 local terms energy: -143.969144 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 4.267 (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: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -484.277973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.277973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.667364 (E_RNA) where: Base-Base interactions energy: -347.378 where: short stacking energy: -137.439 Base-Backbone interact. energy: 0.119 local terms energy: -143.408970 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 6.389 (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: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -442.039876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.039876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.833759 (E_RNA) where: Base-Base interactions energy: -308.576 where: short stacking energy: -136.655 Base-Backbone interact. energy: -1.352 local terms energy: -137.905438 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -446.495014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.495014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.451105 (E_RNA) where: Base-Base interactions energy: -317.981 where: short stacking energy: -132.791 Base-Backbone interact. energy: 2.719 local terms energy: -136.189426 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -33.990 Dist. restrs. and SS energy: 4.956 (S_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: 246 Temperature: 1.300000 Total energy: -345.055278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.055278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.519248 (E_RNA) where: Base-Base interactions energy: -243.809 where: short stacking energy: -100.519 Base-Backbone interact. energy: -0.205 local terms energy: -105.504586 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -24.925 Dist. restrs. and SS energy: 4.464 (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: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -334.438944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.438944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.908824 (E_RNA) where: Base-Base interactions energy: -222.842 where: short stacking energy: -96.229 Base-Backbone interact. energy: -1.408 local terms energy: -112.658724 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -17.314 Dist. restrs. and SS energy: 2.470 (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: 9 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -543.243193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.243193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.463687 (E_RNA) where: Base-Base interactions energy: -391.166 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.164 local terms energy: -158.133671 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -45.433 Dist. restrs. and SS energy: 6.220 (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: 247 Temperature: 0.950000 Total energy: -533.874020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.874020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.560004 (E_RNA) where: Base-Base interactions energy: -373.287 where: short stacking energy: -157.060 Base-Backbone interact. energy: -0.135 local terms energy: -165.137971 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -35.511 flat angles C4'-P-C4' energy: -35.773 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. 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: -522.966417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.966417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.889203 (E_RNA) where: Base-Base interactions energy: -360.480 where: short stacking energy: -154.089 Base-Backbone interact. energy: -0.282 local terms energy: -169.126690 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -33.665 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 6.923 (S_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: 247 Temperature: 1.050000 Total energy: -512.986839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.986839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.450201 (E_RNA) where: Base-Base interactions energy: -365.437 where: short stacking energy: -149.472 Base-Backbone interact. energy: -0.136 local terms energy: -154.877020 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -45.185 Dist. restrs. and SS energy: 7.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -479.055706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.055706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.270528 (E_RNA) where: Base-Base interactions energy: -346.793 where: short stacking energy: -153.680 Base-Backbone interact. energy: -0.678 local terms energy: -136.799393 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -45.833 Dist. restrs. and SS energy: 5.215 (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: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -475.297544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.297544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.560159 (E_RNA) where: Base-Base interactions energy: -339.554 where: short stacking energy: -144.668 Base-Backbone interact. energy: -0.136 local terms energy: -140.870248 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -34.987 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 5.263 (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: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -450.398795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.398795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.370526 (E_RNA) where: Base-Base interactions energy: -324.808 where: short stacking energy: -123.950 Base-Backbone interact. energy: -0.738 local terms energy: -129.824577 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 4.972 (S_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: 247 Temperature: 1.250000 Total energy: -372.870541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.870541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.386543 (E_RNA) where: Base-Base interactions energy: -245.541 where: short stacking energy: -99.777 Base-Backbone interact. energy: -0.963 local terms energy: -130.882672 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -435.901998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.901998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.806634 (E_RNA) where: Base-Base interactions energy: -307.048 where: short stacking energy: -129.929 Base-Backbone interact. energy: -0.124 local terms energy: -133.634794 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -323.041287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.041287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.880004 (E_RNA) where: Base-Base interactions energy: -221.515 where: short stacking energy: -88.328 Base-Backbone interact. energy: -0.695 local terms energy: -106.669307 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -17.280 Dist. restrs. and SS energy: 5.839 (S_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: 248 Temperature: 0.900000 Total energy: -541.189340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.189340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.026887 (E_RNA) where: Base-Base interactions energy: -383.466 where: short stacking energy: -151.363 Base-Backbone interact. energy: -0.227 local terms energy: -161.333842 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 3.838 (S_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: 248 Temperature: 0.950000 Total energy: -529.638068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.638068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.862722 (E_RNA) where: Base-Base interactions energy: -374.085 where: short stacking energy: -163.654 Base-Backbone interact. energy: -0.688 local terms energy: -162.089513 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -48.760 Dist. restrs. and SS energy: 7.225 (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: 248 Temperature: 1.000000 Total energy: -516.188575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.188575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.824555 (E_RNA) where: Base-Base interactions energy: -366.224 where: short stacking energy: -144.630 Base-Backbone interact. energy: -0.956 local terms energy: -156.644245 where: bonds (distance) C4'-P energy: -34.709 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -45.151 Dist. restrs. and SS energy: 7.636 (S_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: 248 Temperature: 1.050000 Total energy: -511.682171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.682171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.045572 (E_RNA) where: Base-Base interactions energy: -364.526 where: short stacking energy: -147.529 Base-Backbone interact. energy: -0.763 local terms energy: -154.755995 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -33.431 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -44.666 Dist. restrs. and SS energy: 8.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -467.703556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.703556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.480795 (E_RNA) where: Base-Base interactions energy: -331.939 where: short stacking energy: -141.275 Base-Backbone interact. energy: -0.233 local terms energy: -143.308701 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 7.777 (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: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -458.448815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.448815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.226133 (E_RNA) where: Base-Base interactions energy: -323.444 where: short stacking energy: -130.105 Base-Backbone interact. energy: -1.210 local terms energy: -139.572105 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -40.851 Dist. restrs. and SS energy: 5.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -454.050381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.050381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.901685 (E_RNA) where: Base-Base interactions energy: -312.714 where: short stacking energy: -138.969 Base-Backbone interact. energy: -1.448 local terms energy: -146.739526 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 6.851 (S_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: 248 Temperature: 1.250000 Total energy: -375.645848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.645848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.690406 (E_RNA) where: Base-Base interactions energy: -270.735 where: short stacking energy: -118.459 Base-Backbone interact. energy: -0.950 local terms energy: -107.005903 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -426.420731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.420731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.044911 (E_RNA) where: Base-Base interactions energy: -304.565 where: short stacking energy: -131.271 Base-Backbone interact. energy: 6.728 local terms energy: -134.208388 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -336.804466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.804466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.066785 (E_RNA) where: Base-Base interactions energy: -229.917 where: short stacking energy: -106.159 Base-Backbone interact. energy: -1.339 local terms energy: -112.811069 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: 7.262 (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: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -545.832919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.832919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.112396 (E_RNA) where: Base-Base interactions energy: -386.655 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.821 local terms energy: -163.637051 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -38.187 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 5.279 (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: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -533.046980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.046980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.219913 (E_RNA) where: Base-Base interactions energy: -374.557 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.303 local terms energy: -166.359542 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -48.382 Dist. restrs. and SS energy: 8.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -523.616740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.616740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.975596 (E_RNA) where: Base-Base interactions energy: -372.732 where: short stacking energy: -149.465 Base-Backbone interact. energy: -0.718 local terms energy: -157.526048 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -43.956 Dist. restrs. and SS energy: 7.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -500.403928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.403928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.135408 (E_RNA) where: Base-Base interactions energy: -355.975 where: short stacking energy: -147.928 Base-Backbone interact. energy: -0.048 local terms energy: -152.111890 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 7.731 (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: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -492.934132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.934132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.154325 (E_RNA) where: Base-Base interactions energy: -366.813 where: short stacking energy: -150.361 Base-Backbone interact. energy: -0.847 local terms energy: -133.495230 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -44.584 Dist. restrs. and SS energy: 8.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -452.392606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.392606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.853677 (E_RNA) where: Base-Base interactions energy: -326.004 where: short stacking energy: -128.227 Base-Backbone interact. energy: -0.098 local terms energy: -130.751450 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -33.668 Dist. restrs. and SS energy: 4.461 (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: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -449.914558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.914558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.225932 (E_RNA) where: Base-Base interactions energy: -330.207 where: short stacking energy: -137.115 Base-Backbone interact. energy: -0.142 local terms energy: -127.876675 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 8.311 (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: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -410.319333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.319333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.850435 (E_RNA) where: Base-Base interactions energy: -281.027 where: short stacking energy: -122.689 Base-Backbone interact. energy: -0.185 local terms energy: -131.638212 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -34.737 Dist. restrs. and SS energy: 2.531 (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: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -370.474478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.474478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.692226 (E_RNA) where: Base-Base interactions energy: -257.814 where: short stacking energy: -105.524 Base-Backbone interact. energy: -0.052 local terms energy: -113.825787 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -366.662371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.662371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.472289 (E_RNA) where: Base-Base interactions energy: -249.448 where: short stacking energy: -117.052 Base-Backbone interact. energy: -0.247 local terms energy: -121.777696 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -27.353 Dist. restrs. and SS energy: 4.810 (S_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: 250 Temperature: 0.900000 Total energy: -543.841594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.841594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.209260 (E_RNA) where: Base-Base interactions energy: -394.423 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.143 local terms energy: -155.643219 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -43.228 Dist. restrs. and SS energy: 6.368 (S_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: 250 Temperature: 0.950000 Total energy: -522.343578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.343578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.409612 (E_RNA) where: Base-Base interactions energy: -366.352 where: short stacking energy: -152.216 Base-Backbone interact. energy: -0.580 local terms energy: -160.477738 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -36.576 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 5.066 (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: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -510.205937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.205937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.700718 (E_RNA) where: Base-Base interactions energy: -370.898 where: short stacking energy: -143.838 Base-Backbone interact. energy: -0.290 local terms energy: -144.511996 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -489.721163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.721163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.099502 (E_RNA) where: Base-Base interactions energy: -334.187 where: short stacking energy: -135.350 Base-Backbone interact. energy: -0.726 local terms energy: -161.186203 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -36.239 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 6.378 (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: 8 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -476.400638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.400638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.434075 (E_RNA) where: Base-Base interactions energy: -341.136 where: short stacking energy: -141.134 Base-Backbone interact. energy: -0.682 local terms energy: -141.616423 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 7.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -463.204862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.204862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.743206 (E_RNA) where: Base-Base interactions energy: -325.778 where: short stacking energy: -140.609 Base-Backbone interact. energy: -0.201 local terms energy: -142.764082 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -41.879 Dist. restrs. and SS energy: 5.538 (S_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: 250 Temperature: 1.200000 Total energy: -440.270836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.270836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.341695 (E_RNA) where: Base-Base interactions energy: -297.426 where: short stacking energy: -132.346 Base-Backbone interact. energy: -0.798 local terms energy: -145.118243 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -426.875998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.875998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.492493 (E_RNA) where: Base-Base interactions energy: -298.999 where: short stacking energy: -129.362 Base-Backbone interact. energy: -0.860 local terms energy: -132.634246 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -36.429 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -405.772872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.772872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.105919 (E_RNA) where: Base-Base interactions energy: -278.888 where: short stacking energy: -108.718 Base-Backbone interact. energy: -0.998 local terms energy: -131.220253 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -31.417 Dist. restrs. and SS energy: 5.333 (S_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: 250 Temperature: 1.350000 Total energy: -395.175605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.175605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.557550 (E_RNA) where: Base-Base interactions energy: -275.150 where: short stacking energy: -100.913 Base-Backbone interact. energy: -1.797 local terms energy: -119.610341 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -539.321319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.321319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.076392 (E_RNA) where: Base-Base interactions energy: -376.616 where: short stacking energy: -148.895 Base-Backbone interact. energy: -0.339 local terms energy: -167.121337 where: bonds (distance) C4'-P energy: -34.632 bonds (distance) P-C4' energy: -33.931 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -42.653 Dist. restrs. and SS energy: 4.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -528.802881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.802881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.794338 (E_RNA) where: Base-Base interactions energy: -379.147 where: short stacking energy: -134.106 Base-Backbone interact. energy: -0.145 local terms energy: -156.501978 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -517.940376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.940376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.560585 (E_RNA) where: Base-Base interactions energy: -366.095 where: short stacking energy: -148.304 Base-Backbone interact. energy: -0.876 local terms energy: -157.589675 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 6.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -486.738220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.738220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.526378 (E_RNA) where: Base-Base interactions energy: -348.956 where: short stacking energy: -152.270 Base-Backbone interact. energy: -0.079 local terms energy: -144.491703 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -23.848 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 6.788 (S_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: 251 Temperature: 1.100000 Total energy: -462.994895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.994895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.363632 (E_RNA) where: Base-Base interactions energy: -327.717 where: short stacking energy: -137.144 Base-Backbone interact. energy: -0.254 local terms energy: -143.392431 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -41.488 Dist. restrs. and SS energy: 8.369 (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: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -452.024746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.024746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.735969 (E_RNA) where: Base-Base interactions energy: -307.144 where: short stacking energy: -137.243 Base-Backbone interact. energy: -0.169 local terms energy: -152.422858 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -33.732 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -43.128 Dist. restrs. and SS energy: 7.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -449.392999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.392999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.837621 (E_RNA) where: Base-Base interactions energy: -313.218 where: short stacking energy: -135.292 Base-Backbone interact. energy: -0.758 local terms energy: -138.861509 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -41.765 Dist. restrs. and SS energy: 3.445 (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: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -458.777380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.777380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.780402 (E_RNA) where: Base-Base interactions energy: -324.846 where: short stacking energy: -134.688 Base-Backbone interact. energy: -0.036 local terms energy: -139.898296 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 6.003 (S_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: 251 Temperature: 1.300000 Total energy: -394.589074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.589074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.838275 (E_RNA) where: Base-Base interactions energy: -280.012 where: short stacking energy: -102.423 Base-Backbone interact. energy: -0.402 local terms energy: -115.424677 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: 1.249 (S_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: 251 Temperature: 1.350000 Total energy: -378.771671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.771671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.907982 (E_RNA) where: Base-Base interactions energy: -262.747 where: short stacking energy: -112.344 Base-Backbone interact. energy: -0.592 local terms energy: -119.568466 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -31.844 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: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -538.650961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.650961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.246367 (E_RNA) where: Base-Base interactions energy: -391.942 where: short stacking energy: -146.318 Base-Backbone interact. energy: -0.117 local terms energy: -152.186852 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: -41.588 Dist. restrs. and SS energy: 5.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -533.233090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.233090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.534099 (E_RNA) where: Base-Base interactions energy: -372.782 where: short stacking energy: -160.373 Base-Backbone interact. energy: -0.064 local terms energy: -165.688403 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -36.279 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 5.301 (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: 5 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -515.952861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.952861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.382930 (E_RNA) where: Base-Base interactions energy: -365.924 where: short stacking energy: -147.390 Base-Backbone interact. energy: -0.679 local terms energy: -156.779646 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -45.383 Dist. restrs. and SS energy: 7.430 (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: 252 Temperature: 1.050000 Total energy: -491.860963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.860963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.430696 (E_RNA) where: Base-Base interactions energy: -354.966 where: short stacking energy: -154.483 Base-Backbone interact. energy: -0.133 local terms energy: -142.331984 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -37.453 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -481.504050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.504050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.636787 (E_RNA) where: Base-Base interactions energy: -346.347 where: short stacking energy: -138.887 Base-Backbone interact. energy: -0.119 local terms energy: -141.170935 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 6.133 (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: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -444.123894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.123894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.959849 (E_RNA) where: Base-Base interactions energy: -310.879 where: short stacking energy: -129.328 Base-Backbone interact. energy: -0.129 local terms energy: -136.951979 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -458.468046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.468046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.381963 (E_RNA) where: Base-Base interactions energy: -321.461 where: short stacking energy: -141.051 Base-Backbone interact. energy: -0.383 local terms energy: -143.537424 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 6.914 (S_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: 252 Temperature: 1.250000 Total energy: -429.756788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.756788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.733900 (E_RNA) where: Base-Base interactions energy: -292.818 where: short stacking energy: -128.203 Base-Backbone interact. energy: -0.053 local terms energy: -138.863195 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -35.639 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 1.977 (S_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: 252 Temperature: 1.300000 Total energy: -412.526980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.526980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.730182 (E_RNA) where: Base-Base interactions energy: -283.952 where: short stacking energy: -120.058 Base-Backbone interact. energy: -0.758 local terms energy: -129.020215 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -29.946 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -350.306102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.306102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.017995 (E_RNA) where: Base-Base interactions energy: -257.791 where: short stacking energy: -105.773 Base-Backbone interact. energy: -0.186 local terms energy: -96.041114 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -11.225 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 3.712 (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: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -519.734455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.734455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.193480 (E_RNA) where: Base-Base interactions energy: -358.418 where: short stacking energy: -147.057 Base-Backbone interact. energy: -0.731 local terms energy: -164.044096 where: bonds (distance) C4'-P energy: -35.479 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -27.491 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 3.459 (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: 9 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -543.756612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.756612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.942131 (E_RNA) where: Base-Base interactions energy: -384.081 where: short stacking energy: -159.636 Base-Backbone interact. energy: -0.087 local terms energy: -163.774495 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -47.636 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -530.614512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.614512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.133545 (E_RNA) where: Base-Base interactions energy: -375.495 where: short stacking energy: -156.582 Base-Backbone interact. energy: -0.115 local terms energy: -161.524110 where: bonds (distance) C4'-P energy: -31.228 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -483.813333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.813333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.474258 (E_RNA) where: Base-Base interactions energy: -347.407 where: short stacking energy: -151.097 Base-Backbone interact. energy: -0.509 local terms energy: -143.557663 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -28.296 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -40.934 Dist. restrs. and SS energy: 7.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -489.248843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.248843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.311289 (E_RNA) where: Base-Base interactions energy: -355.978 where: short stacking energy: -143.316 Base-Backbone interact. energy: -0.009 local terms energy: -138.323903 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -494.352270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.352270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.938489 (E_RNA) where: Base-Base interactions energy: -359.761 where: short stacking energy: -146.280 Base-Backbone interact. energy: 1.382 local terms energy: -141.559836 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -42.188 Dist. restrs. and SS energy: 5.586 (S_DIST_RNA) chem. 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: -446.896395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.896395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.225785 (E_RNA) where: Base-Base interactions energy: -314.378 where: short stacking energy: -131.551 Base-Backbone interact. energy: -0.085 local terms energy: -136.762902 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 4.329 (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: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -439.374733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.374733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.907258 (E_RNA) where: Base-Base interactions energy: -300.541 where: short stacking energy: -134.284 Base-Backbone interact. energy: -1.931 local terms energy: -138.435754 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 1.533 (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: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -388.328403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.328403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.158595 (E_RNA) where: Base-Base interactions energy: -266.260 where: short stacking energy: -116.287 Base-Backbone interact. energy: 0.011 local terms energy: -123.908641 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -30.314 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 1.830 (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: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -353.761913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.761913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.143410 (E_RNA) where: Base-Base interactions energy: -255.993 where: short stacking energy: -106.612 Base-Backbone interact. energy: -0.375 local terms energy: -106.775649 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -24.307 Dist. restrs. and SS energy: 9.381 (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: 9 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -542.988009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.988009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.663821 (E_RNA) where: Base-Base interactions energy: -381.764 where: short stacking energy: -163.813 Base-Backbone interact. energy: -0.191 local terms energy: -166.709758 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -36.813 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -45.780 Dist. restrs. and SS energy: 5.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -510.484805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.484805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.709352 (E_RNA) where: Base-Base interactions energy: -362.232 where: short stacking energy: -150.607 Base-Backbone interact. energy: -1.439 local terms energy: -154.038457 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -44.587 Dist. restrs. and SS energy: 7.225 (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: 5 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -531.669534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.669534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.786069 (E_RNA) where: Base-Base interactions energy: -375.282 where: short stacking energy: -150.690 Base-Backbone interact. energy: -0.723 local terms energy: -159.780861 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -44.770 Dist. restrs. and SS energy: 4.117 (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: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -480.544440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.544440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.866038 (E_RNA) where: Base-Base interactions energy: -342.122 where: short stacking energy: -149.350 Base-Backbone interact. energy: -1.177 local terms energy: -146.566624 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -42.386 Dist. restrs. and SS energy: 9.322 (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: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -491.631612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.631612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.397151 (E_RNA) where: Base-Base interactions energy: -365.890 where: short stacking energy: -145.716 Base-Backbone interact. energy: -0.195 local terms energy: -132.311862 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -46.159 Dist. restrs. and SS energy: 6.766 (S_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: 254 Temperature: 1.150000 Total energy: -480.457293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.457293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.644139 (E_RNA) where: Base-Base interactions energy: -342.097 where: short stacking energy: -149.614 Base-Backbone interact. energy: -0.168 local terms energy: -143.379518 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -27.114 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 5.187 (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: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -439.233101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.233101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.158879 (E_RNA) where: Base-Base interactions energy: -310.080 where: short stacking energy: -133.338 Base-Backbone interact. energy: -0.226 local terms energy: -130.852653 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -37.416 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -435.770635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.770635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.549457 (E_RNA) where: Base-Base interactions energy: -306.379 where: short stacking energy: -133.164 Base-Backbone interact. energy: -0.516 local terms energy: -135.653635 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 6.779 (S_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: 254 Temperature: 1.300000 Total energy: -375.381082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.381082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.534487 (E_RNA) where: Base-Base interactions energy: -268.364 where: short stacking energy: -106.150 Base-Backbone interact. energy: 2.570 local terms energy: -112.740444 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: -26.456 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -365.817086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.817086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.111708 (E_RNA) where: Base-Base interactions energy: -242.545 where: short stacking energy: -102.663 Base-Backbone interact. energy: -0.827 local terms energy: -123.740333 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 1.295 (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: 9 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -541.440155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.440155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.893303 (E_RNA) where: Base-Base interactions energy: -384.294 where: short stacking energy: -162.255 Base-Backbone interact. energy: -0.076 local terms energy: -162.523960 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 5.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -535.228355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.228355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.478109 (E_RNA) where: Base-Base interactions energy: -373.532 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.023 local terms energy: -166.922367 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -50.672 Dist. restrs. and SS energy: 5.250 (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: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -515.616240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.616240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.383941 (E_RNA) where: Base-Base interactions energy: -366.601 where: short stacking energy: -152.022 Base-Backbone interact. energy: -0.162 local terms energy: -156.620591 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 7.768 (S_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: 255 Temperature: 1.050000 Total energy: -485.719991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.719991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.849263 (E_RNA) where: Base-Base interactions energy: -332.245 where: short stacking energy: -136.335 Base-Backbone interact. energy: -0.686 local terms energy: -157.918671 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -42.369 Dist. restrs. and SS energy: 5.129 (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: 255 Temperature: 1.100000 Total energy: -472.463535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.463535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.135442 (E_RNA) where: Base-Base interactions energy: -339.696 where: short stacking energy: -139.502 Base-Backbone interact. energy: -0.126 local terms energy: -138.313377 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 5.672 (S_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: 255 Temperature: 1.150000 Total energy: -475.849429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.849429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.187368 (E_RNA) where: Base-Base interactions energy: -348.255 where: short stacking energy: -144.593 Base-Backbone interact. energy: -0.580 local terms energy: -133.352476 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -19.857 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -40.910 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -406.588177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.588177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.048361 (E_RNA) where: Base-Base interactions energy: -285.762 where: short stacking energy: -129.679 Base-Backbone interact. energy: -0.475 local terms energy: -121.811323 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -32.422 Dist. restrs. and SS energy: 1.460 (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: 3 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -429.512531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.512531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.535250 (E_RNA) where: Base-Base interactions energy: -309.941 where: short stacking energy: -133.579 Base-Backbone interact. energy: -0.656 local terms energy: -124.937699 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -396.232402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.232402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.604451 (E_RNA) where: Base-Base interactions energy: -283.934 where: short stacking energy: -114.209 Base-Backbone interact. energy: -0.524 local terms energy: -116.146055 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 4.372 (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: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -386.960682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.960682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.344458 (E_RNA) where: Base-Base interactions energy: -266.739 where: short stacking energy: -112.602 Base-Backbone interact. energy: -1.178 local terms energy: -120.428281 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -537.182137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.182137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.745587 (E_RNA) where: Base-Base interactions energy: -389.140 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.965 local terms energy: -151.640750 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 4.563 (S_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: 256 Temperature: 0.950000 Total energy: -536.697374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.697374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.172887 (E_RNA) where: Base-Base interactions energy: -372.253 where: short stacking energy: -150.949 Base-Backbone interact. energy: -0.182 local terms energy: -167.737890 where: bonds (distance) C4'-P energy: -35.752 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -525.368924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.368924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.543933 (E_RNA) where: Base-Base interactions energy: -374.273 where: short stacking energy: -161.761 Base-Backbone interact. energy: -0.325 local terms energy: -156.946888 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -34.048 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -24.023 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 6.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -489.798935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.798935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.660449 (E_RNA) where: Base-Base interactions energy: -343.450 where: short stacking energy: -159.609 Base-Backbone interact. energy: -0.474 local terms energy: -151.736429 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 5.862 (S_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: 256 Temperature: 1.100000 Total energy: -499.034524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.034524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.792949 (E_RNA) where: Base-Base interactions energy: -357.072 where: short stacking energy: -147.541 Base-Backbone interact. energy: 0.393 local terms energy: -150.113350 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 7.758 (S_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: 256 Temperature: 1.150000 Total energy: -451.954961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.954961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.778225 (E_RNA) where: Base-Base interactions energy: -306.197 where: short stacking energy: -137.386 Base-Backbone interact. energy: -0.260 local terms energy: -151.320676 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -33.896 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 5.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -451.577498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.577498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.739507 (E_RNA) where: Base-Base interactions energy: -318.426 where: short stacking energy: -142.952 Base-Backbone interact. energy: -1.180 local terms energy: -137.133728 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 5.162 (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: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -415.460971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.460971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.672371 (E_RNA) where: Base-Base interactions energy: -282.656 where: short stacking energy: -119.129 Base-Backbone interact. energy: -0.038 local terms energy: -134.978230 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 2.211 (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: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -389.597189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.597189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.461675 (E_RNA) where: Base-Base interactions energy: -283.079 where: short stacking energy: -112.967 Base-Backbone interact. energy: -1.239 local terms energy: -106.144216 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -28.397 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: 10, replica: 10 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -356.993090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.993090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.697545 (E_RNA) where: Base-Base interactions energy: -248.313 where: short stacking energy: -103.039 Base-Backbone interact. energy: -0.240 local terms energy: -111.144575 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 2.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -539.178741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.178741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.838596 (E_RNA) where: Base-Base interactions energy: -383.607 where: short stacking energy: -161.102 Base-Backbone interact. energy: 0.012 local terms energy: -161.243197 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 5.660 (S_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: 257 Temperature: 0.950000 Total energy: -540.793186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.793186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.427598 (E_RNA) where: Base-Base interactions energy: -382.741 where: short stacking energy: -161.012 Base-Backbone interact. energy: -0.205 local terms energy: -162.481411 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -518.321601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.321601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.584130 (E_RNA) where: Base-Base interactions energy: -360.412 where: short stacking energy: -150.177 Base-Backbone interact. energy: -0.182 local terms energy: -161.989546 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 4.263 (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: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -497.421943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.421943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.731485 (E_RNA) where: Base-Base interactions energy: -348.675 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.218 local terms energy: -156.838566 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 8.310 (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: 8 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -467.124565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.124565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.826580 (E_RNA) where: Base-Base interactions energy: -338.504 where: short stacking energy: -135.303 Base-Backbone interact. energy: -0.978 local terms energy: -135.344210 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -40.129 Dist. restrs. and SS energy: 7.702 (S_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: 257 Temperature: 1.150000 Total energy: -455.431215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.431215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.061357 (E_RNA) where: Base-Base interactions energy: -327.577 where: short stacking energy: -142.171 Base-Backbone interact. energy: -0.934 local terms energy: -133.550524 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 6.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -463.171868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.171868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.735668 (E_RNA) where: Base-Base interactions energy: -318.250 where: short stacking energy: -142.977 Base-Backbone interact. energy: -0.258 local terms energy: -149.227002 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -424.393845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.393845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.978395 (E_RNA) where: Base-Base interactions energy: -288.270 where: short stacking energy: -123.080 Base-Backbone interact. energy: -0.856 local terms energy: -137.852434 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -33.777 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 2.585 (S_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: 257 Temperature: 1.300000 Total energy: -373.384330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.384330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.900809 (E_RNA) where: Base-Base interactions energy: -245.899 where: short stacking energy: -94.895 Base-Backbone interact. energy: -0.215 local terms energy: -128.786940 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -23.844 Dist. restrs. and SS energy: 1.516 (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: 10 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -361.332732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.332732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.139908 (E_RNA) where: Base-Base interactions energy: -246.121 where: short stacking energy: -97.485 Base-Backbone interact. energy: -0.965 local terms energy: -118.053833 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -21.068 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -538.755529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.755529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.201383 (E_RNA) where: Base-Base interactions energy: -374.644 where: short stacking energy: -153.177 Base-Backbone interact. energy: -0.154 local terms energy: -169.402814 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 5.446 (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: 9 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -534.451432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.451432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.020278 (E_RNA) where: Base-Base interactions energy: -385.439 where: short stacking energy: -148.529 Base-Backbone interact. energy: -0.078 local terms energy: -153.503389 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -514.156744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.156744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.371712 (E_RNA) where: Base-Base interactions energy: -372.848 where: short stacking energy: -155.362 Base-Backbone interact. energy: -0.250 local terms energy: -145.273473 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -43.645 Dist. restrs. and SS energy: 4.215 (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: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -510.111844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.111844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.797519 (E_RNA) where: Base-Base interactions energy: -358.893 where: short stacking energy: -153.128 Base-Backbone interact. energy: -0.085 local terms energy: -157.819885 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -474.206513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.206513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.519664 (E_RNA) where: Base-Base interactions energy: -340.451 where: short stacking energy: -140.351 Base-Backbone interact. energy: -0.194 local terms energy: -139.874318 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 6.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -453.221035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.221035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.042838 (E_RNA) where: Base-Base interactions energy: -315.470 where: short stacking energy: -126.359 Base-Backbone interact. energy: -0.196 local terms energy: -144.376747 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 6.822 (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: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -446.265037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.265037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.648191 (E_RNA) where: Base-Base interactions energy: -324.848 where: short stacking energy: -130.505 Base-Backbone interact. energy: -0.727 local terms energy: -125.073160 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 4.383 (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: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -419.822369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.822369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.744445 (E_RNA) where: Base-Base interactions energy: -298.448 where: short stacking energy: -136.166 Base-Backbone interact. energy: -0.432 local terms energy: -123.864494 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -364.154470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.154470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.675139 (E_RNA) where: Base-Base interactions energy: -248.034 where: short stacking energy: -92.620 Base-Backbone interact. energy: -0.600 local terms energy: -120.041257 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 4.521 (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: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -359.008829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.008829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.522917 (E_RNA) where: Base-Base interactions energy: -242.075 where: short stacking energy: -96.066 Base-Backbone interact. energy: 0.103 local terms energy: -118.549958 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -27.646 Dist. restrs. and SS energy: 1.514 (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: 259 Temperature: 0.900000 Total energy: -547.760890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.760890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.948433 (E_RNA) where: Base-Base interactions energy: -380.220 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.121 local terms energy: -172.607679 where: bonds (distance) C4'-P energy: -33.668 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -38.077 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 5.188 (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: 1 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -537.349945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.349945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.405900 (E_RNA) where: Base-Base interactions energy: -380.815 where: short stacking energy: -157.693 Base-Backbone interact. energy: -1.311 local terms energy: -161.279053 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -36.845 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -507.020149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.020149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.740211 (E_RNA) where: Base-Base interactions energy: -366.530 where: short stacking energy: -147.589 Base-Backbone interact. energy: -1.524 local terms energy: -144.686677 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -32.931 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -495.063782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.063782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.476794 (E_RNA) where: Base-Base interactions energy: -341.002 where: short stacking energy: -147.446 Base-Backbone interact. energy: -0.803 local terms energy: -159.671722 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -45.923 Dist. restrs. and SS energy: 6.413 (S_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: 259 Temperature: 1.100000 Total energy: -495.765161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.765161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.611447 (E_RNA) where: Base-Base interactions energy: -351.261 where: short stacking energy: -155.451 Base-Backbone interact. energy: -0.512 local terms energy: -150.838629 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -458.599088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.599088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.582619 (E_RNA) where: Base-Base interactions energy: -316.660 where: short stacking energy: -128.437 Base-Backbone interact. energy: -0.578 local terms energy: -149.344146 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 7.984 (S_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: 259 Temperature: 1.200000 Total energy: -475.854947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.854947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.266833 (E_RNA) where: Base-Base interactions energy: -330.842 where: short stacking energy: -148.811 Base-Backbone interact. energy: -0.090 local terms energy: -153.334678 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 8.412 (S_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: 259 Temperature: 1.250000 Total energy: -403.996169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.996169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.733719 (E_RNA) where: Base-Base interactions energy: -272.225 where: short stacking energy: -124.364 Base-Backbone interact. energy: 0.607 local terms energy: -135.114888 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 2.738 (S_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: 259 Temperature: 1.300000 Total energy: -373.129690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.129690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.664497 (E_RNA) where: Base-Base interactions energy: -264.844 where: short stacking energy: -95.364 Base-Backbone interact. energy: -1.299 local terms energy: -108.521173 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 1.535 (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: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -353.185227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.185227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.407726 (E_RNA) where: Base-Base interactions energy: -247.341 where: short stacking energy: -98.143 Base-Backbone interact. energy: -0.335 local terms energy: -106.731840 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -20.271 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: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -542.165316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.165316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.457541 (E_RNA) where: Base-Base interactions energy: -389.863 where: short stacking energy: -166.730 Base-Backbone interact. energy: -0.229 local terms energy: -158.364983 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 6.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -527.263521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.263521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.731434 (E_RNA) where: Base-Base interactions energy: -370.856 where: short stacking energy: -149.543 Base-Backbone interact. energy: -0.122 local terms energy: -162.753016 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -33.298 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 6.468 (S_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: 260 Temperature: 1.000000 Total energy: -518.188260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.188260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.956162 (E_RNA) where: Base-Base interactions energy: -371.251 where: short stacking energy: -150.990 Base-Backbone interact. energy: -0.422 local terms energy: -153.283507 where: bonds (distance) C4'-P energy: -30.885 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 6.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -483.576270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.576270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.881564 (E_RNA) where: Base-Base interactions energy: -336.333 where: short stacking energy: -151.116 Base-Backbone interact. energy: -0.256 local terms energy: -152.292658 where: bonds (distance) C4'-P energy: -31.034 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 5.305 (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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -465.868528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.868528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.748068 (E_RNA) where: Base-Base interactions energy: -331.724 where: short stacking energy: -141.826 Base-Backbone interact. energy: -0.688 local terms energy: -140.336025 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -488.342722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.342722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.844816 (E_RNA) where: Base-Base interactions energy: -352.673 where: short stacking energy: -143.289 Base-Backbone interact. energy: -0.019 local terms energy: -143.153096 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 7.502 (S_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: 260 Temperature: 1.200000 Total energy: -477.899924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.899924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.527388 (E_RNA) where: Base-Base interactions energy: -332.751 where: short stacking energy: -153.059 Base-Backbone interact. energy: -0.030 local terms energy: -151.746371 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 6.627 (S_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: 260 Temperature: 1.250000 Total energy: -399.668942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.668942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.217693 (E_RNA) where: Base-Base interactions energy: -290.142 where: short stacking energy: -113.779 Base-Backbone interact. energy: -0.788 local terms energy: -110.287075 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 1.549 (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: 10 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -394.275917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.275917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.099315 (E_RNA) where: Base-Base interactions energy: -274.116 where: short stacking energy: -116.199 Base-Backbone interact. energy: -0.320 local terms energy: -123.663040 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -27.495 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -367.069846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.069846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.840912 (E_RNA) where: Base-Base interactions energy: -265.866 where: short stacking energy: -103.443 Base-Backbone interact. energy: -0.343 local terms energy: -104.632077 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -21.049 Dist. restrs. and SS energy: 3.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -540.940170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.940170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.028120 (E_RNA) where: Base-Base interactions energy: -387.072 where: short stacking energy: -157.052 Base-Backbone interact. energy: -0.220 local terms energy: -158.735731 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -23.950 tors. eta vs tors. theta energy: -46.989 Dist. restrs. and SS energy: 5.088 (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: 261 Temperature: 0.950000 Total energy: -534.035243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.035243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.071698 (E_RNA) where: Base-Base interactions energy: -380.398 where: short stacking energy: -153.536 Base-Backbone interact. energy: -0.180 local terms energy: -160.493337 where: bonds (distance) C4'-P energy: -31.282 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -532.419066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.419066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.028019 (E_RNA) where: Base-Base interactions energy: -382.932 where: short stacking energy: -175.044 Base-Backbone interact. energy: -0.033 local terms energy: -155.063016 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -35.256 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 5.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -492.973353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.973353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.397514 (E_RNA) where: Base-Base interactions energy: -338.391 where: short stacking energy: -147.962 Base-Backbone interact. energy: -1.576 local terms energy: -157.430989 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -468.579091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.579091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.167698 (E_RNA) where: Base-Base interactions energy: -334.517 where: short stacking energy: -133.919 Base-Backbone interact. energy: -0.624 local terms energy: -139.026962 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 5.589 (S_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: 261 Temperature: 1.150000 Total energy: -460.532494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.532494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.778993 (E_RNA) where: Base-Base interactions energy: -315.179 where: short stacking energy: -132.296 Base-Backbone interact. energy: -0.315 local terms energy: -153.284987 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -28.948 flat angles C4'-P-C4' energy: -36.415 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 8.246 (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: 261 Temperature: 1.200000 Total energy: -440.100752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.100752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.519666 (E_RNA) where: Base-Base interactions energy: -309.673 where: short stacking energy: -140.365 Base-Backbone interact. energy: -0.287 local terms energy: -137.559464 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 7.419 (S_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: 261 Temperature: 1.250000 Total energy: -417.806002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.806002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.806984 (E_RNA) where: Base-Base interactions energy: -291.592 where: short stacking energy: -110.611 Base-Backbone interact. energy: -0.244 local terms energy: -130.970438 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -31.284 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -360.086087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.086087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.284825 (E_RNA) where: Base-Base interactions energy: -242.560 where: short stacking energy: -97.284 Base-Backbone interact. energy: -0.739 local terms energy: -119.985325 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: 3.199 (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: 261 Temperature: 1.350000 Total energy: -353.076884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.076884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.769893 (E_RNA) where: Base-Base interactions energy: -239.229 where: short stacking energy: -92.164 Base-Backbone interact. energy: 0.643 local terms energy: -118.183764 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -27.621 Dist. restrs. and SS energy: 3.693 (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: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -535.477048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.477048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.605215 (E_RNA) where: Base-Base interactions energy: -378.978 where: short stacking energy: -159.497 Base-Backbone interact. energy: -0.825 local terms energy: -159.802087 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -532.884000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.884000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.132311 (E_RNA) where: Base-Base interactions energy: -374.371 where: short stacking energy: -158.762 Base-Backbone interact. energy: -0.072 local terms energy: -162.688871 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -46.975 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -517.505667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.505667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.250992 (E_RNA) where: Base-Base interactions energy: -357.720 where: short stacking energy: -138.064 Base-Backbone interact. energy: -1.255 local terms energy: -164.276128 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -34.269 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 5.745 (S_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: 262 Temperature: 1.050000 Total energy: -517.562575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.562575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.253883 (E_RNA) where: Base-Base interactions energy: -369.594 where: short stacking energy: -154.774 Base-Backbone interact. energy: -0.333 local terms energy: -153.326659 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 5.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -482.475462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.475462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.463140 (E_RNA) where: Base-Base interactions energy: -332.992 where: short stacking energy: -142.641 Base-Backbone interact. energy: -0.684 local terms energy: -152.787777 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -450.406045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.406045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.910699 (E_RNA) where: Base-Base interactions energy: -323.023 where: short stacking energy: -132.219 Base-Backbone interact. energy: -0.656 local terms energy: -133.232123 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 6.505 (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: 262 Temperature: 1.200000 Total energy: -439.166310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.166310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.104617 (E_RNA) where: Base-Base interactions energy: -322.202 where: short stacking energy: -135.856 Base-Backbone interact. energy: -0.656 local terms energy: -124.246262 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 7.938 (S_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: 262 Temperature: 1.250000 Total energy: -426.844246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.844246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.000758 (E_RNA) where: Base-Base interactions energy: -303.120 where: short stacking energy: -121.753 Base-Backbone interact. energy: -0.818 local terms energy: -130.062738 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -30.553 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 7.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -394.307673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.307673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.338406 (E_RNA) where: Base-Base interactions energy: -265.764 where: short stacking energy: -112.752 Base-Backbone interact. energy: -1.206 local terms energy: -128.369045 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -26.435 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -354.868618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.868618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.620694 (E_RNA) where: Base-Base interactions energy: -248.780 where: short stacking energy: -101.052 Base-Backbone interact. energy: -0.587 local terms energy: -108.253664 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -20.199 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: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -522.341357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.341357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.354741 (E_RNA) where: Base-Base interactions energy: -359.876 where: short stacking energy: -160.638 Base-Backbone interact. energy: -0.008 local terms energy: -167.470399 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -543.473678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.473678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.664711 (E_RNA) where: Base-Base interactions energy: -383.114 where: short stacking energy: -148.870 Base-Backbone interact. energy: -0.793 local terms energy: -165.758166 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -35.897 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 6.191 (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: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -506.672352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.672352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.470033 (E_RNA) where: Base-Base interactions energy: -348.123 where: short stacking energy: -137.595 Base-Backbone interact. energy: -0.057 local terms energy: -162.289531 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -503.323195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.323195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.522777 (E_RNA) where: Base-Base interactions energy: -357.131 where: short stacking energy: -147.141 Base-Backbone interact. energy: -0.141 local terms energy: -151.250183 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -45.653 Dist. restrs. and SS energy: 5.200 (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: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -500.103503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.103503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.331063 (E_RNA) where: Base-Base interactions energy: -357.062 where: short stacking energy: -151.863 Base-Backbone interact. energy: -0.247 local terms energy: -150.022620 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -22.408 tors. eta vs tors. theta energy: -41.494 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -438.300087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.300087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.404108 (E_RNA) where: Base-Base interactions energy: -315.140 where: short stacking energy: -126.425 Base-Backbone interact. energy: 0.112 local terms energy: -128.375586 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -30.171 Dist. restrs. and SS energy: 5.104 (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: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -468.190923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.190923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.566949 (E_RNA) where: Base-Base interactions energy: -327.944 where: short stacking energy: -143.677 Base-Backbone interact. energy: -0.790 local terms energy: -145.832476 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -44.802 Dist. restrs. and SS energy: 6.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -429.417501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.417501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.604528 (E_RNA) where: Base-Base interactions energy: -309.168 where: short stacking energy: -137.920 Base-Backbone interact. energy: 0.029 local terms energy: -126.465490 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -43.461 Dist. restrs. and SS energy: 6.187 (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: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -398.228107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.228107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.271769 (E_RNA) where: Base-Base interactions energy: -282.005 where: short stacking energy: -116.317 Base-Backbone interact. energy: 0.804 local terms energy: -120.071541 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 3.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -357.054203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.054203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.935301 (E_RNA) where: Base-Base interactions energy: -251.059 where: short stacking energy: -101.957 Base-Backbone interact. energy: -0.125 local terms energy: -109.750766 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 3.881 (S_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: 264 Temperature: 0.900000 Total energy: -530.979706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.979706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.452771 (E_RNA) where: Base-Base interactions energy: -368.344 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.012 local terms energy: -169.096139 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -35.002 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -520.764391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.764391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.409146 (E_RNA) where: Base-Base interactions energy: -375.185 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.775 local terms energy: -153.448490 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 8.645 (S_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: 264 Temperature: 1.000000 Total energy: -494.358606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.358606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.053875 (E_RNA) where: Base-Base interactions energy: -346.199 where: short stacking energy: -142.466 Base-Backbone interact. energy: -0.656 local terms energy: -154.198754 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -35.545 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 6.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -499.232922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.232922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.515766 (E_RNA) where: Base-Base interactions energy: -353.421 where: short stacking energy: -146.015 Base-Backbone interact. energy: -0.241 local terms energy: -146.854000 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 1.283 (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: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -471.913332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.913332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.035406 (E_RNA) where: Base-Base interactions energy: -332.396 where: short stacking energy: -141.073 Base-Backbone interact. energy: -0.605 local terms energy: -142.034232 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -456.113729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.113729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.865114 (E_RNA) where: Base-Base interactions energy: -316.097 where: short stacking energy: -120.072 Base-Backbone interact. energy: -1.234 local terms energy: -144.534302 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 5.751 (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: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -465.547050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.547050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.744514 (E_RNA) where: Base-Base interactions energy: -331.983 where: short stacking energy: -146.428 Base-Backbone interact. energy: -0.016 local terms energy: -141.745552 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -43.519 Dist. restrs. and SS energy: 8.197 (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: 3 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -439.947987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.947987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.163239 (E_RNA) where: Base-Base interactions energy: -319.128 where: short stacking energy: -142.269 Base-Backbone interact. energy: 0.253 local terms energy: -128.287808 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 7.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -390.722408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.722408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.014985 (E_RNA) where: Base-Base interactions energy: -274.360 where: short stacking energy: -116.939 Base-Backbone interact. energy: -0.338 local terms energy: -121.317458 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 5.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -390.513280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.513280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.078125 (E_RNA) where: Base-Base interactions energy: -260.215 where: short stacking energy: -118.499 Base-Backbone interact. energy: -0.431 local terms energy: -132.431867 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -535.960044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.960044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.216409 (E_RNA) where: Base-Base interactions energy: -370.228 where: short stacking energy: -157.850 Base-Backbone interact. energy: -0.650 local terms energy: -170.338431 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 5.256 (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: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -523.168277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.168277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.995430 (E_RNA) where: Base-Base interactions energy: -364.210 where: short stacking energy: -157.018 Base-Backbone interact. energy: -0.065 local terms energy: -165.720337 where: bonds (distance) C4'-P energy: -33.837 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 6.827 (S_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: 265 Temperature: 1.000000 Total energy: -520.932589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.932589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.098765 (E_RNA) where: Base-Base interactions energy: -375.651 where: short stacking energy: -144.111 Base-Backbone interact. energy: -0.051 local terms energy: -150.396316 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -43.223 Dist. restrs. and SS energy: 5.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -485.071311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.071311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.260382 (E_RNA) where: Base-Base interactions energy: -330.612 where: short stacking energy: -145.939 Base-Backbone interact. energy: -0.055 local terms energy: -162.593623 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -31.473 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -43.440 Dist. restrs. and SS energy: 8.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -477.935392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.935392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.642200 (E_RNA) where: Base-Base interactions energy: -348.167 where: short stacking energy: -151.752 Base-Backbone interact. energy: -0.351 local terms energy: -131.124348 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -450.828510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.828510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.223079 (E_RNA) where: Base-Base interactions energy: -316.332 where: short stacking energy: -125.306 Base-Backbone interact. energy: -0.412 local terms energy: -139.478451 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: 5.395 (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: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -447.717320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.717320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.698852 (E_RNA) where: Base-Base interactions energy: -319.069 where: short stacking energy: -129.314 Base-Backbone interact. energy: -1.130 local terms energy: -135.499925 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -35.867 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -31.702 Dist. restrs. and SS energy: 7.982 (S_DIST_RNA) chem. 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: -441.596138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.596138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.539671 (E_RNA) where: Base-Base interactions energy: -312.700 where: short stacking energy: -137.115 Base-Backbone interact. energy: -1.196 local terms energy: -134.643227 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 6.944 (S_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: 265 Temperature: 1.300000 Total energy: -361.360205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.360205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.736581 (E_RNA) where: Base-Base interactions energy: -260.516 where: short stacking energy: -100.934 Base-Backbone interact. energy: -0.759 local terms energy: -102.461838 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -381.482183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.482183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.904895 (E_RNA) where: Base-Base interactions energy: -253.393 where: short stacking energy: -123.283 Base-Backbone interact. energy: -1.599 local terms energy: -128.913275 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -32.442 Dist. restrs. and SS energy: 2.423 (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: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -531.648313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.648313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.938306 (E_RNA) where: Base-Base interactions energy: -372.868 where: short stacking energy: -160.095 Base-Backbone interact. energy: -0.428 local terms energy: -163.642180 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 5.290 (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: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -533.754390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.754390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.803352 (E_RNA) where: Base-Base interactions energy: -373.537 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.749 local terms energy: -165.517402 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 6.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -499.944212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.944212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.275451 (E_RNA) where: Base-Base interactions energy: -349.635 where: short stacking energy: -156.062 Base-Backbone interact. energy: -0.268 local terms energy: -155.372241 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -46.722 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. 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: -504.785060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.785060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.919049 (E_RNA) where: Base-Base interactions energy: -351.352 where: short stacking energy: -159.146 Base-Backbone interact. energy: -0.091 local terms energy: -158.475786 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -33.126 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -477.808561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.808561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.720735 (E_RNA) where: Base-Base interactions energy: -328.697 where: short stacking energy: -141.156 Base-Backbone interact. energy: -0.722 local terms energy: -150.302554 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -41.732 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -461.913558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.913558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.422155 (E_RNA) where: Base-Base interactions energy: -324.588 where: short stacking energy: -149.593 Base-Backbone interact. energy: -0.240 local terms energy: -142.593943 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -43.183 Dist. restrs. and SS energy: 5.509 (S_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: 266 Temperature: 1.200000 Total energy: -458.217020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.217020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.702630 (E_RNA) where: Base-Base interactions energy: -325.298 where: short stacking energy: -141.155 Base-Backbone interact. energy: -0.551 local terms energy: -138.853484 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -41.790 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -430.705385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.705385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.844804 (E_RNA) where: Base-Base interactions energy: -301.363 where: short stacking energy: -107.267 Base-Backbone interact. energy: -0.014 local terms energy: -140.468435 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -33.330 Dist. restrs. and SS energy: 11.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -364.380567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.380567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.808167 (E_RNA) where: Base-Base interactions energy: -260.768 where: short stacking energy: -100.859 Base-Backbone interact. energy: -0.638 local terms energy: -106.402271 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -22.663 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -361.062098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.062098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.768428 (E_RNA) where: Base-Base interactions energy: -269.775 where: short stacking energy: -100.019 Base-Backbone interact. energy: -0.183 local terms energy: -96.810530 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -26.418 Dist. restrs. and SS energy: 5.706 (S_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: 267 Temperature: 0.900000 Total energy: -533.826670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.826670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.463886 (E_RNA) where: Base-Base interactions energy: -383.839 where: short stacking energy: -155.757 Base-Backbone interact. energy: -0.163 local terms energy: -155.461790 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -42.737 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -515.343300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.343300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.698203 (E_RNA) where: Base-Base interactions energy: -370.898 where: short stacking energy: -143.935 Base-Backbone interact. energy: 0.718 local terms energy: -150.518305 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -39.213 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. 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: -493.660127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.660127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.651544 (E_RNA) where: Base-Base interactions energy: -355.544 where: short stacking energy: -153.910 Base-Backbone interact. energy: 0.781 local terms energy: -143.888288 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -41.558 Dist. restrs. and SS energy: 4.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -502.093336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.093336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.376141 (E_RNA) where: Base-Base interactions energy: -356.094 where: short stacking energy: -155.485 Base-Backbone interact. energy: -0.440 local terms energy: -150.842571 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -34.409 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -488.828812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.828812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.360371 (E_RNA) where: Base-Base interactions energy: -335.284 where: short stacking energy: -146.969 Base-Backbone interact. energy: -0.041 local terms energy: -155.035417 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -455.312251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.312251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.357622 (E_RNA) where: Base-Base interactions energy: -330.251 where: short stacking energy: -146.712 Base-Backbone interact. energy: -0.090 local terms energy: -132.016915 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: 7.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -456.872292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.872292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.156772 (E_RNA) where: Base-Base interactions energy: -317.777 where: short stacking energy: -137.931 Base-Backbone interact. energy: -2.002 local terms energy: -144.377709 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 7.284 (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: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -436.568053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.568053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.392578 (E_RNA) where: Base-Base interactions energy: -326.698 where: short stacking energy: -144.959 Base-Backbone interact. energy: -0.266 local terms energy: -116.428676 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 6.825 (S_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: 267 Temperature: 1.300000 Total energy: -347.111078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.111078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.124672 (E_RNA) where: Base-Base interactions energy: -247.342 where: short stacking energy: -103.084 Base-Backbone interact. energy: -0.713 local terms energy: -101.069269 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: -21.217 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -342.735700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.735700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.233778 (E_RNA) where: Base-Base interactions energy: -234.706 where: short stacking energy: -84.004 Base-Backbone interact. energy: -0.313 local terms energy: -113.214846 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -16.224 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -539.446881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.446881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.867567 (E_RNA) where: Base-Base interactions energy: -387.978 where: short stacking energy: -172.129 Base-Backbone interact. energy: -0.259 local terms energy: -157.630616 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -507.382123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.382123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.306248 (E_RNA) where: Base-Base interactions energy: -364.888 where: short stacking energy: -152.869 Base-Backbone interact. energy: -1.135 local terms energy: -146.283521 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -43.584 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -507.438820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.438820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.485871 (E_RNA) where: Base-Base interactions energy: -363.210 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.854 local terms energy: -150.421922 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 7.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -504.030353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.030353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.923006 (E_RNA) where: Base-Base interactions energy: -344.777 where: short stacking energy: -153.929 Base-Backbone interact. energy: -0.089 local terms energy: -166.056888 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 6.893 (S_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: 268 Temperature: 1.100000 Total energy: -467.655536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.655536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.092525 (E_RNA) where: Base-Base interactions energy: -331.009 where: short stacking energy: -137.817 Base-Backbone interact. energy: -2.240 local terms energy: -141.843541 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 7.437 (S_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: 268 Temperature: 1.150000 Total energy: -454.121175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.121175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.161714 (E_RNA) where: Base-Base interactions energy: -317.011 where: short stacking energy: -130.257 Base-Backbone interact. energy: -0.805 local terms energy: -137.346435 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -34.170 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -462.384448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.384448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.956926 (E_RNA) where: Base-Base interactions energy: -320.507 where: short stacking energy: -140.143 Base-Backbone interact. energy: -0.007 local terms energy: -148.442707 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 6.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -425.073575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.073575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.781091 (E_RNA) where: Base-Base interactions energy: -302.357 where: short stacking energy: -122.240 Base-Backbone interact. energy: -0.012 local terms energy: -128.411903 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -40.062 Dist. restrs. and SS energy: 5.708 (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: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -366.352105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.352105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.921598 (E_RNA) where: Base-Base interactions energy: -252.625 where: short stacking energy: -101.827 Base-Backbone interact. energy: -0.257 local terms energy: -116.038932 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 2.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -356.469096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.469096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.636612 (E_RNA) where: Base-Base interactions energy: -259.012 where: short stacking energy: -116.507 Base-Backbone interact. energy: -0.168 local terms energy: -99.456513 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -24.038 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -530.698776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.698776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.244379 (E_RNA) where: Base-Base interactions energy: -377.673 where: short stacking energy: -160.635 Base-Backbone interact. energy: -0.733 local terms energy: -157.838462 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -43.186 Dist. restrs. and SS energy: 5.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -510.575834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.575834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.894101 (E_RNA) where: Base-Base interactions energy: -354.864 where: short stacking energy: -150.476 Base-Backbone interact. energy: -0.513 local terms energy: -161.516364 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 6.318 (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: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -493.280618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.280618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.235553 (E_RNA) where: Base-Base interactions energy: -361.744 where: short stacking energy: -135.230 Base-Backbone interact. energy: -0.259 local terms energy: -138.231708 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: 6.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -499.504014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.504014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.578527 (E_RNA) where: Base-Base interactions energy: -344.893 where: short stacking energy: -156.207 Base-Backbone interact. energy: -0.222 local terms energy: -160.463738 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -480.318333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.318333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.852925 (E_RNA) where: Base-Base interactions energy: -346.479 where: short stacking energy: -143.423 Base-Backbone interact. energy: -0.077 local terms energy: -141.296525 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -43.464 Dist. restrs. and SS energy: 7.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -462.365691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.365691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.502805 (E_RNA) where: Base-Base interactions energy: -341.618 where: short stacking energy: -142.321 Base-Backbone interact. energy: -1.805 local terms energy: -126.079053 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -44.155 Dist. restrs. and SS energy: 7.137 (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: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -438.981604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.981604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.120656 (E_RNA) where: Base-Base interactions energy: -301.222 where: short stacking energy: -112.763 Base-Backbone interact. energy: -0.047 local terms energy: -138.851218 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 1.139 (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: 10 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -400.658601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.658601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.420842 (E_RNA) where: Base-Base interactions energy: -289.267 where: short stacking energy: -114.705 Base-Backbone interact. energy: -0.071 local terms energy: -123.082966 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 11.762 (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: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -397.038496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.038496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.956380 (E_RNA) where: Base-Base interactions energy: -264.217 where: short stacking energy: -112.221 Base-Backbone interact. energy: -0.678 local terms energy: -135.060873 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -29.667 Dist. restrs. and SS energy: 2.918 (S_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: 269 Temperature: 1.350000 Total energy: -343.183788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.183788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.142591 (E_RNA) where: Base-Base interactions energy: -246.327 where: short stacking energy: -98.314 Base-Backbone interact. energy: 0.161 local terms energy: -100.976500 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: 3.959 (S_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: 270 Temperature: 0.900000 Total energy: -545.427884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.427884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.800974 (E_RNA) where: Base-Base interactions energy: -392.372 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.132 local terms energy: -159.297349 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 6.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -540.063130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.063130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.484804 (E_RNA) where: Base-Base interactions energy: -388.601 where: short stacking energy: -157.381 Base-Backbone interact. energy: -0.105 local terms energy: -156.778867 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -43.486 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -526.970172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.970172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.899257 (E_RNA) where: Base-Base interactions energy: -370.630 where: short stacking energy: -159.753 Base-Backbone interact. energy: -0.173 local terms energy: -163.096583 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -502.103432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.103432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.300493 (E_RNA) where: Base-Base interactions energy: -344.311 where: short stacking energy: -153.292 Base-Backbone interact. energy: -0.093 local terms energy: -165.896763 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -47.478 Dist. restrs. and SS energy: 8.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -464.081198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.081198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.515854 (E_RNA) where: Base-Base interactions energy: -328.833 where: short stacking energy: -137.417 Base-Backbone interact. energy: -0.159 local terms energy: -139.524238 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 4.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -490.799995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.799995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.761778 (E_RNA) where: Base-Base interactions energy: -352.850 where: short stacking energy: -156.456 Base-Backbone interact. energy: -0.859 local terms energy: -143.052561 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -41.651 Dist. restrs. and SS energy: 5.962 (S_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: 270 Temperature: 1.200000 Total energy: -411.465407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.465407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.376174 (E_RNA) where: Base-Base interactions energy: -278.094 where: short stacking energy: -119.320 Base-Backbone interact. energy: -0.422 local terms energy: -136.859929 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -29.992 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -416.744616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.744616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.229925 (E_RNA) where: Base-Base interactions energy: -301.464 where: short stacking energy: -122.824 Base-Backbone interact. energy: -0.396 local terms energy: -117.370072 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -30.346 Dist. restrs. and SS energy: 2.485 (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: 3 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -363.337902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.337902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.930238 (E_RNA) where: Base-Base interactions energy: -258.021 where: short stacking energy: -105.592 Base-Backbone interact. energy: 1.723 local terms energy: -113.632297 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -22.662 Dist. restrs. and SS energy: 6.592 (S_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: 270 Temperature: 1.350000 Total energy: -367.176233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.176233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.740662 (E_RNA) where: Base-Base interactions energy: -256.444 where: short stacking energy: -106.572 Base-Backbone interact. energy: 1.524 local terms energy: -117.820171 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -25.837 Dist. restrs. and SS energy: 5.564 (S_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: 271 Temperature: 0.900000 Total energy: -539.843453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.843453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.366031 (E_RNA) where: Base-Base interactions energy: -378.413 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.420 local terms energy: -167.533659 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 6.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -519.013727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.013727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.539779 (E_RNA) where: Base-Base interactions energy: -364.959 where: short stacking energy: -154.103 Base-Backbone interact. energy: 0.239 local terms energy: -160.820264 where: bonds (distance) C4'-P energy: -34.801 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -45.578 Dist. restrs. and SS energy: 6.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -517.363699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.363699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.617809 (E_RNA) where: Base-Base interactions energy: -376.473 where: short stacking energy: -147.734 Base-Backbone interact. energy: -0.950 local terms energy: -146.194910 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 6.254 (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: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -487.981372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.981372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.658220 (E_RNA) where: Base-Base interactions energy: -337.020 where: short stacking energy: -146.125 Base-Backbone interact. energy: -0.523 local terms energy: -157.115136 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -31.691 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 6.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -466.364621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.364621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.517896 (E_RNA) where: Base-Base interactions energy: -326.380 where: short stacking energy: -136.619 Base-Backbone interact. energy: -0.016 local terms energy: -148.122283 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -38.372 Dist. restrs. and SS energy: 8.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -431.279992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.279992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.653533 (E_RNA) where: Base-Base interactions energy: -299.892 where: short stacking energy: -112.014 Base-Backbone interact. energy: -0.762 local terms energy: -136.000130 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 5.374 (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: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -457.505575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.505575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.880119 (E_RNA) where: Base-Base interactions energy: -318.458 where: short stacking energy: -137.290 Base-Backbone interact. energy: -0.291 local terms energy: -146.131356 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -44.442 Dist. restrs. and SS energy: 7.375 (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: 3 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -430.191754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.191754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.028379 (E_RNA) where: Base-Base interactions energy: -297.592 where: short stacking energy: -121.899 Base-Backbone interact. energy: -0.605 local terms energy: -136.831987 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -30.909 Dist. restrs. and SS energy: 4.837 (S_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: 271 Temperature: 1.300000 Total energy: -395.171297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.171297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.722891 (E_RNA) where: Base-Base interactions energy: -277.688 where: short stacking energy: -109.640 Base-Backbone interact. energy: -0.996 local terms energy: -122.038875 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -23.280 Dist. restrs. and SS energy: 5.552 (S_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: 271 Temperature: 1.350000 Total energy: -372.631873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.631873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.413445 (E_RNA) where: Base-Base interactions energy: -269.143 where: short stacking energy: -114.788 Base-Backbone interact. energy: -1.125 local terms energy: -103.145274 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -26.525 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: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -533.277029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.277029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.257781 (E_RNA) where: Base-Base interactions energy: -382.906 where: short stacking energy: -160.378 Base-Backbone interact. energy: -0.065 local terms energy: -157.287681 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -35.513 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -46.107 Dist. restrs. and SS energy: 6.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -508.014586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.014586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.604579 (E_RNA) where: Base-Base interactions energy: -362.640 where: short stacking energy: -142.101 Base-Backbone interact. energy: -0.090 local terms energy: -148.875162 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -529.986509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.986509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.566475 (E_RNA) where: Base-Base interactions energy: -381.410 where: short stacking energy: -164.308 Base-Backbone interact. energy: -0.713 local terms energy: -154.443352 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -32.690 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -48.768 Dist. restrs. and SS energy: 6.580 (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: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -464.155797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.155797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.432517 (E_RNA) where: Base-Base interactions energy: -329.380 where: short stacking energy: -138.832 Base-Backbone interact. energy: -0.758 local terms energy: -140.294873 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -32.410 Dist. restrs. and SS energy: 6.277 (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: 272 Temperature: 1.100000 Total energy: -474.136136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.136136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.356410 (E_RNA) where: Base-Base interactions energy: -328.785 where: short stacking energy: -136.816 Base-Backbone interact. energy: -0.165 local terms energy: -152.405823 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -40.720 Dist. restrs. and SS energy: 7.220 (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: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -438.155137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.155137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.374770 (E_RNA) where: Base-Base interactions energy: -305.895 where: short stacking energy: -118.146 Base-Backbone interact. energy: -0.777 local terms energy: -137.702890 where: bonds (distance) C4'-P energy: -33.128 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -30.071 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -460.814102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.814102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.587511 (E_RNA) where: Base-Base interactions energy: -329.699 where: short stacking energy: -143.721 Base-Backbone interact. energy: 0.193 local terms energy: -136.081563 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -38.118 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -410.849436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.849436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.042106 (E_RNA) where: Base-Base interactions energy: -274.982 where: short stacking energy: -116.268 Base-Backbone interact. energy: 0.331 local terms energy: -137.391025 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -403.165803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.165803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.354821 (E_RNA) where: Base-Base interactions energy: -279.468 where: short stacking energy: -126.385 Base-Backbone interact. energy: -0.132 local terms energy: -126.754404 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -34.116 Dist. restrs. and SS energy: 3.189 (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: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -374.157760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.157760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.033827 (E_RNA) where: Base-Base interactions energy: -256.859 where: short stacking energy: -116.151 Base-Backbone interact. energy: -1.203 local terms energy: -116.972460 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -34.560 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: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -538.595740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.595740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.040539 (E_RNA) where: Base-Base interactions energy: -379.726 where: short stacking energy: -153.617 Base-Backbone interact. energy: -0.746 local terms energy: -163.568442 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. 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: -528.846937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.846937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.880695 (E_RNA) where: Base-Base interactions energy: -381.240 where: short stacking energy: -163.879 Base-Backbone interact. energy: -0.086 local terms energy: -154.554096 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -46.236 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -499.238232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.238232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.356475 (E_RNA) where: Base-Base interactions energy: -356.751 where: short stacking energy: -146.092 Base-Backbone interact. energy: -0.160 local terms energy: -148.444815 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 6.118 (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: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -484.018743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.018743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.949353 (E_RNA) where: Base-Base interactions energy: -330.185 where: short stacking energy: -150.709 Base-Backbone interact. energy: -0.700 local terms energy: -159.063664 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -42.784 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -472.182766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.182766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.172887 (E_RNA) where: Base-Base interactions energy: -336.837 where: short stacking energy: -150.173 Base-Backbone interact. energy: 0.617 local terms energy: -141.952598 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 5.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -465.949164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.949164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.098311 (E_RNA) where: Base-Base interactions energy: -329.363 where: short stacking energy: -143.026 Base-Backbone interact. energy: 0.023 local terms energy: -141.758401 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -42.163 Dist. restrs. and SS energy: 5.149 (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: 273 Temperature: 1.200000 Total energy: -459.976085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.976085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.348909 (E_RNA) where: Base-Base interactions energy: -327.184 where: short stacking energy: -132.598 Base-Backbone interact. energy: -0.402 local terms energy: -136.763064 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 4.373 (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: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -399.231496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.231496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.320277 (E_RNA) where: Base-Base interactions energy: -273.229 where: short stacking energy: -108.677 Base-Backbone interact. energy: -0.542 local terms energy: -127.548861 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 2.089 (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: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -372.653306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.653306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.108635 (E_RNA) where: Base-Base interactions energy: -257.857 where: short stacking energy: -101.111 Base-Backbone interact. energy: -0.534 local terms energy: -117.717980 where: bonds (distance) C4'-P energy: -21.438 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 3.455 (S_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: -355.635487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.635487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.847831 (E_RNA) where: Base-Base interactions energy: -253.542 where: short stacking energy: -100.992 Base-Backbone interact. energy: -1.552 local terms energy: -102.753779 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -532.371380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.371380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.586954 (E_RNA) where: Base-Base interactions energy: -376.918 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.863 local terms energy: -160.805485 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -31.566 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 6.216 (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: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -535.423410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.423410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.756842 (E_RNA) where: Base-Base interactions energy: -380.694 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.729 local terms energy: -161.333380 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -33.110 flat angles P-C4'-P energy: -29.527 tors. eta vs tors. theta energy: -45.322 Dist. restrs. and SS energy: 7.333 (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: 274 Temperature: 1.000000 Total energy: -521.365635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.365635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.879381 (E_RNA) where: Base-Base interactions energy: -369.183 where: short stacking energy: -157.641 Base-Backbone interact. energy: -0.224 local terms energy: -158.471932 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -38.046 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -43.341 Dist. restrs. and SS energy: 6.514 (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: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -513.103414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.103414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.365272 (E_RNA) where: Base-Base interactions energy: -367.314 where: short stacking energy: -147.736 Base-Backbone interact. energy: -0.120 local terms energy: -150.931347 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -40.195 Dist. restrs. and SS energy: 5.262 (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: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -470.496224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.496224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.197949 (E_RNA) where: Base-Base interactions energy: -336.235 where: short stacking energy: -134.170 Base-Backbone interact. energy: -1.230 local terms energy: -137.733206 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -40.100 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: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -448.840075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.840075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.322907 (E_RNA) where: Base-Base interactions energy: -317.690 where: short stacking energy: -130.900 Base-Backbone interact. energy: -0.360 local terms energy: -137.272856 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 6.483 (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: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -449.105310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.105310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.501597 (E_RNA) where: Base-Base interactions energy: -330.287 where: short stacking energy: -150.652 Base-Backbone interact. energy: -0.912 local terms energy: -124.302422 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 6.396 (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: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -385.634720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.634720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.452249 (E_RNA) where: Base-Base interactions energy: -264.355 where: short stacking energy: -115.242 Base-Backbone interact. energy: -1.696 local terms energy: -122.401506 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 2.818 (S_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: -393.348964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.348964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.042789 (E_RNA) where: Base-Base interactions energy: -274.203 where: short stacking energy: -134.881 Base-Backbone interact. energy: 0.277 local terms energy: -122.117058 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 2.694 (S_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: -356.997817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.997817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.779599 (E_RNA) where: Base-Base interactions energy: -253.404 where: short stacking energy: -99.949 Base-Backbone interact. energy: -0.269 local terms energy: -105.106415 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -538.939047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.939047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.477259 (E_RNA) where: Base-Base interactions energy: -381.976 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.125 local terms energy: -162.375987 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -533.586492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.586492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.389538 (E_RNA) where: Base-Base interactions energy: -374.508 where: short stacking energy: -161.834 Base-Backbone interact. energy: -0.131 local terms energy: -163.750024 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: 4.803 (S_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: 275 Temperature: 1.000000 Total energy: -521.923404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.923404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.001290 (E_RNA) where: Base-Base interactions energy: -369.756 where: short stacking energy: -153.771 Base-Backbone interact. energy: -1.026 local terms energy: -156.219719 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 5.078 (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: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -499.610515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.610515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.861898 (E_RNA) where: Base-Base interactions energy: -357.739 where: short stacking energy: -152.009 Base-Backbone interact. energy: -0.669 local terms energy: -150.453840 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 9.251 (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: 6 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -480.870099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.870099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.754594 (E_RNA) where: Base-Base interactions energy: -338.932 where: short stacking energy: -144.561 Base-Backbone interact. energy: -0.051 local terms energy: -146.771578 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 4.884 (S_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: 275 Temperature: 1.150000 Total energy: -467.635333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.635333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.120855 (E_RNA) where: Base-Base interactions energy: -340.206 where: short stacking energy: -145.336 Base-Backbone interact. energy: -0.236 local terms energy: -133.678767 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -430.388065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.388065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.893161 (E_RNA) where: Base-Base interactions energy: -310.135 where: short stacking energy: -127.252 Base-Backbone interact. energy: -0.125 local terms energy: -126.633834 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -393.710668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.710668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.599148 (E_RNA) where: Base-Base interactions energy: -282.929 where: short stacking energy: -122.532 Base-Backbone interact. energy: 3.735 local terms energy: -122.404639 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -31.647 Dist. restrs. and SS energy: 7.888 (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: 4 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -374.663351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.663351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.257518 (E_RNA) where: Base-Base interactions energy: -267.511 where: short stacking energy: -113.687 Base-Backbone interact. energy: -1.213 local terms energy: -112.534033 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 6.594 (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: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -369.702345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.702345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.649902 (E_RNA) where: Base-Base interactions energy: -254.963 where: short stacking energy: -91.804 Base-Backbone interact. energy: 0.036 local terms energy: -116.722548 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -547.031006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.031006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.981545 (E_RNA) where: Base-Base interactions energy: -386.753 where: short stacking energy: -163.366 Base-Backbone interact. energy: -0.117 local terms energy: -165.111884 where: bonds (distance) C4'-P energy: -31.740 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -541.430780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.430780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.037876 (E_RNA) where: Base-Base interactions energy: -380.695 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.569 local terms energy: -165.773348 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -22.043 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 5.607 (S_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: 276 Temperature: 1.000000 Total energy: -524.245101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.245101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.707035 (E_RNA) where: Base-Base interactions energy: -374.399 where: short stacking energy: -153.128 Base-Backbone interact. energy: -0.751 local terms energy: -153.556885 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -41.643 Dist. restrs. and SS energy: 4.462 (S_DIST_RNA) chem. 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: -508.147953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.147953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.094828 (E_RNA) where: Base-Base interactions energy: -370.250 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.678 local terms energy: -144.166484 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -47.944 Dist. restrs. and SS energy: 6.947 (S_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: 276 Temperature: 1.100000 Total energy: -489.268107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.268107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.718976 (E_RNA) where: Base-Base interactions energy: -353.654 where: short stacking energy: -149.558 Base-Backbone interact. energy: -0.175 local terms energy: -141.889654 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 6.451 (S_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: 276 Temperature: 1.150000 Total energy: -463.519133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.519133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.762595 (E_RNA) where: Base-Base interactions energy: -318.453 where: short stacking energy: -140.929 Base-Backbone interact. energy: -1.773 local terms energy: -149.536517 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -43.606 Dist. restrs. and SS energy: 6.243 (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: 3 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -458.500244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.500244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.943796 (E_RNA) where: Base-Base interactions energy: -317.076 where: short stacking energy: -131.663 Base-Backbone interact. energy: 0.968 local terms energy: -149.835311 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 7.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -382.869737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.869737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.189166 (E_RNA) where: Base-Base interactions energy: -267.841 where: short stacking energy: -94.895 Base-Backbone interact. energy: -1.534 local terms energy: -116.814661 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -19.672 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -385.510275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.510275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.475421 (E_RNA) where: Base-Base interactions energy: -265.931 where: short stacking energy: -110.974 Base-Backbone interact. energy: -0.415 local terms energy: -122.129400 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -357.106531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.106531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.833994 (E_RNA) where: Base-Base interactions energy: -243.365 where: short stacking energy: -97.293 Base-Backbone interact. energy: 2.015 local terms energy: -118.484884 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -22.641 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -542.967861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.967861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.390421 (E_RNA) where: Base-Base interactions energy: -383.588 where: short stacking energy: -162.307 Base-Backbone interact. energy: -0.494 local terms energy: -165.308026 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 6.423 (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: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -526.985010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.985010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.868761 (E_RNA) where: Base-Base interactions energy: -371.038 where: short stacking energy: -163.958 Base-Backbone interact. energy: -0.369 local terms energy: -162.461243 where: bonds (distance) C4'-P energy: -30.796 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 6.884 (S_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: 277 Temperature: 1.000000 Total energy: -520.263789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.263789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.907748 (E_RNA) where: Base-Base interactions energy: -365.322 where: short stacking energy: -156.602 Base-Backbone interact. energy: -0.079 local terms energy: -162.506250 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -36.122 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 7.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -495.427588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.427588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.688208 (E_RNA) where: Base-Base interactions energy: -342.899 where: short stacking energy: -148.362 Base-Backbone interact. energy: -0.295 local terms energy: -157.493996 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -36.047 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -43.357 Dist. restrs. and SS energy: 5.261 (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: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -502.032685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.032685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.161062 (E_RNA) where: Base-Base interactions energy: -348.429 where: short stacking energy: -158.377 Base-Backbone interact. energy: -0.067 local terms energy: -158.664774 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -30.219 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 5.128 (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: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -471.685515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.685515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.020417 (E_RNA) where: Base-Base interactions energy: -348.182 where: short stacking energy: -143.354 Base-Backbone interact. energy: -0.485 local terms energy: -128.353625 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 5.335 (S_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: -460.190459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.190459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.408184 (E_RNA) where: Base-Base interactions energy: -314.321 where: short stacking energy: -143.920 Base-Backbone interact. energy: -0.106 local terms energy: -151.981063 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 6.218 (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: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -394.896804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.896804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.682054 (E_RNA) where: Base-Base interactions energy: -272.158 where: short stacking energy: -111.715 Base-Backbone interact. energy: -0.438 local terms energy: -125.085336 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 2.785 (S_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: 277 Temperature: 1.300000 Total energy: -388.075521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.075521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.630106 (E_RNA) where: Base-Base interactions energy: -275.468 where: short stacking energy: -121.232 Base-Backbone interact. energy: -0.611 local terms energy: -114.551383 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -25.443 Dist. restrs. and SS energy: 2.555 (S_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: 277 Temperature: 1.350000 Total energy: -336.516735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.516735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.779712 (E_RNA) where: Base-Base interactions energy: -229.620 where: short stacking energy: -87.457 Base-Backbone interact. energy: 1.255 local terms energy: -109.415093 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -19.326 Dist. restrs. and SS energy: 1.263 (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: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -530.143018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.143018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.269978 (E_RNA) where: Base-Base interactions energy: -369.869 where: short stacking energy: -163.792 Base-Backbone interact. energy: -0.356 local terms energy: -165.044480 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 5.127 (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: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -538.051166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.051166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.660092 (E_RNA) where: Base-Base interactions energy: -375.158 where: short stacking energy: -160.473 Base-Backbone interact. energy: -0.125 local terms energy: -168.377716 where: bonds (distance) C4'-P energy: -34.682 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 5.609 (S_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: 278 Temperature: 1.000000 Total energy: -512.445832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.445832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.093541 (E_RNA) where: Base-Base interactions energy: -349.946 where: short stacking energy: -145.047 Base-Backbone interact. energy: -0.545 local terms energy: -169.603200 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 7.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -484.824736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.824736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.910247 (E_RNA) where: Base-Base interactions energy: -337.127 where: short stacking energy: -143.628 Base-Backbone interact. energy: 0.467 local terms energy: -155.250231 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -42.820 Dist. restrs. and SS energy: 7.086 (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: 278 Temperature: 1.100000 Total energy: -497.517440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.517440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.736898 (E_RNA) where: Base-Base interactions energy: -349.347 where: short stacking energy: -158.660 Base-Backbone interact. energy: 0.362 local terms energy: -154.752386 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 6.219 (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: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -444.082209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.082209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.146628 (E_RNA) where: Base-Base interactions energy: -315.269 where: short stacking energy: -141.355 Base-Backbone interact. energy: -0.167 local terms energy: -137.710823 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -33.731 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 9.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -455.225674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.225674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.851533 (E_RNA) where: Base-Base interactions energy: -320.911 where: short stacking energy: -127.417 Base-Backbone interact. energy: -0.648 local terms energy: -136.292798 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -31.705 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -39.357 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -438.984934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.984934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.945716 (E_RNA) where: Base-Base interactions energy: -305.238 where: short stacking energy: -131.655 Base-Backbone interact. energy: -0.033 local terms energy: -138.674632 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 4.961 (S_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: 278 Temperature: 1.300000 Total energy: -383.932473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.932473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.172358 (E_RNA) where: Base-Base interactions energy: -263.662 where: short stacking energy: -106.773 Base-Backbone interact. energy: -0.574 local terms energy: -120.936329 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -31.789 Dist. restrs. and SS energy: 1.240 (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: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -354.680453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.680453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.231434 (E_RNA) where: Base-Base interactions energy: -242.764 where: short stacking energy: -91.858 Base-Backbone interact. energy: -0.092 local terms energy: -114.375219 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -12.882 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -532.280725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.280725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.037834 (E_RNA) where: Base-Base interactions energy: -369.886 where: short stacking energy: -151.486 Base-Backbone interact. energy: -0.395 local terms energy: -168.757675 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 6.757 (S_DIST_RNA) chem. 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: -529.721941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.721941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.323375 (E_RNA) where: Base-Base interactions energy: -378.016 where: short stacking energy: -157.167 Base-Backbone interact. energy: -0.131 local terms energy: -155.176390 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -518.809440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.809440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.891261 (E_RNA) where: Base-Base interactions energy: -367.005 where: short stacking energy: -146.177 Base-Backbone interact. energy: -0.104 local terms energy: -158.782825 where: bonds (distance) C4'-P energy: -33.463 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -44.879 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -490.829239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.829239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.546731 (E_RNA) where: Base-Base interactions energy: -331.756 where: short stacking energy: -144.976 Base-Backbone interact. energy: -0.039 local terms energy: -166.751542 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -36.905 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 7.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -475.058881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.058881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.187752 (E_RNA) where: Base-Base interactions energy: -339.182 where: short stacking energy: -139.318 Base-Backbone interact. energy: -0.164 local terms energy: -141.841235 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -457.184613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.184613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.687535 (E_RNA) where: Base-Base interactions energy: -314.482 where: short stacking energy: -136.264 Base-Backbone interact. energy: -1.977 local terms energy: -147.228459 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 6.503 (S_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: 279 Temperature: 1.200000 Total energy: -456.538105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.538105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.442579 (E_RNA) where: Base-Base interactions energy: -325.351 where: short stacking energy: -145.453 Base-Backbone interact. energy: -0.089 local terms energy: -139.003004 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 7.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -449.877529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.877529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.607117 (E_RNA) where: Base-Base interactions energy: -322.501 where: short stacking energy: -136.697 Base-Backbone interact. energy: -0.040 local terms energy: -133.066023 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 5.730 (S_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: 279 Temperature: 1.300000 Total energy: -428.418676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.418676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.620347 (E_RNA) where: Base-Base interactions energy: -290.283 where: short stacking energy: -125.646 Base-Backbone interact. energy: -0.276 local terms energy: -143.061015 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -36.809 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -340.056812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.056812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.639529 (E_RNA) where: Base-Base interactions energy: -245.100 where: short stacking energy: -99.191 Base-Backbone interact. energy: -0.392 local terms energy: -97.146620 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -3.082 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: 2.583 (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: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -539.769680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.769680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.732285 (E_RNA) where: Base-Base interactions energy: -382.464 where: short stacking energy: -168.788 Base-Backbone interact. energy: -1.145 local terms energy: -163.123046 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 6.963 (S_DIST_RNA) chem. 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: -539.277131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.277131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.102380 (E_RNA) where: Base-Base interactions energy: -381.041 where: short stacking energy: -152.061 Base-Backbone interact. energy: -0.227 local terms energy: -162.833596 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 4.825 (S_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: -513.997147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.997147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.996667 (E_RNA) where: Base-Base interactions energy: -375.035 where: short stacking energy: -150.539 Base-Backbone interact. energy: -0.275 local terms energy: -143.686808 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 5.000 (S_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: 280 Temperature: 1.050000 Total energy: -475.244093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.244093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.033141 (E_RNA) where: Base-Base interactions energy: -328.559 where: short stacking energy: -132.932 Base-Backbone interact. energy: 1.234 local terms energy: -153.707539 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -32.926 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -39.362 Dist. restrs. and SS energy: 5.789 (S_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: 280 Temperature: 1.100000 Total energy: -486.485337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.485337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.457711 (E_RNA) where: Base-Base interactions energy: -331.803 where: short stacking energy: -150.649 Base-Backbone interact. energy: -0.107 local terms energy: -158.548442 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -29.369 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 3.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -472.725664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.725664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.488600 (E_RNA) where: Base-Base interactions energy: -331.056 where: short stacking energy: -136.742 Base-Backbone interact. energy: -0.101 local terms energy: -146.331931 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: 4.763 (S_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: -436.760544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.760544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.158743 (E_RNA) where: Base-Base interactions energy: -289.466 where: short stacking energy: -117.184 Base-Backbone interact. energy: -0.341 local terms energy: -151.352253 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 4.398 (S_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: 280 Temperature: 1.250000 Total energy: -425.264629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.264629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.368522 (E_RNA) where: Base-Base interactions energy: -291.531 where: short stacking energy: -122.739 Base-Backbone interact. energy: -0.266 local terms energy: -140.571125 where: bonds (distance) C4'-P energy: -29.108 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -416.751304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.751304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.225052 (E_RNA) where: Base-Base interactions energy: -299.624 where: short stacking energy: -142.171 Base-Backbone interact. energy: -0.394 local terms energy: -118.206420 where: bonds (distance) C4'-P energy: -13.213 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 1.474 (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: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -352.243151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.243151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.438477 (E_RNA) where: Base-Base interactions energy: -239.777 where: short stacking energy: -101.618 Base-Backbone interact. energy: -0.530 local terms energy: -119.131588 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -23.858 Dist. restrs. and SS energy: 7.195 (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: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -540.885661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.885661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.139549 (E_RNA) where: Base-Base interactions energy: -390.678 where: short stacking energy: -159.967 Base-Backbone interact. energy: -0.560 local terms energy: -156.901838 where: bonds (distance) C4'-P energy: -33.490 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 7.254 (S_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: -527.246327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.246327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.775600 (E_RNA) where: Base-Base interactions energy: -384.211 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.704 local terms energy: -149.860069 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -45.475 Dist. restrs. and SS energy: 7.529 (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: 8 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -522.066631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.066631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.751978 (E_RNA) where: Base-Base interactions energy: -374.090 where: short stacking energy: -157.186 Base-Backbone interact. energy: -0.386 local terms energy: -152.276661 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 4.685 (S_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: 281 Temperature: 1.050000 Total energy: -483.268329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.268329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.560511 (E_RNA) where: Base-Base interactions energy: -338.888 where: short stacking energy: -129.979 Base-Backbone interact. energy: -1.630 local terms energy: -148.042669 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 5.292 (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: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -461.743270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.743270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.265432 (E_RNA) where: Base-Base interactions energy: -327.242 where: short stacking energy: -126.326 Base-Backbone interact. energy: -1.283 local terms energy: -136.740497 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -483.376039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.376039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.881026 (E_RNA) where: Base-Base interactions energy: -335.201 where: short stacking energy: -148.186 Base-Backbone interact. energy: -0.028 local terms energy: -153.651556 where: bonds (distance) C4'-P energy: -29.380 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 5.505 (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: 281 Temperature: 1.200000 Total energy: -449.039241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.039241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.927752 (E_RNA) where: Base-Base interactions energy: -319.830 where: short stacking energy: -131.660 Base-Backbone interact. energy: -0.132 local terms energy: -132.966039 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -444.066544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.066544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.615571 (E_RNA) where: Base-Base interactions energy: -320.130 where: short stacking energy: -133.947 Base-Backbone interact. energy: 0.935 local terms energy: -130.420421 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -37.539 Dist. restrs. and SS energy: 5.549 (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: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -417.892910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.892910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.275543 (E_RNA) where: Base-Base interactions energy: -300.204 where: short stacking energy: -131.234 Base-Backbone interact. energy: -0.499 local terms energy: -120.572549 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 3.383 (S_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: 281 Temperature: 1.350000 Total energy: -321.334799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.334799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.216839 (E_RNA) where: Base-Base interactions energy: -238.049 where: short stacking energy: -79.468 Base-Backbone interact. energy: -0.844 local terms energy: -86.324211 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -11.827 Dist. restrs. and SS energy: 3.882 (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: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -547.610551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.610551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.035733 (E_RNA) where: Base-Base interactions energy: -379.888 where: short stacking energy: -154.904 Base-Backbone interact. energy: -0.177 local terms energy: -173.971349 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 6.425 (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: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -524.133168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.133168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.039016 (E_RNA) where: Base-Base interactions energy: -383.122 where: short stacking energy: -155.470 Base-Backbone interact. energy: -0.125 local terms energy: -147.792678 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -39.303 Dist. restrs. and SS energy: 6.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -521.753656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.753656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.838692 (E_RNA) where: Base-Base interactions energy: -366.935 where: short stacking energy: -153.540 Base-Backbone interact. energy: -0.338 local terms energy: -161.565770 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -34.805 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 7.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -472.115430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.115430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.448710 (E_RNA) where: Base-Base interactions energy: -328.883 where: short stacking energy: -138.919 Base-Backbone interact. energy: 0.615 local terms energy: -151.180406 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 7.333 (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: 282 Temperature: 1.100000 Total energy: -478.785171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.785171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.557173 (E_RNA) where: Base-Base interactions energy: -332.920 where: short stacking energy: -144.724 Base-Backbone interact. energy: -0.394 local terms energy: -152.242763 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -44.470 Dist. restrs. and SS energy: 6.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -467.239579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.239579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.207981 (E_RNA) where: Base-Base interactions energy: -321.077 where: short stacking energy: -136.603 Base-Backbone interact. energy: -2.227 local terms energy: -149.904043 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -27.999 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: 5.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -452.693860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.693860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.233384 (E_RNA) where: Base-Base interactions energy: -318.432 where: short stacking energy: -133.565 Base-Backbone interact. energy: 0.368 local terms energy: -141.169824 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 6.540 (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: 282 Temperature: 1.250000 Total energy: -450.461556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.461556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.366713 (E_RNA) where: Base-Base interactions energy: -323.059 where: short stacking energy: -124.924 Base-Backbone interact. energy: -0.179 local terms energy: -134.128615 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -30.693 Dist. restrs. and SS energy: 6.905 (S_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: 282 Temperature: 1.300000 Total energy: -418.710969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.710969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.176726 (E_RNA) where: Base-Base interactions energy: -286.223 where: short stacking energy: -118.589 Base-Backbone interact. energy: -0.504 local terms energy: -133.449434 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 1.466 (S_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: 282 Temperature: 1.350000 Total energy: -308.451486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.451486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.477159 (E_RNA) where: Base-Base interactions energy: -218.446 where: short stacking energy: -92.284 Base-Backbone interact. energy: 2.663 local terms energy: -99.694511 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -17.527 Dist. restrs. and SS energy: 7.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -542.930635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.930635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.035989 (E_RNA) where: Base-Base interactions energy: -384.783 where: short stacking energy: -148.718 Base-Backbone interact. energy: -0.102 local terms energy: -162.151096 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -43.595 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -537.100188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.100188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.212795 (E_RNA) where: Base-Base interactions energy: -379.533 where: short stacking energy: -160.344 Base-Backbone interact. energy: -0.118 local terms energy: -162.561527 where: bonds (distance) C4'-P energy: -32.229 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 5.113 (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: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -521.096499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.096499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.042862 (E_RNA) where: Base-Base interactions energy: -359.827 where: short stacking energy: -140.810 Base-Backbone interact. energy: -0.821 local terms energy: -163.394528 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -41.304 Dist. restrs. and SS energy: 2.946 (S_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: 283 Temperature: 1.050000 Total energy: -473.415590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.415590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.832782 (E_RNA) where: Base-Base interactions energy: -329.324 where: short stacking energy: -140.647 Base-Backbone interact. energy: -0.318 local terms energy: -149.191385 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -39.627 Dist. restrs. and SS energy: 5.417 (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: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -479.322409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.322409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.133154 (E_RNA) where: Base-Base interactions energy: -336.135 where: short stacking energy: -132.802 Base-Backbone interact. energy: -0.223 local terms energy: -146.775173 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -462.552006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.552006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.167464 (E_RNA) where: Base-Base interactions energy: -322.042 where: short stacking energy: -141.388 Base-Backbone interact. energy: -0.676 local terms energy: -147.449572 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 7.615 (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: 2 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -439.227843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.227843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.485651 (E_RNA) where: Base-Base interactions energy: -304.322 where: short stacking energy: -134.187 Base-Backbone interact. energy: 0.779 local terms energy: -143.942759 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 8.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -434.209385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.209385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.209187 (E_RNA) where: Base-Base interactions energy: -297.699 where: short stacking energy: -126.813 Base-Backbone interact. energy: -0.070 local terms energy: -140.440169 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 4.000 (S_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: 283 Temperature: 1.300000 Total energy: -391.006410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.006410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.074075 (E_RNA) where: Base-Base interactions energy: -256.633 where: short stacking energy: -116.118 Base-Backbone interact. energy: -0.112 local terms energy: -137.329135 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -333.373774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.373774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.507957 (E_RNA) where: Base-Base interactions energy: -237.533 where: short stacking energy: -90.778 Base-Backbone interact. energy: -0.688 local terms energy: -96.286747 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -15.514 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -536.767762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.767762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.043905 (E_RNA) where: Base-Base interactions energy: -377.311 where: short stacking energy: -168.640 Base-Backbone interact. energy: -0.286 local terms energy: -164.447141 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -28.255 flat angles C4'-P-C4' energy: -36.872 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 5.276 (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: 9 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -539.896869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.896869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.855570 (E_RNA) where: Base-Base interactions energy: -385.123 where: short stacking energy: -147.617 Base-Backbone interact. energy: 0.730 local terms energy: -163.462192 where: bonds (distance) C4'-P energy: -29.458 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 7.959 (S_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: 284 Temperature: 1.000000 Total energy: -490.659275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.659275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.101512 (E_RNA) where: Base-Base interactions energy: -339.300 where: short stacking energy: -155.500 Base-Backbone interact. energy: -0.214 local terms energy: -157.587441 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -512.945839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.945839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.339691 (E_RNA) where: Base-Base interactions energy: -353.788 where: short stacking energy: -153.726 Base-Backbone interact. energy: -0.865 local terms energy: -164.686689 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 6.394 (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: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -463.474786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.474786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.277211 (E_RNA) where: Base-Base interactions energy: -322.858 where: short stacking energy: -136.760 Base-Backbone interact. energy: -0.180 local terms energy: -148.240059 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -26.795 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 7.802 (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: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -463.363705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.363705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.749134 (E_RNA) where: Base-Base interactions energy: -327.806 where: short stacking energy: -135.422 Base-Backbone interact. energy: -0.010 local terms energy: -141.932389 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -42.762 Dist. restrs. and SS energy: 6.385 (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: 284 Temperature: 1.200000 Total energy: -458.695932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.695932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.039599 (E_RNA) where: Base-Base interactions energy: -325.767 where: short stacking energy: -144.653 Base-Backbone interact. energy: -0.043 local terms energy: -140.229250 where: bonds (distance) C4'-P energy: -30.014 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: 7.344 (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: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -422.643031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.643031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.187885 (E_RNA) where: Base-Base interactions energy: -297.470 where: short stacking energy: -130.936 Base-Backbone interact. energy: -0.049 local terms energy: -127.669399 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 2.545 (S_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: 284 Temperature: 1.300000 Total energy: -402.733608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.733608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.810810 (E_RNA) where: Base-Base interactions energy: -289.540 where: short stacking energy: -121.010 Base-Backbone interact. energy: -0.488 local terms energy: -113.782878 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -337.042064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.042064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.923605 (E_RNA) where: Base-Base interactions energy: -232.384 where: short stacking energy: -96.066 Base-Backbone interact. energy: -0.276 local terms energy: -108.263776 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -11.439 Dist. restrs. and SS energy: 3.882 (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: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -540.421595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.421595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.522794 (E_RNA) where: Base-Base interactions energy: -378.072 where: short stacking energy: -157.393 Base-Backbone interact. energy: -0.942 local terms energy: -166.507838 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 5.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -532.080175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.080175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.640837 (E_RNA) where: Base-Base interactions energy: -382.854 where: short stacking energy: -152.617 Base-Backbone interact. energy: -0.969 local terms energy: -151.817385 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 3.561 (S_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: 285 Temperature: 1.000000 Total energy: -507.892287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.892287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.540150 (E_RNA) where: Base-Base interactions energy: -366.309 where: short stacking energy: -151.885 Base-Backbone interact. energy: -0.503 local terms energy: -148.728535 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -43.707 Dist. restrs. and SS energy: 7.648 (S_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: 285 Temperature: 1.050000 Total energy: -489.448304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.448304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.069389 (E_RNA) where: Base-Base interactions energy: -345.608 where: short stacking energy: -147.512 Base-Backbone interact. energy: -1.467 local terms energy: -146.994283 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -478.732425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.732425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.092377 (E_RNA) where: Base-Base interactions energy: -341.382 where: short stacking energy: -135.434 Base-Backbone interact. energy: -0.949 local terms energy: -143.761040 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 7.360 (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: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -465.813356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.813356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.265364 (E_RNA) where: Base-Base interactions energy: -328.330 where: short stacking energy: -121.462 Base-Backbone interact. energy: -0.287 local terms energy: -141.648784 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -24.845 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 4.452 (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: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -472.223713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.223713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.648403 (E_RNA) where: Base-Base interactions energy: -335.842 where: short stacking energy: -151.465 Base-Backbone interact. energy: -0.626 local terms energy: -143.180612 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -43.731 Dist. restrs. and SS energy: 7.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -420.268275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.268275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.763193 (E_RNA) where: Base-Base interactions energy: -296.751 where: short stacking energy: -141.848 Base-Backbone interact. energy: -0.475 local terms energy: -125.537373 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -450.909785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.909785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.576355 (E_RNA) where: Base-Base interactions energy: -323.044 where: short stacking energy: -142.469 Base-Backbone interact. energy: -0.538 local terms energy: -133.993927 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -335.970432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.970432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.559195 (E_RNA) where: Base-Base interactions energy: -230.726 where: short stacking energy: -96.928 Base-Backbone interact. energy: -0.668 local terms energy: -108.164796 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -19.140 Dist. restrs. and SS energy: 3.589 (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: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -528.126269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.126269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.962347 (E_RNA) where: Base-Base interactions energy: -372.949 where: short stacking energy: -149.395 Base-Backbone interact. energy: -1.006 local terms energy: -158.007401 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -44.652 Dist. restrs. and SS energy: 3.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -535.748904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.748904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.371606 (E_RNA) where: Base-Base interactions energy: -378.113 where: short stacking energy: -161.385 Base-Backbone interact. energy: -0.253 local terms energy: -162.005391 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 4.623 (S_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: 286 Temperature: 1.000000 Total energy: -510.803892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.803892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.108208 (E_RNA) where: Base-Base interactions energy: -357.332 where: short stacking energy: -152.489 Base-Backbone interact. energy: -0.748 local terms energy: -159.028287 where: bonds (distance) C4'-P energy: -33.080 bonds (distance) P-C4' energy: -27.124 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 6.304 (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: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -504.011307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.011307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.632398 (E_RNA) where: Base-Base interactions energy: -352.745 where: short stacking energy: -148.769 Base-Backbone interact. energy: -0.291 local terms energy: -155.596819 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -43.906 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -462.889076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.889076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.016813 (E_RNA) where: Base-Base interactions energy: -322.358 where: short stacking energy: -136.887 Base-Backbone interact. energy: -1.498 local terms energy: -145.160708 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 6.128 (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: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -452.123347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.123347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.619134 (E_RNA) where: Base-Base interactions energy: -318.852 where: short stacking energy: -129.246 Base-Backbone interact. energy: -0.876 local terms energy: -137.890673 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 5.496 (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: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -443.927694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.927694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.817594 (E_RNA) where: Base-Base interactions energy: -316.683 where: short stacking energy: -128.930 Base-Backbone interact. energy: 3.107 local terms energy: -133.241012 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -39.365 Dist. restrs. and SS energy: 2.890 (S_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: 286 Temperature: 1.250000 Total energy: -462.013330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.013330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.137242 (E_RNA) where: Base-Base interactions energy: -320.419 where: short stacking energy: -138.105 Base-Backbone interact. energy: -0.097 local terms energy: -144.621453 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -418.548178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.548178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.713959 (E_RNA) where: Base-Base interactions energy: -299.357 where: short stacking energy: -118.982 Base-Backbone interact. energy: -0.883 local terms energy: -122.474899 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -30.483 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -337.081717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.081717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.008443 (E_RNA) where: Base-Base interactions energy: -240.431 where: short stacking energy: -96.295 Base-Backbone interact. energy: -0.385 local terms energy: -99.192110 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 2.927 (S_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: -533.569913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.569913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.810058 (E_RNA) where: Base-Base interactions energy: -384.356 where: short stacking energy: -157.107 Base-Backbone interact. energy: -0.333 local terms energy: -156.121464 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 7.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -539.738144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.738144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.482112 (E_RNA) where: Base-Base interactions energy: -385.405 where: short stacking energy: -151.686 Base-Backbone interact. energy: -0.344 local terms energy: -157.732908 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -525.988065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.988065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.265256 (E_RNA) where: Base-Base interactions energy: -377.422 where: short stacking energy: -166.628 Base-Backbone interact. energy: -0.949 local terms energy: -154.894528 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 7.277 (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: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -498.704064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.704064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.266338 (E_RNA) where: Base-Base interactions energy: -343.896 where: short stacking energy: -148.536 Base-Backbone interact. energy: 0.920 local terms energy: -163.290449 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -31.279 flat angles C4'-P-C4' energy: -36.400 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -42.655 Dist. restrs. and SS energy: 7.562 (S_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: 287 Temperature: 1.100000 Total energy: -484.292493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.292493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.263690 (E_RNA) where: Base-Base interactions energy: -335.104 where: short stacking energy: -139.062 Base-Backbone interact. energy: -0.306 local terms energy: -153.853593 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -43.082 Dist. restrs. and SS energy: 4.971 (S_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: -455.158570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.158570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.162545 (E_RNA) where: Base-Base interactions energy: -299.298 where: short stacking energy: -113.995 Base-Backbone interact. energy: -0.046 local terms energy: -160.818384 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -36.647 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -37.248 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -479.886754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.886754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.099307 (E_RNA) where: Base-Base interactions energy: -344.303 where: short stacking energy: -134.451 Base-Backbone interact. energy: -0.590 local terms energy: -140.205839 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -40.818 Dist. restrs. and SS energy: 5.213 (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: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -463.741644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.741644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.575914 (E_RNA) where: Base-Base interactions energy: -330.353 where: short stacking energy: -132.535 Base-Backbone interact. energy: -0.117 local terms energy: -138.105417 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -38.207 Dist. restrs. and SS energy: 4.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -396.373291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.373291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.625661 (E_RNA) where: Base-Base interactions energy: -269.330 where: short stacking energy: -114.649 Base-Backbone interact. energy: -0.282 local terms energy: -130.013043 where: bonds (distance) C4'-P energy: -21.690 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -353.426213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.426213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.550254 (E_RNA) where: Base-Base interactions energy: -241.350 where: short stacking energy: -106.728 Base-Backbone interact. energy: -0.482 local terms energy: -115.718179 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -534.077978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.077978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.955418 (E_RNA) where: Base-Base interactions energy: -386.241 where: short stacking energy: -155.838 Base-Backbone interact. energy: -0.167 local terms energy: -154.547789 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -32.881 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -540.589451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.589451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.975260 (E_RNA) where: Base-Base interactions energy: -380.061 where: short stacking energy: -166.906 Base-Backbone interact. energy: -0.108 local terms energy: -166.806759 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -34.031 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -47.406 Dist. restrs. and SS energy: 6.386 (S_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: -527.218684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.218684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.275688 (E_RNA) where: Base-Base interactions energy: -370.071 where: short stacking energy: -144.203 Base-Backbone interact. energy: -0.734 local terms energy: -163.470958 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -34.473 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 7.057 (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: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -482.309255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.309255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.967881 (E_RNA) where: Base-Base interactions energy: -338.063 where: short stacking energy: -136.844 Base-Backbone interact. energy: -0.059 local terms energy: -149.846003 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -483.553969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.553969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.108490 (E_RNA) where: Base-Base interactions energy: -331.115 where: short stacking energy: -156.090 Base-Backbone interact. energy: -0.736 local terms energy: -160.257538 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 8.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -460.408156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.408156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.210208 (E_RNA) where: Base-Base interactions energy: -342.399 where: short stacking energy: -121.522 Base-Backbone interact. energy: -0.191 local terms energy: -125.620468 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 7.802 (S_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: -460.449360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.449360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.853315 (E_RNA) where: Base-Base interactions energy: -315.967 where: short stacking energy: -140.463 Base-Backbone interact. energy: -0.784 local terms energy: -150.101696 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -30.891 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -430.488580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.488580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.295888 (E_RNA) where: Base-Base interactions energy: -299.118 where: short stacking energy: -125.442 Base-Backbone interact. energy: -0.336 local terms energy: -134.842192 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 3.807 (S_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: 288 Temperature: 1.300000 Total energy: -396.300098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.300098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.614541 (E_RNA) where: Base-Base interactions energy: -277.614 where: short stacking energy: -110.592 Base-Backbone interact. energy: -0.342 local terms energy: -120.658713 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 2.314 (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: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -333.858845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.858845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.270535 (E_RNA) where: Base-Base interactions energy: -239.686 where: short stacking energy: -100.194 Base-Backbone interact. energy: -0.713 local terms energy: -99.872327 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 6.412 (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: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -543.488673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.488673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.353055 (E_RNA) where: Base-Base interactions energy: -391.018 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.938 local terms energy: -158.396565 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -35.842 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -46.998 Dist. restrs. and SS energy: 6.864 (S_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: -535.406297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.406297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.855914 (E_RNA) where: Base-Base interactions energy: -387.086 where: short stacking energy: -153.878 Base-Backbone interact. energy: -0.076 local terms energy: -155.693961 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -48.911 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -526.458571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.458571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.413323 (E_RNA) where: Base-Base interactions energy: -370.353 where: short stacking energy: -146.259 Base-Backbone interact. energy: -0.670 local terms energy: -161.391097 where: bonds (distance) C4'-P energy: -31.585 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -45.529 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -481.971666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.971666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.353609 (E_RNA) where: Base-Base interactions energy: -340.409 where: short stacking energy: -146.981 Base-Backbone interact. energy: -0.635 local terms energy: -148.309348 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -45.115 Dist. restrs. and SS energy: 7.382 (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: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -484.188474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.188474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.189264 (E_RNA) where: Base-Base interactions energy: -345.419 where: short stacking energy: -148.861 Base-Backbone interact. energy: -0.263 local terms energy: -145.506594 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 7.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -458.731619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.731619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.519351 (E_RNA) where: Base-Base interactions energy: -318.678 where: short stacking energy: -134.037 Base-Backbone interact. energy: -1.885 local terms energy: -144.955798 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -27.634 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 6.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -439.924347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.924347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.404470 (E_RNA) where: Base-Base interactions energy: -312.392 where: short stacking energy: -126.314 Base-Backbone interact. energy: -0.356 local terms energy: -128.656422 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 1.480 (S_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: 289 Temperature: 1.250000 Total energy: -438.621871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.621871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.127304 (E_RNA) where: Base-Base interactions energy: -300.748 where: short stacking energy: -129.637 Base-Backbone interact. energy: -0.828 local terms energy: -138.551361 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 1.505 (S_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: 289 Temperature: 1.300000 Total energy: -411.809369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.809369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.484298 (E_RNA) where: Base-Base interactions energy: -301.160 where: short stacking energy: -114.779 Base-Backbone interact. energy: -0.919 local terms energy: -115.405116 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 5.675 (S_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: 289 Temperature: 1.350000 Total energy: -337.520783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.520783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.589553 (E_RNA) where: Base-Base interactions energy: -234.001 where: short stacking energy: -89.929 Base-Backbone interact. energy: 5.423 local terms energy: -113.010976 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -541.166762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.166762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.917771 (E_RNA) where: Base-Base interactions energy: -384.871 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.578 local terms energy: -162.468958 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 6.751 (S_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: 290 Temperature: 0.950000 Total energy: -533.256908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.256908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.056772 (E_RNA) where: Base-Base interactions energy: -374.224 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.517 local terms energy: -165.315642 where: bonds (distance) C4'-P energy: -33.121 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -520.278054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.278054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.760666 (E_RNA) where: Base-Base interactions energy: -368.500 where: short stacking energy: -153.399 Base-Backbone interact. energy: -0.292 local terms energy: -156.968302 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -52.613 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -500.139831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.139831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.697620 (E_RNA) where: Base-Base interactions energy: -360.268 where: short stacking energy: -146.679 Base-Backbone interact. energy: -0.643 local terms energy: -145.786701 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -40.476 Dist. restrs. and SS energy: 6.558 (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: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -468.699692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.699692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.647821 (E_RNA) where: Base-Base interactions energy: -331.276 where: short stacking energy: -140.517 Base-Backbone interact. energy: 2.033 local terms energy: -143.404955 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -449.725425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.725425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.072424 (E_RNA) where: Base-Base interactions energy: -326.733 where: short stacking energy: -127.748 Base-Backbone interact. energy: -0.400 local terms energy: -131.940153 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -37.882 Dist. restrs. and SS energy: 9.347 (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: 290 Temperature: 1.200000 Total energy: -446.828815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.828815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.007943 (E_RNA) where: Base-Base interactions energy: -328.791 where: short stacking energy: -133.026 Base-Backbone interact. energy: -0.467 local terms energy: -119.750439 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -418.428461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.428461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.684255 (E_RNA) where: Base-Base interactions energy: -286.738 where: short stacking energy: -126.035 Base-Backbone interact. energy: -0.465 local terms energy: -133.481849 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -32.611 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -417.584234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.584234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.711603 (E_RNA) where: Base-Base interactions energy: -303.965 where: short stacking energy: -120.290 Base-Backbone interact. energy: -1.728 local terms energy: -120.017920 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -26.206 Dist. restrs. and SS energy: 8.127 (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: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -336.103969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.103969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.435131 (E_RNA) where: Base-Base interactions energy: -236.352 where: short stacking energy: -97.416 Base-Backbone interact. energy: -0.782 local terms energy: -102.301614 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -16.922 Dist. restrs. and SS energy: 3.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -538.834868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.834868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.225344 (E_RNA) where: Base-Base interactions energy: -380.743 where: short stacking energy: -151.547 Base-Backbone interact. energy: -0.484 local terms energy: -160.998685 where: bonds (distance) C4'-P energy: -32.251 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 3.390 (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: 291 Temperature: 0.950000 Total energy: -525.013850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.013850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.240166 (E_RNA) where: Base-Base interactions energy: -369.325 where: short stacking energy: -166.894 Base-Backbone interact. energy: 1.220 local terms energy: -164.135063 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -34.031 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 7.226 (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: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -511.423018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.423018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.672815 (E_RNA) where: Base-Base interactions energy: -362.295 where: short stacking energy: -161.089 Base-Backbone interact. energy: -0.248 local terms energy: -154.130567 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 5.250 (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: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -485.301078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.301078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.994750 (E_RNA) where: Base-Base interactions energy: -350.239 where: short stacking energy: -148.079 Base-Backbone interact. energy: 0.275 local terms energy: -142.029962 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -461.690488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.690488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.395466 (E_RNA) where: Base-Base interactions energy: -323.250 where: short stacking energy: -139.325 Base-Backbone interact. energy: -1.540 local terms energy: -138.605763 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 1.705 (S_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: 291 Temperature: 1.150000 Total energy: -456.532642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.532642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.525170 (E_RNA) where: Base-Base interactions energy: -326.934 where: short stacking energy: -145.509 Base-Backbone interact. energy: -0.748 local terms energy: -132.843116 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -41.191 Dist. restrs. and SS energy: 3.993 (S_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: 291 Temperature: 1.200000 Total energy: -412.844854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.844854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.989600 (E_RNA) where: Base-Base interactions energy: -299.946 where: short stacking energy: -116.312 Base-Backbone interact. energy: -1.072 local terms energy: -113.971812 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 2.145 (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: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -443.077091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.077091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.736884 (E_RNA) where: Base-Base interactions energy: -307.536 where: short stacking energy: -132.678 Base-Backbone interact. energy: -0.207 local terms energy: -139.993891 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -37.249 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -397.353636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.353636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.723442 (E_RNA) where: Base-Base interactions energy: -271.174 where: short stacking energy: -118.580 Base-Backbone interact. energy: -0.453 local terms energy: -127.096287 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -341.531339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.531339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.253695 (E_RNA) where: Base-Base interactions energy: -218.458 where: short stacking energy: -87.717 Base-Backbone interact. energy: -0.652 local terms energy: -125.143986 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -34.978 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: 2.722 (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: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -538.374806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.374806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.722665 (E_RNA) where: Base-Base interactions energy: -383.462 where: short stacking energy: -155.024 Base-Backbone interact. energy: -0.172 local terms energy: -161.088612 where: bonds (distance) C4'-P energy: -35.840 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -45.435 Dist. restrs. and SS energy: 6.348 (S_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: 292 Temperature: 0.950000 Total energy: -533.705387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.705387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.293374 (E_RNA) where: Base-Base interactions energy: -373.774 where: short stacking energy: -157.505 Base-Backbone interact. energy: -0.381 local terms energy: -165.138002 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -502.948664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.948664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.058694 (E_RNA) where: Base-Base interactions energy: -358.138 where: short stacking energy: -148.682 Base-Backbone interact. energy: -0.063 local terms energy: -149.857190 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -39.787 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -512.017162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.017162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.095544 (E_RNA) where: Base-Base interactions energy: -367.628 where: short stacking energy: -156.361 Base-Backbone interact. energy: -0.391 local terms energy: -150.077411 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -35.775 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -40.481 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -465.590621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.590621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.513082 (E_RNA) where: Base-Base interactions energy: -322.027 where: short stacking energy: -134.997 Base-Backbone interact. energy: -0.164 local terms energy: -149.322853 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -32.630 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 5.922 (S_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: 292 Temperature: 1.150000 Total energy: -466.838621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.838621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.515605 (E_RNA) where: Base-Base interactions energy: -326.592 where: short stacking energy: -132.969 Base-Backbone interact. energy: -0.237 local terms energy: -141.686099 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 1.677 (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: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -442.505404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.505404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.819245 (E_RNA) where: Base-Base interactions energy: -314.956 where: short stacking energy: -129.694 Base-Backbone interact. energy: 2.913 local terms energy: -136.776554 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 6.314 (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: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -396.651202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.651202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.569752 (E_RNA) where: Base-Base interactions energy: -278.208 where: short stacking energy: -117.973 Base-Backbone interact. energy: -0.716 local terms energy: -119.646034 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -31.286 Dist. restrs. and SS energy: 1.919 (S_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: 292 Temperature: 1.300000 Total energy: -424.648161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.648161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.158307 (E_RNA) where: Base-Base interactions energy: -295.913 where: short stacking energy: -132.594 Base-Backbone interact. energy: -0.733 local terms energy: -129.512309 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -22.444 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 1.510 (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: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -367.632094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.632094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.663967 (E_RNA) where: Base-Base interactions energy: -250.507 where: short stacking energy: -99.318 Base-Backbone interact. energy: -0.424 local terms energy: -119.733669 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -29.728 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -545.753281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.753281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.473136 (E_RNA) where: Base-Base interactions energy: -387.626 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.218 local terms energy: -163.629627 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -518.070004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.070004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.802969 (E_RNA) where: Base-Base interactions energy: -370.322 where: short stacking energy: -155.875 Base-Backbone interact. energy: -0.226 local terms energy: -154.254874 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: 6.733 (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: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -523.081354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.081354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.524332 (E_RNA) where: Base-Base interactions energy: -373.104 where: short stacking energy: -150.076 Base-Backbone interact. energy: -0.959 local terms energy: -154.461539 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -46.365 Dist. restrs. and SS energy: 5.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -512.038857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.038857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.600729 (E_RNA) where: Base-Base interactions energy: -374.557 where: short stacking energy: -161.157 Base-Backbone interact. energy: -0.026 local terms energy: -145.017599 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 7.562 (S_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: 293 Temperature: 1.100000 Total energy: -484.006495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.006495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.689845 (E_RNA) where: Base-Base interactions energy: -341.438 where: short stacking energy: -152.822 Base-Backbone interact. energy: -0.239 local terms energy: -146.012299 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -41.031 Dist. restrs. and SS energy: 3.683 (S_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: 293 Temperature: 1.150000 Total energy: -446.750642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.750642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.114269 (E_RNA) where: Base-Base interactions energy: -313.556 where: short stacking energy: -133.146 Base-Backbone interact. energy: -1.276 local terms energy: -133.282301 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 1.364 (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: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -441.806081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.806081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.338419 (E_RNA) where: Base-Base interactions energy: -311.022 where: short stacking energy: -129.911 Base-Backbone interact. energy: -1.751 local terms energy: -130.565075 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -36.604 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -436.116320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.116320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.559664 (E_RNA) where: Base-Base interactions energy: -315.800 where: short stacking energy: -138.483 Base-Backbone interact. energy: -0.061 local terms energy: -128.698310 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 8.443 (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: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -399.926349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.926349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.161378 (E_RNA) where: Base-Base interactions energy: -266.724 where: short stacking energy: -111.655 Base-Backbone interact. energy: 1.134 local terms energy: -136.571345 where: bonds (distance) C4'-P energy: -27.251 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 2.235 (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: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -381.974009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.974009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.179982 (E_RNA) where: Base-Base interactions energy: -267.154 where: short stacking energy: -113.290 Base-Backbone interact. energy: -0.705 local terms energy: -116.320394 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -28.806 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -535.782198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.782198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.097382 (E_RNA) where: Base-Base interactions energy: -376.966 where: short stacking energy: -166.835 Base-Backbone interact. energy: -0.235 local terms energy: -164.896493 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 6.315 (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: 8 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -519.553963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.553963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.224883 (E_RNA) where: Base-Base interactions energy: -363.127 where: short stacking energy: -150.298 Base-Backbone interact. energy: -1.001 local terms energy: -162.096859 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -531.269515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.269515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.900982 (E_RNA) where: Base-Base interactions energy: -373.532 where: short stacking energy: -149.524 Base-Backbone interact. energy: -0.050 local terms energy: -163.318585 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -42.982 Dist. restrs. and SS energy: 5.631 (S_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: 294 Temperature: 1.050000 Total energy: -505.456296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.456296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.618487 (E_RNA) where: Base-Base interactions energy: -359.545 where: short stacking energy: -158.802 Base-Backbone interact. energy: -0.296 local terms energy: -152.777653 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -47.996 Dist. restrs. and SS energy: 7.162 (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: 1 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -464.605323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.605323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.688838 (E_RNA) where: Base-Base interactions energy: -317.823 where: short stacking energy: -122.463 Base-Backbone interact. energy: -0.116 local terms energy: -151.749570 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 5.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -467.245231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.245231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.971683 (E_RNA) where: Base-Base interactions energy: -326.848 where: short stacking energy: -144.692 Base-Backbone interact. energy: -1.123 local terms energy: -145.000479 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -44.715 Dist. restrs. and SS energy: 5.726 (S_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: 294 Temperature: 1.200000 Total energy: -436.358845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.358845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.199296 (E_RNA) where: Base-Base interactions energy: -296.281 where: short stacking energy: -127.449 Base-Backbone interact. energy: -0.589 local terms energy: -144.329758 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 4.840 (S_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: 294 Temperature: 1.250000 Total energy: -445.462597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.462597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.260089 (E_RNA) where: Base-Base interactions energy: -311.930 where: short stacking energy: -135.644 Base-Backbone interact. energy: -1.004 local terms energy: -136.326440 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 3.797 (S_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: 294 Temperature: 1.300000 Total energy: -458.117631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.117631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.074709 (E_RNA) where: Base-Base interactions energy: -329.554 where: short stacking energy: -139.718 Base-Backbone interact. energy: -0.496 local terms energy: -133.024278 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 4.957 (S_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: 294 Temperature: 1.350000 Total energy: -402.240459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.240459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.540731 (E_RNA) where: Base-Base interactions energy: -278.631 where: short stacking energy: -117.256 Base-Backbone interact. energy: 0.003 local terms energy: -125.912317 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: 2.300 (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: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -524.640907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.640907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.548500 (E_RNA) where: Base-Base interactions energy: -364.252 where: short stacking energy: -152.013 Base-Backbone interact. energy: -0.677 local terms energy: -167.619704 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -33.992 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -46.405 Dist. restrs. and SS energy: 7.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -532.232817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.232817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.364074 (E_RNA) where: Base-Base interactions energy: -379.823 where: short stacking energy: -172.366 Base-Backbone interact. energy: 0.893 local terms energy: -160.434459 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -512.720657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.720657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.585743 (E_RNA) where: Base-Base interactions energy: -364.812 where: short stacking energy: -160.974 Base-Backbone interact. energy: -0.819 local terms energy: -151.954979 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 4.865 (S_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: 295 Temperature: 1.050000 Total energy: -492.221847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.221847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.139195 (E_RNA) where: Base-Base interactions energy: -357.264 where: short stacking energy: -141.747 Base-Backbone interact. energy: -0.238 local terms energy: -139.636824 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 4.917 (S_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: 295 Temperature: 1.100000 Total energy: -466.821931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.821931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.789351 (E_RNA) where: Base-Base interactions energy: -337.716 where: short stacking energy: -134.565 Base-Backbone interact. energy: -0.945 local terms energy: -133.129221 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 4.967 (S_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: -451.347189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.347189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.535808 (E_RNA) where: Base-Base interactions energy: -318.191 where: short stacking energy: -127.072 Base-Backbone interact. energy: -0.373 local terms energy: -136.971903 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 4.189 (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: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -433.945034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.945034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.817250 (E_RNA) where: Base-Base interactions energy: -299.029 where: short stacking energy: -126.787 Base-Backbone interact. energy: -0.148 local terms energy: -137.639998 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -445.860063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.860063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.924608 (E_RNA) where: Base-Base interactions energy: -314.841 where: short stacking energy: -134.600 Base-Backbone interact. energy: -0.295 local terms energy: -136.788557 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -26.070 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 6.065 (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: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -424.499360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.499360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.991396 (E_RNA) where: Base-Base interactions energy: -306.291 where: short stacking energy: -127.076 Base-Backbone interact. energy: -1.021 local terms energy: -123.679749 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 6.492 (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: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -383.615570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.615570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.409544 (E_RNA) where: Base-Base interactions energy: -263.528 where: short stacking energy: -107.425 Base-Backbone interact. energy: -0.414 local terms energy: -124.467788 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 4.794 (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: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -527.978912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.978912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.852212 (E_RNA) where: Base-Base interactions energy: -371.964 where: short stacking energy: -159.727 Base-Backbone interact. energy: -1.355 local terms energy: -162.533454 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -36.460 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 7.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -527.386136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.386136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.699280 (E_RNA) where: Base-Base interactions energy: -372.708 where: short stacking energy: -154.702 Base-Backbone interact. energy: -0.118 local terms energy: -160.873467 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 6.313 (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: 5 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -508.139370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.139370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.971749 (E_RNA) where: Base-Base interactions energy: -358.639 where: short stacking energy: -154.759 Base-Backbone interact. energy: -0.269 local terms energy: -157.063603 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 7.832 (S_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: 296 Temperature: 1.050000 Total energy: -510.271473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.271473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.778039 (E_RNA) where: Base-Base interactions energy: -356.189 where: short stacking energy: -156.870 Base-Backbone interact. energy: -0.001 local terms energy: -159.588024 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -34.794 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 5.507 (S_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: 296 Temperature: 1.100000 Total energy: -475.798633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.798633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.157387 (E_RNA) where: Base-Base interactions energy: -349.528 where: short stacking energy: -143.769 Base-Backbone interact. energy: 0.954 local terms energy: -131.582902 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 4.359 (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: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -470.169867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.169867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.578802 (E_RNA) where: Base-Base interactions energy: -329.535 where: short stacking energy: -131.832 Base-Backbone interact. energy: -1.283 local terms energy: -144.761127 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 5.409 (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: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -463.555673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.555673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.833304 (E_RNA) where: Base-Base interactions energy: -321.892 where: short stacking energy: -136.891 Base-Backbone interact. energy: -0.628 local terms energy: -147.312690 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 6.278 (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: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -437.481891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.481891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.503142 (E_RNA) where: Base-Base interactions energy: -314.026 where: short stacking energy: -129.592 Base-Backbone interact. energy: -0.367 local terms energy: -129.110178 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -411.181736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.181736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.905714 (E_RNA) where: Base-Base interactions energy: -301.967 where: short stacking energy: -115.493 Base-Backbone interact. energy: 0.086 local terms energy: -115.025109 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -27.098 Dist. restrs. and SS energy: 5.724 (S_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: 296 Temperature: 1.350000 Total energy: -417.352926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.352926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.393769 (E_RNA) where: Base-Base interactions energy: -283.698 where: short stacking energy: -110.349 Base-Backbone interact. energy: 0.015 local terms energy: -138.710609 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -535.150918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.150918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.027831 (E_RNA) where: Base-Base interactions energy: -386.808 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.290 local terms energy: -152.929952 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -520.352588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.352588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.237463 (E_RNA) where: Base-Base interactions energy: -385.217 where: short stacking energy: -158.067 Base-Backbone interact. energy: -0.198 local terms energy: -141.822358 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -38.462 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -496.083395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.083395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.125411 (E_RNA) where: Base-Base interactions energy: -362.216 where: short stacking energy: -151.316 Base-Backbone interact. energy: -0.523 local terms energy: -140.385813 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -34.198 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: -42.892 Dist. restrs. and SS energy: 7.042 (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: 297 Temperature: 1.050000 Total energy: -484.074535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.074535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.517713 (E_RNA) where: Base-Base interactions energy: -348.045 where: short stacking energy: -137.279 Base-Backbone interact. energy: -0.385 local terms energy: -140.088168 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 4.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -492.787589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.787589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.844613 (E_RNA) where: Base-Base interactions energy: -343.293 where: short stacking energy: -154.454 Base-Backbone interact. energy: -1.198 local terms energy: -157.353687 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 9.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -470.181782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.181782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.229446 (E_RNA) where: Base-Base interactions energy: -331.229 where: short stacking energy: -143.340 Base-Backbone interact. energy: -0.047 local terms energy: -144.953574 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -449.415589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.415589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.750841 (E_RNA) where: Base-Base interactions energy: -306.720 where: short stacking energy: -129.522 Base-Backbone interact. energy: -0.419 local terms energy: -148.612030 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -39.062 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -445.158906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.158906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.439104 (E_RNA) where: Base-Base interactions energy: -318.201 where: short stacking energy: -139.576 Base-Backbone interact. energy: 0.071 local terms energy: -137.308620 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 10.280 (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: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -420.147745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.147745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.201022 (E_RNA) where: Base-Base interactions energy: -300.133 where: short stacking energy: -129.756 Base-Backbone interact. energy: -0.301 local terms energy: -123.766541 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 4.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -422.674820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.674820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.004013 (E_RNA) where: Base-Base interactions energy: -298.914 where: short stacking energy: -129.303 Base-Backbone interact. energy: 1.448 local terms energy: -132.538230 where: bonds (distance) C4'-P energy: -29.555 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -38.586 Dist. restrs. and SS energy: 7.329 (S_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: 298 Temperature: 0.900000 Total energy: -542.032476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.032476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.982155 (E_RNA) where: Base-Base interactions energy: -382.274 where: short stacking energy: -165.954 Base-Backbone interact. energy: -0.687 local terms energy: -166.021255 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -37.254 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -44.780 Dist. restrs. and SS energy: 6.950 (S_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: 298 Temperature: 0.950000 Total energy: -525.017963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.017963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.903099 (E_RNA) where: Base-Base interactions energy: -364.779 where: short stacking energy: -158.904 Base-Backbone interact. energy: 0.139 local terms energy: -168.262820 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 7.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -515.267441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.267441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.450851 (E_RNA) where: Base-Base interactions energy: -365.806 where: short stacking energy: -144.930 Base-Backbone interact. energy: -0.869 local terms energy: -152.775144 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 4.183 (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: 1 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -491.395691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.395691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.465192 (E_RNA) where: Base-Base interactions energy: -352.368 where: short stacking energy: -145.698 Base-Backbone interact. energy: -0.512 local terms energy: -145.584666 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 7.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -497.025529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.025529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.414820 (E_RNA) where: Base-Base interactions energy: -350.455 where: short stacking energy: -152.005 Base-Backbone interact. energy: 0.292 local terms energy: -152.251737 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 5.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -484.048169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.048169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.886097 (E_RNA) where: Base-Base interactions energy: -356.615 where: short stacking energy: -146.333 Base-Backbone interact. energy: -1.078 local terms energy: -132.193678 where: bonds (distance) C4'-P energy: -24.347 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -446.802070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.802070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.633443 (E_RNA) where: Base-Base interactions energy: -312.976 where: short stacking energy: -127.293 Base-Backbone interact. energy: -0.095 local terms energy: -142.562167 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -34.963 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 8.831 (S_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: 298 Temperature: 1.250000 Total energy: -461.750628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.750628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.291942 (E_RNA) where: Base-Base interactions energy: -333.512 where: short stacking energy: -136.947 Base-Backbone interact. energy: -0.198 local terms energy: -134.581715 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 6.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -420.081426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.081426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.218430 (E_RNA) where: Base-Base interactions energy: -306.207 where: short stacking energy: -122.201 Base-Backbone interact. energy: -0.051 local terms energy: -122.959858 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 9.137 (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: 298 Temperature: 1.350000 Total energy: -381.016566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.016566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.942462 (E_RNA) where: Base-Base interactions energy: -255.969 where: short stacking energy: -111.550 Base-Backbone interact. energy: 0.082 local terms energy: -126.054837 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -31.014 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -547.912981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.912981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.307810 (E_RNA) where: Base-Base interactions energy: -383.552 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.279 local terms energy: -169.476753 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 5.395 (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: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -519.876109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.876109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.473083 (E_RNA) where: Base-Base interactions energy: -373.437 where: short stacking energy: -154.228 Base-Backbone interact. energy: -0.097 local terms energy: -151.938463 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -46.587 Dist. restrs. and SS energy: 5.597 (S_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: 299 Temperature: 1.000000 Total energy: -517.247843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.247843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.150060 (E_RNA) where: Base-Base interactions energy: -374.489 where: short stacking energy: -151.141 Base-Backbone interact. energy: -0.259 local terms energy: -146.402102 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 3.902 (S_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: 299 Temperature: 1.050000 Total energy: -489.291913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.291913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.120354 (E_RNA) where: Base-Base interactions energy: -333.397 where: short stacking energy: -142.340 Base-Backbone interact. energy: -0.594 local terms energy: -159.129793 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -33.610 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 3.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -461.040892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.040892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.903996 (E_RNA) where: Base-Base interactions energy: -328.620 where: short stacking energy: -133.912 Base-Backbone interact. energy: -0.408 local terms energy: -139.875487 where: bonds (distance) C4'-P energy: -34.503 bonds (distance) P-C4' energy: -23.516 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: 7.863 (S_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: -434.443134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.443134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.668113 (E_RNA) where: Base-Base interactions energy: -305.761 where: short stacking energy: -129.386 Base-Backbone interact. energy: -0.671 local terms energy: -135.236038 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 7.225 (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: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -435.866119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.866119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.995805 (E_RNA) where: Base-Base interactions energy: -303.287 where: short stacking energy: -122.008 Base-Backbone interact. energy: -0.166 local terms energy: -138.542820 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -444.899236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.899236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.928820 (E_RNA) where: Base-Base interactions energy: -322.841 where: short stacking energy: -139.266 Base-Backbone interact. energy: 1.456 local terms energy: -129.544083 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -433.125463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.125463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.241602 (E_RNA) where: Base-Base interactions energy: -301.280 where: short stacking energy: -129.020 Base-Backbone interact. energy: -1.895 local terms energy: -135.066636 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -32.034 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -376.599813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.599813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.993621 (E_RNA) where: Base-Base interactions energy: -261.280 where: short stacking energy: -110.413 Base-Backbone interact. energy: -1.036 local terms energy: -117.677961 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 3.394 (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: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -518.558460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.558460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.417302 (E_RNA) where: Base-Base interactions energy: -371.772 where: short stacking energy: -170.522 Base-Backbone interact. energy: 1.168 local terms energy: -153.812598 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -33.781 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 5.859 (S_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: 300 Temperature: 0.950000 Total energy: -537.531056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.531056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.708238 (E_RNA) where: Base-Base interactions energy: -372.231 where: short stacking energy: -159.791 Base-Backbone interact. energy: -0.395 local terms energy: -168.082381 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 3.177 (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: 5 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -523.381877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.381877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.359960 (E_RNA) where: Base-Base interactions energy: -374.371 where: short stacking energy: -154.659 Base-Backbone interact. energy: -0.142 local terms energy: -154.847078 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -45.559 Dist. restrs. and SS energy: 5.978 (S_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: 300 Temperature: 1.050000 Total energy: -499.673080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.673080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.097491 (E_RNA) where: Base-Base interactions energy: -355.836 where: short stacking energy: -148.753 Base-Backbone interact. energy: -0.435 local terms energy: -150.826509 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -46.528 Dist. restrs. and SS energy: 7.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -450.187398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.187398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.082891 (E_RNA) where: Base-Base interactions energy: -308.624 where: short stacking energy: -127.092 Base-Backbone interact. energy: -0.135 local terms energy: -147.323991 where: bonds (distance) C4'-P energy: -25.629 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 5.895 (S_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: 300 Temperature: 1.150000 Total energy: -481.436445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.436445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.211636 (E_RNA) where: Base-Base interactions energy: -332.564 where: short stacking energy: -146.511 Base-Backbone interact. energy: -0.219 local terms energy: -154.428748 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -41.397 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -451.845793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.845793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.962381 (E_RNA) where: Base-Base interactions energy: -317.525 where: short stacking energy: -135.124 Base-Backbone interact. energy: -0.252 local terms energy: -140.185697 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -446.869354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.869354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.689644 (E_RNA) where: Base-Base interactions energy: -308.511 where: short stacking energy: -133.667 Base-Backbone interact. energy: -0.093 local terms energy: -144.086140 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 5.820 (S_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: 300 Temperature: 1.300000 Total energy: -400.293217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.293217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.716681 (E_RNA) where: Base-Base interactions energy: -278.286 where: short stacking energy: -116.167 Base-Backbone interact. energy: -0.580 local terms energy: -127.850731 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -33.901 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -27.085 Dist. restrs. and SS energy: 6.423 (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: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -391.411846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.411846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.828951 (E_RNA) where: Base-Base interactions energy: -272.528 where: short stacking energy: -125.537 Base-Backbone interact. energy: -0.410 local terms energy: -121.890421 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 3.417 (S_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: -537.303978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.303978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.295422 (E_RNA) where: Base-Base interactions energy: -369.829 where: short stacking energy: -162.387 Base-Backbone interact. energy: -0.312 local terms energy: -173.154704 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -32.614 flat angles C4'-P-C4' energy: -37.662 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 5.991 (S_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: -534.053076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.053076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.127133 (E_RNA) where: Base-Base interactions energy: -385.541 where: short stacking energy: -149.763 Base-Backbone interact. energy: 0.857 local terms energy: -153.442672 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -42.792 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: 3, replica: 9 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -525.044106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.044106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.833636 (E_RNA) where: Base-Base interactions energy: -368.309 where: short stacking energy: -148.092 Base-Backbone interact. energy: -0.082 local terms energy: -161.442034 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 4.790 (S_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: 301 Temperature: 1.050000 Total energy: -496.336376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.336376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.902868 (E_RNA) where: Base-Base interactions energy: -362.491 where: short stacking energy: -156.945 Base-Backbone interact. energy: -0.133 local terms energy: -139.279097 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 5.566 (S_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: -470.388989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.388989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.934392 (E_RNA) where: Base-Base interactions energy: -336.079 where: short stacking energy: -148.884 Base-Backbone interact. energy: -0.429 local terms energy: -141.426146 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -43.641 Dist. restrs. and SS energy: 7.545 (S_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: 301 Temperature: 1.150000 Total energy: -469.841167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.841167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.953758 (E_RNA) where: Base-Base interactions energy: -329.466 where: short stacking energy: -146.130 Base-Backbone interact. energy: -0.862 local terms energy: -146.625184 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -45.031 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -464.758774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.758774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.493971 (E_RNA) where: Base-Base interactions energy: -330.332 where: short stacking energy: -147.312 Base-Backbone interact. energy: -0.340 local terms energy: -139.821330 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -40.676 Dist. restrs. and SS energy: 5.735 (S_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: 301 Temperature: 1.250000 Total energy: -445.935767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.935767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.406351 (E_RNA) where: Base-Base interactions energy: -317.616 where: short stacking energy: -144.884 Base-Backbone interact. energy: -0.213 local terms energy: -135.577215 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -35.171 Dist. restrs. and SS energy: 7.471 (S_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: 301 Temperature: 1.300000 Total energy: -415.099820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.099820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.421574 (E_RNA) where: Base-Base interactions energy: -302.574 where: short stacking energy: -126.642 Base-Backbone interact. energy: -0.418 local terms energy: -117.430042 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -35.273 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -389.348834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.348834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.875131 (E_RNA) where: Base-Base interactions energy: -275.256 where: short stacking energy: -108.171 Base-Backbone interact. energy: 0.106 local terms energy: -122.725154 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -29.069 Dist. restrs. and SS energy: 8.526 (S_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: -545.200813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.200813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.956845 (E_RNA) where: Base-Base interactions energy: -385.757 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.870 local terms energy: -165.330032 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 6.756 (S_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: -524.303809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.303809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.909377 (E_RNA) where: Base-Base interactions energy: -361.137 where: short stacking energy: -165.086 Base-Backbone interact. energy: -0.231 local terms energy: -168.541447 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -35.720 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 5.606 (S_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: 302 Temperature: 1.000000 Total energy: -518.721417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.721417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.561797 (E_RNA) where: Base-Base interactions energy: -363.920 where: short stacking energy: -153.057 Base-Backbone interact. energy: -0.255 local terms energy: -161.386955 where: bonds (distance) C4'-P energy: -32.109 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 6.840 (S_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: 302 Temperature: 1.050000 Total energy: -505.613229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.613229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.917568 (E_RNA) where: Base-Base interactions energy: -358.335 where: short stacking energy: -157.725 Base-Backbone interact. energy: -1.661 local terms energy: -151.921420 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 6.304 (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: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -471.812605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.812605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.578589 (E_RNA) where: Base-Base interactions energy: -335.374 where: short stacking energy: -144.326 Base-Backbone interact. energy: -0.006 local terms energy: -144.199186 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -43.622 Dist. restrs. and SS energy: 7.766 (S_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: -451.168382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.168382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.828759 (E_RNA) where: Base-Base interactions energy: -316.591 where: short stacking energy: -132.438 Base-Backbone interact. energy: -1.006 local terms energy: -140.232081 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 6.660 (S_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: 302 Temperature: 1.200000 Total energy: -462.523670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.523670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.660262 (E_RNA) where: Base-Base interactions energy: -328.297 where: short stacking energy: -138.848 Base-Backbone interact. energy: 1.870 local terms energy: -140.233268 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -441.442013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.442013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.234537 (E_RNA) where: Base-Base interactions energy: -317.097 where: short stacking energy: -131.413 Base-Backbone interact. energy: -0.109 local terms energy: -128.028761 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 3.793 (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: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -414.999948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.999948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.375059 (E_RNA) where: Base-Base interactions energy: -292.599 where: short stacking energy: -133.856 Base-Backbone interact. energy: -0.780 local terms energy: -128.996409 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 7.375 (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: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -389.129489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.129489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.416502 (E_RNA) where: Base-Base interactions energy: -275.200 where: short stacking energy: -113.442 Base-Backbone interact. energy: -0.090 local terms energy: -118.126934 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 4.287 (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: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -536.153595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.153595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.181771 (E_RNA) where: Base-Base interactions energy: -382.149 where: short stacking energy: -149.643 Base-Backbone interact. energy: -0.621 local terms energy: -157.412407 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -44.787 Dist. restrs. and SS energy: 4.028 (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: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -522.259143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.259143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.584722 (E_RNA) where: Base-Base interactions energy: -371.142 where: short stacking energy: -146.099 Base-Backbone interact. energy: -1.554 local terms energy: -155.888624 where: bonds (distance) C4'-P energy: -30.316 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 6.326 (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: 303 Temperature: 1.000000 Total energy: -518.519596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.519596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.438031 (E_RNA) where: Base-Base interactions energy: -359.910 where: short stacking energy: -153.323 Base-Backbone interact. energy: -0.621 local terms energy: -164.906668 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -33.641 flat angles C4'-P-C4' energy: -35.457 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 6.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -486.168973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.168973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.313273 (E_RNA) where: Base-Base interactions energy: -335.870 where: short stacking energy: -156.931 Base-Backbone interact. energy: -1.208 local terms energy: -152.234909 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 3.144 (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: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -460.674510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.674510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.387778 (E_RNA) where: Base-Base interactions energy: -329.363 where: short stacking energy: -137.784 Base-Backbone interact. energy: -1.451 local terms energy: -136.573855 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -39.515 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -453.896340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.896340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.779342 (E_RNA) where: Base-Base interactions energy: -323.150 where: short stacking energy: -130.536 Base-Backbone interact. energy: -1.362 local terms energy: -133.267203 where: bonds (distance) C4'-P energy: -27.732 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -29.487 Dist. restrs. and SS energy: 3.883 (S_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: 303 Temperature: 1.200000 Total energy: -427.548711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.548711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.496376 (E_RNA) where: Base-Base interactions energy: -300.521 where: short stacking energy: -119.848 Base-Backbone interact. energy: -0.438 local terms energy: -134.537091 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 7.948 (S_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: 303 Temperature: 1.250000 Total energy: -425.299912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.299912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.107380 (E_RNA) where: Base-Base interactions energy: -311.095 where: short stacking energy: -118.925 Base-Backbone interact. energy: -0.990 local terms energy: -120.022942 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 6.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -429.753934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.753934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.954404 (E_RNA) where: Base-Base interactions energy: -306.073 where: short stacking energy: -130.027 Base-Backbone interact. energy: -0.007 local terms energy: -131.873675 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 8.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -380.261749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.261749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.394517 (E_RNA) where: Base-Base interactions energy: -270.411 where: short stacking energy: -108.843 Base-Backbone interact. energy: -0.367 local terms energy: -111.616416 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -541.443729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.443729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.973310 (E_RNA) where: Base-Base interactions energy: -380.359 where: short stacking energy: -155.288 Base-Backbone interact. energy: -0.686 local terms energy: -167.929026 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 7.530 (S_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: -534.063143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.063143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.481869 (E_RNA) where: Base-Base interactions energy: -389.524 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.865 local terms energy: -152.093172 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 8.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -498.336916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.336916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.197871 (E_RNA) where: Base-Base interactions energy: -357.403 where: short stacking energy: -149.554 Base-Backbone interact. energy: -0.261 local terms energy: -148.534364 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -49.507 Dist. restrs. and SS energy: 7.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -498.553708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.553708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.101046 (E_RNA) where: Base-Base interactions energy: -352.064 where: short stacking energy: -137.544 Base-Backbone interact. energy: -0.401 local terms energy: -152.635503 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 6.547 (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: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -465.022131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.022131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.537557 (E_RNA) where: Base-Base interactions energy: -333.383 where: short stacking energy: -130.488 Base-Backbone interact. energy: -0.344 local terms energy: -137.810921 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 6.515 (S_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: 304 Temperature: 1.150000 Total energy: -463.076870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.076870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.652441 (E_RNA) where: Base-Base interactions energy: -343.397 where: short stacking energy: -140.567 Base-Backbone interact. energy: -0.305 local terms energy: -125.950719 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -42.415 Dist. restrs. and SS energy: 6.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -455.854714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.854714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.713168 (E_RNA) where: Base-Base interactions energy: -324.343 where: short stacking energy: -130.014 Base-Backbone interact. energy: -0.402 local terms energy: -137.968687 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 6.858 (S_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: 304 Temperature: 1.250000 Total energy: -417.016076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.016076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.501469 (E_RNA) where: Base-Base interactions energy: -300.702 where: short stacking energy: -124.000 Base-Backbone interact. energy: -0.009 local terms energy: -123.790296 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -42.320 Dist. restrs. and SS energy: 7.485 (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: 304 Temperature: 1.300000 Total energy: -390.092201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.092201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.769933 (E_RNA) where: Base-Base interactions energy: -270.985 where: short stacking energy: -113.395 Base-Backbone interact. energy: -0.147 local terms energy: -121.637236 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 2.678 (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: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -397.561104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.561104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.275531 (E_RNA) where: Base-Base interactions energy: -286.667 where: short stacking energy: -110.161 Base-Backbone interact. energy: -0.449 local terms energy: -117.158621 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -31.909 Dist. restrs. and SS energy: 6.714 (S_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: -534.662421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.662421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.386229 (E_RNA) where: Base-Base interactions energy: -376.592 where: short stacking energy: -154.088 Base-Backbone interact. energy: -0.072 local terms energy: -165.722409 where: bonds (distance) C4'-P energy: -31.952 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -46.891 Dist. restrs. and SS energy: 7.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -539.076075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.076075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.919357 (E_RNA) where: Base-Base interactions energy: -384.446 where: short stacking energy: -158.744 Base-Backbone interact. energy: -0.821 local terms energy: -159.652408 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 5.843 (S_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: 305 Temperature: 1.000000 Total energy: -496.655089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.655089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.754120 (E_RNA) where: Base-Base interactions energy: -341.845 where: short stacking energy: -146.184 Base-Backbone interact. energy: -0.433 local terms energy: -159.476159 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 5.099 (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: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -494.923567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.923567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.827400 (E_RNA) where: Base-Base interactions energy: -351.113 where: short stacking energy: -151.569 Base-Backbone interact. energy: -0.630 local terms energy: -149.083496 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -47.091 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -485.850158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.850158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.887855 (E_RNA) where: Base-Base interactions energy: -346.756 where: short stacking energy: -142.579 Base-Backbone interact. energy: -0.235 local terms energy: -143.897369 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -476.090969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.090969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.739704 (E_RNA) where: Base-Base interactions energy: -328.587 where: short stacking energy: -139.586 Base-Backbone interact. energy: -0.334 local terms energy: -152.819225 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -42.819 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -431.268774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.268774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.411198 (E_RNA) where: Base-Base interactions energy: -304.102 where: short stacking energy: -127.495 Base-Backbone interact. energy: 1.771 local terms energy: -134.080180 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -438.636592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.636592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.713397 (E_RNA) where: Base-Base interactions energy: -310.306 where: short stacking energy: -124.965 Base-Backbone interact. energy: -0.715 local terms energy: -131.692326 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -394.128354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.128354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.980415 (E_RNA) where: Base-Base interactions energy: -268.584 where: short stacking energy: -109.135 Base-Backbone interact. energy: -1.294 local terms energy: -127.102368 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -384.170561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.170561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.082722 (E_RNA) where: Base-Base interactions energy: -259.927 where: short stacking energy: -105.279 Base-Backbone interact. energy: 1.502 local terms energy: -127.657347 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -26.340 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -540.788867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.788867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.243060 (E_RNA) where: Base-Base interactions energy: -382.452 where: short stacking energy: -159.240 Base-Backbone interact. energy: 0.518 local terms energy: -165.308664 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -43.655 Dist. restrs. and SS energy: 6.454 (S_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: -542.680080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.680080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.464985 (E_RNA) where: Base-Base interactions energy: -380.709 where: short stacking energy: -155.193 Base-Backbone interact. energy: -0.183 local terms energy: -166.572852 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 4.785 (S_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: 306 Temperature: 1.000000 Total energy: -499.224144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.224144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.377396 (E_RNA) where: Base-Base interactions energy: -348.706 where: short stacking energy: -152.705 Base-Backbone interact. energy: -0.336 local terms energy: -158.335042 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 8.153 (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: 306 Temperature: 1.050000 Total energy: -484.966907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.966907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.895666 (E_RNA) where: Base-Base interactions energy: -337.274 where: short stacking energy: -153.809 Base-Backbone interact. energy: 0.310 local terms energy: -152.932599 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -45.569 Dist. restrs. and SS energy: 4.929 (S_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: 306 Temperature: 1.100000 Total energy: -466.171732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.171732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.192737 (E_RNA) where: Base-Base interactions energy: -331.616 where: short stacking energy: -136.829 Base-Backbone interact. energy: -0.205 local terms energy: -138.372126 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 4.021 (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: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -478.420768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.420768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.242930 (E_RNA) where: Base-Base interactions energy: -334.843 where: short stacking energy: -147.755 Base-Backbone interact. energy: -0.100 local terms energy: -151.300310 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -28.588 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 7.822 (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: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -451.373195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.373195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.680772 (E_RNA) where: Base-Base interactions energy: -322.536 where: short stacking energy: -139.661 Base-Backbone interact. energy: -0.135 local terms energy: -135.009571 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -40.336 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -443.855364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.855364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.340736 (E_RNA) where: Base-Base interactions energy: -320.056 where: short stacking energy: -143.012 Base-Backbone interact. energy: -0.358 local terms energy: -128.927071 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -35.958 Dist. restrs. and SS energy: 5.485 (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: 2 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -379.596551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.596551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.174346 (E_RNA) where: Base-Base interactions energy: -256.354 where: short stacking energy: -105.307 Base-Backbone interact. energy: -1.893 local terms energy: -124.927605 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 3.578 (S_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: 306 Temperature: 1.350000 Total energy: -361.910653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.910653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.560682 (E_RNA) where: Base-Base interactions energy: -256.264 where: short stacking energy: -109.929 Base-Backbone interact. energy: 2.456 local terms energy: -112.751783 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -544.487179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.487179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.195082 (E_RNA) where: Base-Base interactions energy: -395.211 where: short stacking energy: -160.575 Base-Backbone interact. energy: -0.357 local terms energy: -155.626759 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -36.178 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 6.708 (S_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: -529.394072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.394072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.282660 (E_RNA) where: Base-Base interactions energy: -370.524 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.074 local terms energy: -163.684429 where: bonds (distance) C4'-P energy: -35.755 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -47.000 Dist. restrs. and SS energy: 4.889 (S_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: 307 Temperature: 1.000000 Total energy: -513.751559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.751559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.302170 (E_RNA) where: Base-Base interactions energy: -366.255 where: short stacking energy: -170.678 Base-Backbone interact. energy: -0.035 local terms energy: -153.012301 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 5.551 (S_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: 307 Temperature: 1.050000 Total energy: -492.992678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.992678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.333927 (E_RNA) where: Base-Base interactions energy: -358.198 where: short stacking energy: -139.567 Base-Backbone interact. energy: -0.235 local terms energy: -138.900001 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -22.441 tors. eta vs tors. theta energy: -33.913 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -467.240538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.240538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.007962 (E_RNA) where: Base-Base interactions energy: -319.528 where: short stacking energy: -133.096 Base-Backbone interact. energy: -0.485 local terms energy: -151.994815 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -34.262 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -36.054 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: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -481.033834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.033834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.432102 (E_RNA) where: Base-Base interactions energy: -352.460 where: short stacking energy: -147.860 Base-Backbone interact. energy: -0.023 local terms energy: -134.948799 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -440.120527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.120527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.131142 (E_RNA) where: Base-Base interactions energy: -322.002 where: short stacking energy: -119.941 Base-Backbone interact. energy: 0.687 local terms energy: -124.815828 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -455.696142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.696142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.847824 (E_RNA) where: Base-Base interactions energy: -325.320 where: short stacking energy: -148.665 Base-Backbone interact. energy: -0.691 local terms energy: -136.836525 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -42.976 Dist. restrs. and SS energy: 7.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -396.720406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.720406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.605806 (E_RNA) where: Base-Base interactions energy: -283.028 where: short stacking energy: -116.386 Base-Backbone interact. energy: -0.724 local terms energy: -115.853475 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -32.407 Dist. restrs. and SS energy: 2.885 (S_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: 307 Temperature: 1.350000 Total energy: -348.822917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.822917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.976305 (E_RNA) where: Base-Base interactions energy: -231.900 where: short stacking energy: -108.471 Base-Backbone interact. energy: -0.659 local terms energy: -121.417548 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 5.153 (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: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -539.495251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.495251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.672501 (E_RNA) where: Base-Base interactions energy: -371.961 where: short stacking energy: -163.727 Base-Backbone interact. energy: -0.675 local terms energy: -174.036523 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -47.805 Dist. restrs. and SS energy: 7.177 (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: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -526.057869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.057869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.074614 (E_RNA) where: Base-Base interactions energy: -369.871 where: short stacking energy: -151.730 Base-Backbone interact. energy: -0.340 local terms energy: -160.863018 where: bonds (distance) C4'-P energy: -30.851 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -522.427684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.427684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.703044 (E_RNA) where: Base-Base interactions energy: -380.212 where: short stacking energy: -147.868 Base-Backbone interact. energy: -0.289 local terms energy: -147.202141 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 5.275 (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: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -503.585669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.585669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.530052 (E_RNA) where: Base-Base interactions energy: -349.791 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.380 local terms energy: -159.358931 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 5.944 (S_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: 308 Temperature: 1.100000 Total energy: -483.147120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.147120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.681954 (E_RNA) where: Base-Base interactions energy: -336.559 where: short stacking energy: -131.917 Base-Backbone interact. energy: 2.842 local terms energy: -155.964924 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -34.210 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -38.735 Dist. restrs. and SS energy: 6.535 (S_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: 308 Temperature: 1.150000 Total energy: -480.718587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.718587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.832148 (E_RNA) where: Base-Base interactions energy: -331.634 where: short stacking energy: -145.285 Base-Backbone interact. energy: -0.666 local terms energy: -152.532226 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -45.404 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -443.224073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.224073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.456802 (E_RNA) where: Base-Base interactions energy: -296.475 where: short stacking energy: -129.759 Base-Backbone interact. energy: 1.283 local terms energy: -155.264321 where: bonds (distance) C4'-P energy: -31.156 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -42.229 Dist. restrs. and SS energy: 7.233 (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: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -446.792979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.792979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.415459 (E_RNA) where: Base-Base interactions energy: -311.486 where: short stacking energy: -126.905 Base-Backbone interact. energy: -1.107 local terms energy: -137.821937 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 3.622 (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: 2 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -408.951416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.951416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.039780 (E_RNA) where: Base-Base interactions energy: -275.902 where: short stacking energy: -116.039 Base-Backbone interact. energy: -0.720 local terms energy: -134.417350 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -18.857 tors. eta vs tors. theta energy: -33.986 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -349.230482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.230482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.692546 (E_RNA) where: Base-Base interactions energy: -234.596 where: short stacking energy: -94.204 Base-Backbone interact. energy: 2.164 local terms energy: -121.260025 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -22.006 Dist. restrs. and SS energy: 4.462 (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: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -540.183878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.183878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.370828 (E_RNA) where: Base-Base interactions energy: -388.669 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.315 local terms energy: -158.386855 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 7.187 (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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -540.001147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.001147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.736261 (E_RNA) where: Base-Base interactions energy: -380.107 where: short stacking energy: -165.986 Base-Backbone interact. energy: -0.600 local terms energy: -166.029723 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 6.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -525.165319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.165319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.925284 (E_RNA) where: Base-Base interactions energy: -366.952 where: short stacking energy: -148.310 Base-Backbone interact. energy: -0.105 local terms energy: -160.868270 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 2.760 (S_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: 309 Temperature: 1.050000 Total energy: -484.611641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.611641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.480472 (E_RNA) where: Base-Base interactions energy: -349.196 where: short stacking energy: -147.427 Base-Backbone interact. energy: -1.766 local terms energy: -137.518641 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -482.067943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.067943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.513982 (E_RNA) where: Base-Base interactions energy: -333.621 where: short stacking energy: -148.037 Base-Backbone interact. energy: 1.682 local terms energy: -156.575039 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 6.446 (S_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: 309 Temperature: 1.150000 Total energy: -482.954452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.954452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.041252 (E_RNA) where: Base-Base interactions energy: -328.437 where: short stacking energy: -136.692 Base-Backbone interact. energy: -0.071 local terms energy: -159.533034 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -33.949 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -45.086 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -451.533396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.533396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.457013 (E_RNA) where: Base-Base interactions energy: -315.392 where: short stacking energy: -128.744 Base-Backbone interact. energy: -1.526 local terms energy: -138.539494 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 3.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -459.983445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.983445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.017133 (E_RNA) where: Base-Base interactions energy: -317.755 where: short stacking energy: -134.970 Base-Backbone interact. energy: -0.343 local terms energy: -145.919280 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -426.647450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.647450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.726276 (E_RNA) where: Base-Base interactions energy: -298.613 where: short stacking energy: -120.138 Base-Backbone interact. energy: -0.434 local terms energy: -133.678857 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 6.079 (S_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: 309 Temperature: 1.350000 Total energy: -343.463005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.463005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.435703 (E_RNA) where: Base-Base interactions energy: -225.494 where: short stacking energy: -93.714 Base-Backbone interact. energy: -1.341 local terms energy: -122.600480 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -19.965 Dist. restrs. and SS energy: 5.973 (S_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: 310 Temperature: 0.900000 Total energy: -530.216349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.216349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.798598 (E_RNA) where: Base-Base interactions energy: -369.398 where: short stacking energy: -165.995 Base-Backbone interact. energy: -0.004 local terms energy: -166.396988 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -523.311014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.311014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.092987 (E_RNA) where: Base-Base interactions energy: -358.770 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.003 local terms energy: -171.320008 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -505.810099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.810099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.479311 (E_RNA) where: Base-Base interactions energy: -359.436 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.302 local terms energy: -150.741110 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 4.669 (S_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: 310 Temperature: 1.050000 Total energy: -515.134947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.134947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.364993 (E_RNA) where: Base-Base interactions energy: -372.667 where: short stacking energy: -153.914 Base-Backbone interact. energy: -0.496 local terms energy: -150.201985 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 8.230 (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: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -471.083355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.083355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.954124 (E_RNA) where: Base-Base interactions energy: -325.196 where: short stacking energy: -142.781 Base-Backbone interact. energy: 0.208 local terms energy: -149.966235 where: bonds (distance) C4'-P energy: -32.578 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -30.634 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -479.986421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.986421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.938152 (E_RNA) where: Base-Base interactions energy: -342.228 where: short stacking energy: -139.117 Base-Backbone interact. energy: -0.255 local terms energy: -141.454965 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 3.952 (S_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: 310 Temperature: 1.200000 Total energy: -476.979607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.979607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.345546 (E_RNA) where: Base-Base interactions energy: -329.862 where: short stacking energy: -146.524 Base-Backbone interact. energy: -0.008 local terms energy: -151.475689 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 4.366 (S_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: 310 Temperature: 1.250000 Total energy: -464.965682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.965682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.624606 (E_RNA) where: Base-Base interactions energy: -323.960 where: short stacking energy: -123.026 Base-Backbone interact. energy: -0.703 local terms energy: -142.961867 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 2.659 (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: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -420.811952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.811952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.721237 (E_RNA) where: Base-Base interactions energy: -298.388 where: short stacking energy: -128.526 Base-Backbone interact. energy: -0.740 local terms energy: -132.592774 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 10.909 (S_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: 310 Temperature: 1.350000 Total energy: -343.582583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.582583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.423181 (E_RNA) where: Base-Base interactions energy: -239.739 where: short stacking energy: -110.212 Base-Backbone interact. energy: -0.882 local terms energy: -114.802360 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 11.841 (S_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: 311 Temperature: 0.900000 Total energy: -531.935897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.935897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.673978 (E_RNA) where: Base-Base interactions energy: -361.586 where: short stacking energy: -155.605 Base-Backbone interact. energy: -0.240 local terms energy: -176.847725 where: bonds (distance) C4'-P energy: -31.777 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -51.000 Dist. restrs. and SS energy: 6.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -521.695771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.695771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.943717 (E_RNA) where: Base-Base interactions energy: -365.617 where: short stacking energy: -149.626 Base-Backbone interact. energy: -1.009 local terms energy: -160.317061 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -44.714 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -499.518911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.518911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.766259 (E_RNA) where: Base-Base interactions energy: -358.896 where: short stacking energy: -147.116 Base-Backbone interact. energy: -0.317 local terms energy: -146.553223 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 6.247 (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: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -502.223694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.223694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.104132 (E_RNA) where: Base-Base interactions energy: -377.677 where: short stacking energy: -143.833 Base-Backbone interact. energy: 0.282 local terms energy: -128.708960 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -40.709 Dist. restrs. and SS energy: 3.880 (S_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: -470.046935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.046935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.749352 (E_RNA) where: Base-Base interactions energy: -321.086 where: short stacking energy: -139.312 Base-Backbone interact. energy: -0.806 local terms energy: -153.857254 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -35.520 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -447.399845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.399845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.028739 (E_RNA) where: Base-Base interactions energy: -315.892 where: short stacking energy: -126.049 Base-Backbone interact. energy: 1.005 local terms energy: -139.141820 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -461.086726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.086726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.656741 (E_RNA) where: Base-Base interactions energy: -324.967 where: short stacking energy: -136.541 Base-Backbone interact. energy: -0.576 local terms energy: -141.113520 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 5.570 (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: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -431.334403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.334403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.595376 (E_RNA) where: Base-Base interactions energy: -294.714 where: short stacking energy: -118.176 Base-Backbone interact. energy: -0.476 local terms energy: -142.405610 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -441.062483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.062483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.356407 (E_RNA) where: Base-Base interactions energy: -323.533 where: short stacking energy: -131.072 Base-Backbone interact. energy: -0.945 local terms energy: -119.878516 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 3.294 (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: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -345.337278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.337278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.254996 (E_RNA) where: Base-Base interactions energy: -232.880 where: short stacking energy: -88.724 Base-Backbone interact. energy: 1.437 local terms energy: -116.811575 where: bonds (distance) C4'-P energy: -28.459 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -18.092 Dist. restrs. and SS energy: 2.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -534.591317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.591317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.373185 (E_RNA) where: Base-Base interactions energy: -378.994 where: short stacking energy: -151.082 Base-Backbone interact. energy: -0.417 local terms energy: -159.962302 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -32.154 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -43.989 Dist. restrs. and SS energy: 4.782 (S_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: 312 Temperature: 0.950000 Total energy: -531.090750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.090750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.626073 (E_RNA) where: Base-Base interactions energy: -368.252 where: short stacking energy: -168.404 Base-Backbone interact. energy: -0.054 local terms energy: -168.319739 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -51.836 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -521.061435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.061435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.086961 (E_RNA) where: Base-Base interactions energy: -365.260 where: short stacking energy: -152.066 Base-Backbone interact. energy: -0.483 local terms energy: -161.343686 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -41.520 Dist. restrs. and SS energy: 6.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -493.845118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.845118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.811122 (E_RNA) where: Base-Base interactions energy: -347.601 where: short stacking energy: -149.264 Base-Backbone interact. energy: -0.493 local terms energy: -151.716927 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -31.266 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -44.660 Dist. restrs. and SS energy: 5.966 (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: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -485.401198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.401198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.307903 (E_RNA) where: Base-Base interactions energy: -352.089 where: short stacking energy: -143.333 Base-Backbone interact. energy: -0.130 local terms energy: -138.088581 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -448.902908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.902908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.721882 (E_RNA) where: Base-Base interactions energy: -338.396 where: short stacking energy: -134.826 Base-Backbone interact. energy: -1.893 local terms energy: -118.432616 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -38.411 Dist. restrs. and SS energy: 9.819 (S_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: 312 Temperature: 1.200000 Total energy: -464.267492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.267492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.897813 (E_RNA) where: Base-Base interactions energy: -320.478 where: short stacking energy: -147.350 Base-Backbone interact. energy: -0.014 local terms energy: -151.405093 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -42.610 Dist. restrs. and SS energy: 7.630 (S_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: 312 Temperature: 1.250000 Total energy: -449.911112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.911112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.407611 (E_RNA) where: Base-Base interactions energy: -310.445 where: short stacking energy: -130.565 Base-Backbone interact. energy: -0.617 local terms energy: -146.346313 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 7.496 (S_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: 312 Temperature: 1.300000 Total energy: -413.392824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.392824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.996606 (E_RNA) where: Base-Base interactions energy: -297.779 where: short stacking energy: -134.743 Base-Backbone interact. energy: 2.493 local terms energy: -124.709763 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -340.205622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.205622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.912174 (E_RNA) where: Base-Base interactions energy: -238.521 where: short stacking energy: -96.869 Base-Backbone interact. energy: -1.710 local terms energy: -105.681773 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -20.812 Dist. restrs. and SS energy: 5.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -551.248074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.248074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.391722 (E_RNA) where: Base-Base interactions energy: -380.755 where: short stacking energy: -160.624 Base-Backbone interact. energy: 0.244 local terms energy: -175.880999 where: bonds (distance) C4'-P energy: -34.904 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 5.144 (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: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -528.089562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.089562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.918611 (E_RNA) where: Base-Base interactions energy: -372.996 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.963 local terms energy: -159.959800 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 5.829 (S_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: -496.356904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.356904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.458335 (E_RNA) where: Base-Base interactions energy: -353.382 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.165 local terms energy: -149.910572 where: bonds (distance) C4'-P energy: -20.241 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -26.619 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 7.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -510.842130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.842130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.572467 (E_RNA) where: Base-Base interactions energy: -364.500 where: short stacking energy: -153.613 Base-Backbone interact. energy: -0.245 local terms energy: -153.827492 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 7.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -475.754566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.754566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.419443 (E_RNA) where: Base-Base interactions energy: -327.636 where: short stacking energy: -149.854 Base-Backbone interact. energy: -0.939 local terms energy: -152.844360 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -490.018934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.018934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.740050 (E_RNA) where: Base-Base interactions energy: -349.803 where: short stacking energy: -140.654 Base-Backbone interact. energy: 0.288 local terms energy: -145.225648 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -43.397 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -452.401297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.401297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.134660 (E_RNA) where: Base-Base interactions energy: -324.277 where: short stacking energy: -131.145 Base-Backbone interact. energy: -0.282 local terms energy: -136.575557 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -24.670 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -41.146 Dist. restrs. and SS energy: 8.733 (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: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -441.880259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.880259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.075890 (E_RNA) where: Base-Base interactions energy: -318.375 where: short stacking energy: -146.631 Base-Backbone interact. energy: -0.044 local terms energy: -129.656512 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 6.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -419.700395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.700395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.079183 (E_RNA) where: Base-Base interactions energy: -299.953 where: short stacking energy: -125.501 Base-Backbone interact. energy: -0.780 local terms energy: -123.346532 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -357.202249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.202249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.192670 (E_RNA) where: Base-Base interactions energy: -239.647 where: short stacking energy: -100.156 Base-Backbone interact. energy: -0.725 local terms energy: -119.820007 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -15.834 tors. eta vs tors. theta energy: -22.664 Dist. restrs. and SS energy: 2.990 (S_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: 314 Temperature: 0.900000 Total energy: -539.252188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.252188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.192746 (E_RNA) where: Base-Base interactions energy: -377.103 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.365 local terms energy: -168.723919 where: bonds (distance) C4'-P energy: -30.404 bonds (distance) P-C4' energy: -32.355 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -45.738 Dist. restrs. and SS energy: 6.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -535.025949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.025949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.785564 (E_RNA) where: Base-Base interactions energy: -379.559 where: short stacking energy: -164.553 Base-Backbone interact. energy: -0.285 local terms energy: -159.941318 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 4.760 (S_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: 314 Temperature: 1.000000 Total energy: -509.975446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.975446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.449215 (E_RNA) where: Base-Base interactions energy: -361.070 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.010 local terms energy: -154.368943 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -49.453 Dist. restrs. and SS energy: 5.474 (S_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: -494.459944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.459944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.760120 (E_RNA) where: Base-Base interactions energy: -349.013 where: short stacking energy: -157.226 Base-Backbone interact. energy: -0.531 local terms energy: -150.215801 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 5.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -475.692004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.692004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.595676 (E_RNA) where: Base-Base interactions energy: -327.126 where: short stacking energy: -128.772 Base-Backbone interact. energy: -0.908 local terms energy: -153.561345 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 5.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -484.712539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.712539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.649989 (E_RNA) where: Base-Base interactions energy: -353.606 where: short stacking energy: -155.007 Base-Backbone interact. energy: 0.142 local terms energy: -139.185204 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 7.937 (S_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: 314 Temperature: 1.200000 Total energy: -443.766918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.766918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.641642 (E_RNA) where: Base-Base interactions energy: -317.355 where: short stacking energy: -123.273 Base-Backbone interact. energy: -0.564 local terms energy: -132.722259 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -40.817 Dist. restrs. and SS energy: 6.875 (S_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: 314 Temperature: 1.250000 Total energy: -453.741436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.741436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.794919 (E_RNA) where: Base-Base interactions energy: -326.563 where: short stacking energy: -142.338 Base-Backbone interact. energy: -0.144 local terms energy: -133.087835 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -446.521353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.521353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.600225 (E_RNA) where: Base-Base interactions energy: -323.506 where: short stacking energy: -144.087 Base-Backbone interact. energy: -0.116 local terms energy: -130.977671 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: 8.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -342.808757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.808757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.080195 (E_RNA) where: Base-Base interactions energy: -235.143 where: short stacking energy: -93.352 Base-Backbone interact. energy: -0.947 local terms energy: -112.989861 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 6.271 (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: 5 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -537.988519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.988519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.151517 (E_RNA) where: Base-Base interactions energy: -384.839 where: short stacking energy: -167.979 Base-Backbone interact. energy: -0.634 local terms energy: -161.678481 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -28.307 flat angles C4'-P-C4' energy: -35.810 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -47.547 Dist. restrs. and SS energy: 9.163 (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: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -535.027437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.027437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.278350 (E_RNA) where: Base-Base interactions energy: -379.632 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.137 local terms energy: -160.509125 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -46.052 Dist. restrs. and SS energy: 5.251 (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: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -522.466592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.466592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.636780 (E_RNA) where: Base-Base interactions energy: -369.109 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.516 local terms energy: -159.010945 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 6.170 (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: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -507.878321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.878321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.040284 (E_RNA) where: Base-Base interactions energy: -342.255 where: short stacking energy: -152.561 Base-Backbone interact. energy: -0.266 local terms energy: -172.519342 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 7.162 (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: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -480.503611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.503611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.275143 (E_RNA) where: Base-Base interactions energy: -337.686 where: short stacking energy: -154.093 Base-Backbone interact. energy: -0.006 local terms energy: -150.583214 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -41.576 Dist. restrs. and SS energy: 7.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -491.749855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.749855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.772864 (E_RNA) where: Base-Base interactions energy: -351.811 where: short stacking energy: -135.955 Base-Backbone interact. energy: -1.638 local terms energy: -144.323770 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -469.993948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.993948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.252340 (E_RNA) where: Base-Base interactions energy: -323.460 where: short stacking energy: -141.632 Base-Backbone interact. energy: -0.052 local terms energy: -152.740022 where: bonds (distance) C4'-P energy: -33.414 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -453.300795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.300795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.535571 (E_RNA) where: Base-Base interactions energy: -324.535 where: short stacking energy: -151.022 Base-Backbone interact. energy: -0.749 local terms energy: -133.251310 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 5.235 (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: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -425.696366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.696366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.531552 (E_RNA) where: Base-Base interactions energy: -307.667 where: short stacking energy: -129.926 Base-Backbone interact. energy: -0.914 local terms energy: -122.950305 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 5.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -363.369104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.369104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.819632 (E_RNA) where: Base-Base interactions energy: -258.812 where: short stacking energy: -111.829 Base-Backbone interact. energy: 0.156 local terms energy: -107.164121 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -21.926 Dist. restrs. and SS energy: 2.451 (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: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -534.436558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.436558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.391062 (E_RNA) where: Base-Base interactions energy: -369.234 where: short stacking energy: -169.502 Base-Backbone interact. energy: -1.114 local terms energy: -172.043147 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 7.955 (S_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: 316 Temperature: 0.950000 Total energy: -532.226190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.226190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.864316 (E_RNA) where: Base-Base interactions energy: -377.313 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.187 local terms energy: -161.364713 where: bonds (distance) C4'-P energy: -31.839 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -46.390 Dist. restrs. and SS energy: 6.638 (S_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: 316 Temperature: 1.000000 Total energy: -521.684271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.684271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.976102 (E_RNA) where: Base-Base interactions energy: -370.583 where: short stacking energy: -158.550 Base-Backbone interact. energy: 0.570 local terms energy: -156.963794 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -45.637 Dist. restrs. and SS energy: 5.292 (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: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -490.870107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.870107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.490474 (E_RNA) where: Base-Base interactions energy: -342.505 where: short stacking energy: -139.185 Base-Backbone interact. energy: -0.120 local terms energy: -153.865798 where: bonds (distance) C4'-P energy: -30.727 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -44.177 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -492.590809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.590809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.121500 (E_RNA) where: Base-Base interactions energy: -355.169 where: short stacking energy: -141.808 Base-Backbone interact. energy: -0.088 local terms energy: -142.864647 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 5.531 (S_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: 316 Temperature: 1.150000 Total energy: -458.032435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.032435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.134887 (E_RNA) where: Base-Base interactions energy: -320.080 where: short stacking energy: -137.592 Base-Backbone interact. energy: -1.155 local terms energy: -141.900599 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -43.437 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -452.607396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.607396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.215057 (E_RNA) where: Base-Base interactions energy: -322.462 where: short stacking energy: -131.251 Base-Backbone interact. energy: -0.037 local terms energy: -138.715381 where: bonds (distance) C4'-P energy: -33.248 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 8.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -427.298502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.298502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.332902 (E_RNA) where: Base-Base interactions energy: -300.890 where: short stacking energy: -120.182 Base-Backbone interact. energy: -0.015 local terms energy: -132.427192 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 6.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -382.251936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.251936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.970818 (E_RNA) where: Base-Base interactions energy: -263.868 where: short stacking energy: -102.713 Base-Backbone interact. energy: 1.058 local terms energy: -122.160578 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: 2.719 (S_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: 316 Temperature: 1.350000 Total energy: -383.020862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.020862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.981864 (E_RNA) where: Base-Base interactions energy: -261.049 where: short stacking energy: -113.958 Base-Backbone interact. energy: -0.292 local terms energy: -123.640611 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -25.657 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -546.728017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.728017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.533044 (E_RNA) where: Base-Base interactions energy: -372.584 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.803 local terms energy: -179.146094 where: bonds (distance) C4'-P energy: -35.798 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 5.805 (S_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: -533.404945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.404945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.908585 (E_RNA) where: Base-Base interactions energy: -383.480 where: short stacking energy: -159.264 Base-Backbone interact. energy: -0.319 local terms energy: -155.109301 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 5.504 (S_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: 317 Temperature: 1.000000 Total energy: -518.634758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.634758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.960156 (E_RNA) where: Base-Base interactions energy: -370.489 where: short stacking energy: -150.612 Base-Backbone interact. energy: -0.062 local terms energy: -154.408949 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -46.428 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -509.223138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.223138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.212243 (E_RNA) where: Base-Base interactions energy: -358.357 where: short stacking energy: -155.482 Base-Backbone interact. energy: -0.234 local terms energy: -155.621621 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -45.179 Dist. restrs. and SS energy: 4.989 (S_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: -503.879075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.879075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.529565 (E_RNA) where: Base-Base interactions energy: -351.221 where: short stacking energy: -146.394 Base-Backbone interact. energy: -0.629 local terms energy: -156.680105 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -467.678797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.678797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.707712 (E_RNA) where: Base-Base interactions energy: -328.903 where: short stacking energy: -148.204 Base-Backbone interact. energy: -1.088 local terms energy: -144.717249 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -33.268 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -454.449821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.449821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.500426 (E_RNA) where: Base-Base interactions energy: -327.007 where: short stacking energy: -140.559 Base-Backbone interact. energy: -0.496 local terms energy: -134.997653 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 8.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -433.845388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.845388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.875495 (E_RNA) where: Base-Base interactions energy: -303.933 where: short stacking energy: -134.207 Base-Backbone interact. energy: -0.087 local terms energy: -133.856205 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -387.505121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.505121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.073285 (E_RNA) where: Base-Base interactions energy: -273.794 where: short stacking energy: -110.030 Base-Backbone interact. energy: -0.652 local terms energy: -114.626811 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -363.337012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.337012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.383623 (E_RNA) where: Base-Base interactions energy: -250.779 where: short stacking energy: -87.870 Base-Backbone interact. energy: -0.201 local terms energy: -115.403361 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 3.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -543.854645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.854645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.844268 (E_RNA) where: Base-Base interactions energy: -378.993 where: short stacking energy: -151.513 Base-Backbone interact. energy: -0.161 local terms energy: -171.690101 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -27.645 tors. eta vs tors. theta energy: -47.224 Dist. restrs. and SS energy: 6.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -533.085661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.085661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.409634 (E_RNA) where: Base-Base interactions energy: -381.663 where: short stacking energy: -159.210 Base-Backbone interact. energy: -1.605 local terms energy: -155.141554 where: bonds (distance) C4'-P energy: -26.929 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -44.507 Dist. restrs. and SS energy: 5.324 (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: 318 Temperature: 1.000000 Total energy: -503.478936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.478936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.503780 (E_RNA) where: Base-Base interactions energy: -364.500 where: short stacking energy: -152.358 Base-Backbone interact. energy: -0.422 local terms energy: -146.581591 where: bonds (distance) C4'-P energy: -31.037 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 8.025 (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: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -482.249905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.249905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.816137 (E_RNA) where: Base-Base interactions energy: -340.263 where: short stacking energy: -152.851 Base-Backbone interact. energy: -0.380 local terms energy: -149.173842 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 7.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -468.738597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.738597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.589413 (E_RNA) where: Base-Base interactions energy: -338.247 where: short stacking energy: -138.335 Base-Backbone interact. energy: -0.298 local terms energy: -135.044998 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -36.710 Dist. restrs. and SS energy: 4.851 (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: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -482.746764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.746764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.207168 (E_RNA) where: Base-Base interactions energy: -349.432 where: short stacking energy: -137.115 Base-Backbone interact. energy: -0.957 local terms energy: -139.818554 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 7.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -471.350682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.350682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.485975 (E_RNA) where: Base-Base interactions energy: -327.789 where: short stacking energy: -141.553 Base-Backbone interact. energy: -1.085 local terms energy: -147.612102 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -37.776 Dist. restrs. and SS energy: 5.135 (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: 318 Temperature: 1.250000 Total energy: -439.153883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.153883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.388852 (E_RNA) where: Base-Base interactions energy: -320.832 where: short stacking energy: -123.520 Base-Backbone interact. energy: -0.183 local terms energy: -124.373711 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 6.235 (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: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -388.331442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.331442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.113483 (E_RNA) where: Base-Base interactions energy: -265.567 where: short stacking energy: -104.240 Base-Backbone interact. energy: -0.366 local terms energy: -124.180189 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -25.229 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -361.496832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.496832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.769452 (E_RNA) where: Base-Base interactions energy: -252.774 where: short stacking energy: -98.665 Base-Backbone interact. energy: -0.167 local terms energy: -115.827888 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -25.461 Dist. restrs. and SS energy: 7.273 (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: 319 Temperature: 0.900000 Total energy: -537.269513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.269513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.877275 (E_RNA) where: Base-Base interactions energy: -387.748 where: short stacking energy: -156.484 Base-Backbone interact. energy: -0.065 local terms energy: -157.064866 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 7.608 (S_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: 319 Temperature: 0.950000 Total energy: -521.588186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.588186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.267571 (E_RNA) where: Base-Base interactions energy: -363.298 where: short stacking energy: -146.428 Base-Backbone interact. energy: -0.962 local terms energy: -165.007848 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -43.652 Dist. restrs. and SS energy: 7.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -518.845889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.845889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.935770 (E_RNA) where: Base-Base interactions energy: -367.945 where: short stacking energy: -151.828 Base-Backbone interact. energy: -0.101 local terms energy: -156.889211 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 6.090 (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: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -494.979529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.979529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.129784 (E_RNA) where: Base-Base interactions energy: -344.601 where: short stacking energy: -147.139 Base-Backbone interact. energy: 1.657 local terms energy: -157.185714 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -28.331 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 5.150 (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: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -488.869226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.869226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.168923 (E_RNA) where: Base-Base interactions energy: -341.619 where: short stacking energy: -149.934 Base-Backbone interact. energy: -0.414 local terms energy: -153.136352 where: bonds (distance) C4'-P energy: -34.077 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -43.380 Dist. restrs. and SS energy: 6.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -479.236667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.236667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.720140 (E_RNA) where: Base-Base interactions energy: -341.343 where: short stacking energy: -139.845 Base-Backbone interact. energy: -0.089 local terms energy: -145.287878 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -47.677 Dist. restrs. and SS energy: 7.483 (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: 319 Temperature: 1.200000 Total energy: -437.836784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.836784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.576604 (E_RNA) where: Base-Base interactions energy: -308.127 where: short stacking energy: -124.223 Base-Backbone interact. energy: 0.376 local terms energy: -133.825375 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 3.740 (S_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: 319 Temperature: 1.250000 Total energy: -406.248175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.248175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.474312 (E_RNA) where: Base-Base interactions energy: -275.900 where: short stacking energy: -112.800 Base-Backbone interact. energy: -0.091 local terms energy: -132.482989 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -379.953288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.953288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.603573 (E_RNA) where: Base-Base interactions energy: -263.894 where: short stacking energy: -106.755 Base-Backbone interact. energy: 0.035 local terms energy: -116.744187 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -30.335 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: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -358.976083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.976083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.054301 (E_RNA) where: Base-Base interactions energy: -247.758 where: short stacking energy: -113.814 Base-Backbone interact. energy: 0.612 local terms energy: -112.908537 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -533.071766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.071766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.061769 (E_RNA) where: Base-Base interactions energy: -377.757 where: short stacking energy: -157.525 Base-Backbone interact. energy: 0.442 local terms energy: -162.747163 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -47.017 Dist. restrs. and SS energy: 6.990 (S_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: 320 Temperature: 0.950000 Total energy: -504.019944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.019944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.714467 (E_RNA) where: Base-Base interactions energy: -348.992 where: short stacking energy: -146.298 Base-Backbone interact. energy: -0.738 local terms energy: -162.984184 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 8.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -512.132535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.132535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.986536 (E_RNA) where: Base-Base interactions energy: -370.601 where: short stacking energy: -150.656 Base-Backbone interact. energy: 1.547 local terms energy: -147.932550 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -493.745128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.745128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.698958 (E_RNA) where: Base-Base interactions energy: -347.509 where: short stacking energy: -155.319 Base-Backbone interact. energy: -0.365 local terms energy: -153.825261 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -43.641 Dist. restrs. and SS energy: 7.954 (S_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: 320 Temperature: 1.100000 Total energy: -509.744540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.744540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.199273 (E_RNA) where: Base-Base interactions energy: -356.505 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.421 local terms energy: -158.273498 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -43.548 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -477.068855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.068855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.443607 (E_RNA) where: Base-Base interactions energy: -332.849 where: short stacking energy: -155.680 Base-Backbone interact. energy: -2.201 local terms energy: -148.392943 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -44.153 Dist. restrs. and SS energy: 6.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -455.860623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.860623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.094108 (E_RNA) where: Base-Base interactions energy: -332.052 where: short stacking energy: -141.149 Base-Backbone interact. energy: -0.101 local terms energy: -126.941035 where: bonds (distance) C4'-P energy: -10.821 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -40.423 Dist. restrs. and SS energy: 3.233 (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: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -419.839543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.839543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.491666 (E_RNA) where: Base-Base interactions energy: -290.916 where: short stacking energy: -129.106 Base-Backbone interact. energy: -0.388 local terms energy: -131.187338 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 2.652 (S_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: -360.999097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.999097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.379123 (E_RNA) where: Base-Base interactions energy: -245.840 where: short stacking energy: -100.917 Base-Backbone interact. energy: -1.323 local terms energy: -118.215890 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -16.542 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: 4.380 (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: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -371.857346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.857346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.646434 (E_RNA) where: Base-Base interactions energy: -267.715 where: short stacking energy: -108.817 Base-Backbone interact. energy: 1.011 local terms energy: -106.942844 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -11.980 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -26.642 Dist. restrs. and SS energy: 1.789 (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: 5 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -545.309917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.309917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.247534 (E_RNA) where: Base-Base interactions energy: -388.389 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.198 local terms energy: -161.659709 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -537.280695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.280695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.581915 (E_RNA) where: Base-Base interactions energy: -376.152 where: short stacking energy: -153.749 Base-Backbone interact. energy: -0.710 local terms energy: -166.719417 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -44.236 Dist. restrs. and SS energy: 6.301 (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: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -502.616410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.616410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.146069 (E_RNA) where: Base-Base interactions energy: -351.421 where: short stacking energy: -136.542 Base-Backbone interact. energy: 0.294 local terms energy: -158.019251 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -40.615 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -499.402540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.402540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.418773 (E_RNA) where: Base-Base interactions energy: -356.986 where: short stacking energy: -146.598 Base-Backbone interact. energy: -0.043 local terms energy: -148.389506 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -39.659 Dist. restrs. and SS energy: 6.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -476.770504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.770504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.862162 (E_RNA) where: Base-Base interactions energy: -332.972 where: short stacking energy: -145.961 Base-Backbone interact. energy: -0.250 local terms energy: -150.640272 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 7.092 (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: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -476.934027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.934027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.526365 (E_RNA) where: Base-Base interactions energy: -335.742 where: short stacking energy: -130.082 Base-Backbone interact. energy: -0.229 local terms energy: -142.556080 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -39.359 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -432.001334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.001334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.241605 (E_RNA) where: Base-Base interactions energy: -299.105 where: short stacking energy: -131.207 Base-Backbone interact. energy: -0.673 local terms energy: -138.464194 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -40.680 Dist. restrs. and SS energy: 6.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -371.438169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.438169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.895561 (E_RNA) where: Base-Base interactions energy: -251.938 where: short stacking energy: -106.674 Base-Backbone interact. energy: -0.699 local terms energy: -123.258959 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 4.457 (S_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: 321 Temperature: 1.300000 Total energy: -394.923242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.923242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.717909 (E_RNA) where: Base-Base interactions energy: -262.918 where: short stacking energy: -108.003 Base-Backbone interact. energy: -0.764 local terms energy: -134.035831 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 2.795 (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: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -379.381733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.381733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.720251 (E_RNA) where: Base-Base interactions energy: -267.564 where: short stacking energy: -120.131 Base-Backbone interact. energy: -1.172 local terms energy: -112.984359 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -543.958673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.958673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.388384 (E_RNA) where: Base-Base interactions energy: -383.470 where: short stacking energy: -159.482 Base-Backbone interact. energy: -0.140 local terms energy: -165.778248 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 5.430 (S_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: 322 Temperature: 0.950000 Total energy: -534.374189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.374189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.723053 (E_RNA) where: Base-Base interactions energy: -389.110 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.853 local terms energy: -149.760684 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 5.349 (S_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: 322 Temperature: 1.000000 Total energy: -519.507469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.507469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.743442 (E_RNA) where: Base-Base interactions energy: -385.811 where: short stacking energy: -136.292 Base-Backbone interact. energy: -0.484 local terms energy: -138.448600 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -28.473 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -492.629231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.629231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.767481 (E_RNA) where: Base-Base interactions energy: -342.451 where: short stacking energy: -150.639 Base-Backbone interact. energy: 0.622 local terms energy: -158.938780 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 8.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -494.716856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.716856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.636176 (E_RNA) where: Base-Base interactions energy: -351.091 where: short stacking energy: -131.897 Base-Backbone interact. energy: -0.656 local terms energy: -146.889465 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -473.250997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.250997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.390214 (E_RNA) where: Base-Base interactions energy: -328.792 where: short stacking energy: -143.580 Base-Backbone interact. energy: 1.386 local terms energy: -151.984414 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 6.139 (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: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -460.249448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.249448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.790924 (E_RNA) where: Base-Base interactions energy: -322.657 where: short stacking energy: -132.252 Base-Backbone interact. energy: -0.993 local terms energy: -143.140912 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -44.207 Dist. restrs. and SS energy: 6.541 (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: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -389.502699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.502699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.676008 (E_RNA) where: Base-Base interactions energy: -266.550 where: short stacking energy: -115.329 Base-Backbone interact. energy: -0.292 local terms energy: -124.834006 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -424.323566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.323566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.467154 (E_RNA) where: Base-Base interactions energy: -306.339 where: short stacking energy: -130.182 Base-Backbone interact. energy: -0.129 local terms energy: -124.998854 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 7.144 (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: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -383.019785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.019785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.264678 (E_RNA) where: Base-Base interactions energy: -263.414 where: short stacking energy: -104.758 Base-Backbone interact. energy: -0.666 local terms energy: -120.184525 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -543.918045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.918045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.816960 (E_RNA) where: Base-Base interactions energy: -392.024 where: short stacking energy: -155.126 Base-Backbone interact. energy: -0.550 local terms energy: -157.242925 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 5.899 (S_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: 323 Temperature: 0.950000 Total energy: -532.237576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.237576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.963783 (E_RNA) where: Base-Base interactions energy: -380.965 where: short stacking energy: -152.357 Base-Backbone interact. energy: -0.353 local terms energy: -155.645230 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -28.175 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 4.726 (S_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: 323 Temperature: 1.000000 Total energy: -512.727592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.727592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.946353 (E_RNA) where: Base-Base interactions energy: -364.120 where: short stacking energy: -154.080 Base-Backbone interact. energy: -0.098 local terms energy: -152.728498 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -43.297 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -491.086009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.086009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.351053 (E_RNA) where: Base-Base interactions energy: -349.988 where: short stacking energy: -156.308 Base-Backbone interact. energy: -0.015 local terms energy: -152.347883 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -33.916 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 11.265 (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: 323 Temperature: 1.100000 Total energy: -485.628213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.628213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.911059 (E_RNA) where: Base-Base interactions energy: -336.720 where: short stacking energy: -151.337 Base-Backbone interact. energy: -0.326 local terms energy: -155.865243 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -36.274 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 7.283 (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: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -466.695493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.695493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.199743 (E_RNA) where: Base-Base interactions energy: -319.010 where: short stacking energy: -145.594 Base-Backbone interact. energy: -0.016 local terms energy: -153.173783 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -34.481 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 5.504 (S_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: 323 Temperature: 1.200000 Total energy: -477.956518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.956518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.239270 (E_RNA) where: Base-Base interactions energy: -332.244 where: short stacking energy: -144.626 Base-Backbone interact. energy: -0.020 local terms energy: -152.976126 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -47.108 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -412.992677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.992677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.899817 (E_RNA) where: Base-Base interactions energy: -286.857 where: short stacking energy: -113.214 Base-Backbone interact. energy: -0.488 local terms energy: -128.554192 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -31.773 Dist. restrs. and SS energy: 2.907 (S_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: -392.305745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.305745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.852818 (E_RNA) where: Base-Base interactions energy: -272.835 where: short stacking energy: -119.513 Base-Backbone interact. energy: -0.321 local terms energy: -121.696629 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -28.673 Dist. restrs. and SS energy: 2.547 (S_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: 323 Temperature: 1.350000 Total energy: -362.103204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.103204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.455855 (E_RNA) where: Base-Base interactions energy: -241.514 where: short stacking energy: -91.369 Base-Backbone interact. energy: -0.069 local terms energy: -125.873271 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -26.575 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -542.456979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.456979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.525028 (E_RNA) where: Base-Base interactions energy: -389.105 where: short stacking energy: -156.996 Base-Backbone interact. energy: -0.113 local terms energy: -158.306597 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -32.080 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -44.384 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -532.290219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.290219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.556870 (E_RNA) where: Base-Base interactions energy: -380.473 where: short stacking energy: -152.614 Base-Backbone interact. energy: -0.177 local terms energy: -157.906782 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -34.188 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 6.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -516.066963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.066963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.007747 (E_RNA) where: Base-Base interactions energy: -380.255 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.395 local terms energy: -140.358215 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -483.669913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.669913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.012451 (E_RNA) where: Base-Base interactions energy: -335.503 where: short stacking energy: -145.843 Base-Backbone interact. energy: -0.156 local terms energy: -151.353185 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -41.606 Dist. restrs. and SS energy: 3.343 (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: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -496.693981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.693981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.441534 (E_RNA) where: Base-Base interactions energy: -352.263 where: short stacking energy: -156.195 Base-Backbone interact. energy: -0.028 local terms energy: -150.150595 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -35.688 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -46.811 Dist. restrs. and SS energy: 5.748 (S_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: 324 Temperature: 1.150000 Total energy: -449.768723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.768723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.901104 (E_RNA) where: Base-Base interactions energy: -328.933 where: short stacking energy: -143.466 Base-Backbone interact. energy: -0.144 local terms energy: -129.824242 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 9.132 (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: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -450.858871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.858871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.369006 (E_RNA) where: Base-Base interactions energy: -313.639 where: short stacking energy: -130.504 Base-Backbone interact. energy: -0.475 local terms energy: -141.255152 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 4.510 (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: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -400.727505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.727505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.020611 (E_RNA) where: Base-Base interactions energy: -279.645 where: short stacking energy: -114.935 Base-Backbone interact. energy: -1.623 local terms energy: -120.752622 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -24.424 Dist. restrs. and SS energy: 1.293 (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: 324 Temperature: 1.300000 Total energy: -386.175523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.175523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.587163 (E_RNA) where: Base-Base interactions energy: -265.796 where: short stacking energy: -101.221 Base-Backbone interact. energy: -0.393 local terms energy: -121.397775 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -29.602 Dist. restrs. and SS energy: 1.412 (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: 324 Temperature: 1.350000 Total energy: -393.302626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.302626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.745362 (E_RNA) where: Base-Base interactions energy: -275.295 where: short stacking energy: -117.848 Base-Backbone interact. energy: -0.133 local terms energy: -120.317829 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 2.443 (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: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -545.990313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.990313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.644931 (E_RNA) where: Base-Base interactions energy: -390.933 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.170 local terms energy: -160.541683 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -519.187156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.187156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.984762 (E_RNA) where: Base-Base interactions energy: -372.823 where: short stacking energy: -163.979 Base-Backbone interact. energy: -1.541 local terms energy: -152.620826 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 7.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -535.764477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.764477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.151105 (E_RNA) where: Base-Base interactions energy: -382.449 where: short stacking energy: -155.090 Base-Backbone interact. energy: -0.081 local terms energy: -159.622033 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -27.426 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 6.387 (S_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: 325 Temperature: 1.050000 Total energy: -504.302648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.302648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.229898 (E_RNA) where: Base-Base interactions energy: -362.732 where: short stacking energy: -154.877 Base-Backbone interact. energy: -0.597 local terms energy: -146.900788 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -46.570 Dist. restrs. and SS energy: 5.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -476.223168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.223168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.806596 (E_RNA) where: Base-Base interactions energy: -341.442 where: short stacking energy: -148.787 Base-Backbone interact. energy: -0.775 local terms energy: -139.590063 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -43.983 Dist. restrs. and SS energy: 5.583 (S_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: 325 Temperature: 1.150000 Total energy: -452.678833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.678833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.044642 (E_RNA) where: Base-Base interactions energy: -335.655 where: short stacking energy: -129.861 Base-Backbone interact. energy: 0.568 local terms energy: -121.957451 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -37.769 Dist. restrs. and SS energy: 4.366 (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: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -448.338447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.338447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.584162 (E_RNA) where: Base-Base interactions energy: -326.691 where: short stacking energy: -133.779 Base-Backbone interact. energy: -0.485 local terms energy: -127.407771 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 6.246 (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: 325 Temperature: 1.250000 Total energy: -395.854859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.854859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.866274 (E_RNA) where: Base-Base interactions energy: -271.440 where: short stacking energy: -125.390 Base-Backbone interact. energy: -0.270 local terms energy: -127.156300 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -400.288591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.288591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.357074 (E_RNA) where: Base-Base interactions energy: -275.997 where: short stacking energy: -115.609 Base-Backbone interact. energy: -0.644 local terms energy: -124.715444 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -392.196861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.196861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.342629 (E_RNA) where: Base-Base interactions energy: -283.119 where: short stacking energy: -116.987 Base-Backbone interact. energy: -0.080 local terms energy: -110.144072 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 1.146 (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: 326 Temperature: 0.900000 Total energy: -547.045195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.045195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.298279 (E_RNA) where: Base-Base interactions energy: -389.896 where: short stacking energy: -164.975 Base-Backbone interact. energy: -0.244 local terms energy: -162.157903 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -36.449 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 5.253 (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: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -525.976772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.976772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.971363 (E_RNA) where: Base-Base interactions energy: -374.479 where: short stacking energy: -148.838 Base-Backbone interact. energy: -0.762 local terms energy: -157.730325 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -40.120 Dist. restrs. and SS energy: 6.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -526.266493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.266493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.971797 (E_RNA) where: Base-Base interactions energy: -381.426 where: short stacking energy: -153.070 Base-Backbone interact. energy: -0.402 local terms energy: -149.143666 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -44.394 Dist. restrs. and SS energy: 4.705 (S_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: 326 Temperature: 1.050000 Total energy: -489.662244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.662244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.526733 (E_RNA) where: Base-Base interactions energy: -343.467 where: short stacking energy: -147.227 Base-Backbone interact. energy: 0.159 local terms energy: -153.219404 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 6.864 (S_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: 326 Temperature: 1.100000 Total energy: -458.547376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.547376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.805755 (E_RNA) where: Base-Base interactions energy: -318.044 where: short stacking energy: -135.007 Base-Backbone interact. energy: -1.500 local terms energy: -147.261628 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 8.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -473.936073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.936073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.246414 (E_RNA) where: Base-Base interactions energy: -334.596 where: short stacking energy: -143.998 Base-Backbone interact. energy: -0.137 local terms energy: -147.513871 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -44.377 Dist. restrs. and SS energy: 8.310 (S_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: 326 Temperature: 1.200000 Total energy: -444.984726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.984726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.522140 (E_RNA) where: Base-Base interactions energy: -303.787 where: short stacking energy: -134.681 Base-Backbone interact. energy: -0.425 local terms energy: -147.309856 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 6.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -407.224972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.224972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.000805 (E_RNA) where: Base-Base interactions energy: -292.976 where: short stacking energy: -123.486 Base-Backbone interact. energy: -1.313 local terms energy: -115.711737 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 2.776 (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: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -368.370330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.370330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.823136 (E_RNA) where: Base-Base interactions energy: -250.157 where: short stacking energy: -111.118 Base-Backbone interact. energy: -0.722 local terms energy: -118.943898 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 1.453 (S_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: 326 Temperature: 1.350000 Total energy: -406.059129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.059129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.761205 (E_RNA) where: Base-Base interactions energy: -279.025 where: short stacking energy: -111.302 Base-Backbone interact. energy: -0.373 local terms energy: -130.363119 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -27.830 Dist. restrs. and SS energy: 3.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -541.084524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.084524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.449348 (E_RNA) where: Base-Base interactions energy: -385.596 where: short stacking energy: -158.785 Base-Backbone interact. energy: -0.005 local terms energy: -161.848252 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: 6.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -528.986151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.986151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.794140 (E_RNA) where: Base-Base interactions energy: -377.817 where: short stacking energy: -153.246 Base-Backbone interact. energy: -0.528 local terms energy: -155.449531 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -43.911 Dist. restrs. and SS energy: 4.808 (S_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: 327 Temperature: 1.000000 Total energy: -529.952194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.952194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.323199 (E_RNA) where: Base-Base interactions energy: -373.127 where: short stacking energy: -151.680 Base-Backbone interact. energy: -0.100 local terms energy: -164.096080 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -45.037 Dist. restrs. and SS energy: 7.371 (S_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: 327 Temperature: 1.050000 Total energy: -487.226684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.226684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.541534 (E_RNA) where: Base-Base interactions energy: -339.769 where: short stacking energy: -143.688 Base-Backbone interact. energy: -0.098 local terms energy: -152.675409 where: bonds (distance) C4'-P energy: -35.554 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -459.809348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.809348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.466111 (E_RNA) where: Base-Base interactions energy: -320.741 where: short stacking energy: -138.881 Base-Backbone interact. energy: -0.598 local terms energy: -144.127945 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -463.103128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.103128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.300235 (E_RNA) where: Base-Base interactions energy: -326.932 where: short stacking energy: -126.467 Base-Backbone interact. energy: -0.195 local terms energy: -142.172695 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 6.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -450.632787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.632787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.527336 (E_RNA) where: Base-Base interactions energy: -322.261 where: short stacking energy: -122.519 Base-Backbone interact. energy: -0.131 local terms energy: -134.135409 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -41.248 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -386.593529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.593529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.375445 (E_RNA) where: Base-Base interactions energy: -272.126 where: short stacking energy: -109.984 Base-Backbone interact. energy: -0.898 local terms energy: -116.351953 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -27.581 Dist. restrs. and SS energy: 2.782 (S_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: 327 Temperature: 1.300000 Total energy: -388.613175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.613175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.725803 (E_RNA) where: Base-Base interactions energy: -277.016 where: short stacking energy: -109.096 Base-Backbone interact. energy: -1.064 local terms energy: -117.646587 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 7.113 (S_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: 327 Temperature: 1.350000 Total energy: -387.548019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.548019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.255235 (E_RNA) where: Base-Base interactions energy: -275.969 where: short stacking energy: -109.747 Base-Backbone interact. energy: -0.705 local terms energy: -114.581180 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -534.498500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.498500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.553625 (E_RNA) where: Base-Base interactions energy: -370.350 where: short stacking energy: -156.338 Base-Backbone interact. energy: -1.102 local terms energy: -169.101612 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -47.858 Dist. restrs. and SS energy: 6.055 (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: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -536.663029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.663029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.426116 (E_RNA) where: Base-Base interactions energy: -380.494 where: short stacking energy: -160.895 Base-Backbone interact. energy: -0.934 local terms energy: -158.998168 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -21.580 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 3.763 (S_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: 328 Temperature: 1.000000 Total energy: -525.489110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.489110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.546926 (E_RNA) where: Base-Base interactions energy: -378.372 where: short stacking energy: -151.102 Base-Backbone interact. energy: 1.998 local terms energy: -157.172511 where: bonds (distance) C4'-P energy: -34.929 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -43.949 Dist. restrs. and SS energy: 8.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -485.623631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.623631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.560965 (E_RNA) where: Base-Base interactions energy: -328.278 where: short stacking energy: -146.760 Base-Backbone interact. energy: -0.097 local terms energy: -164.185936 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -40.232 Dist. restrs. and SS energy: 6.937 (S_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: -454.358934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.358934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.396977 (E_RNA) where: Base-Base interactions energy: -331.467 where: short stacking energy: -129.545 Base-Backbone interact. energy: -1.509 local terms energy: -130.420253 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -28.789 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 9.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -456.544239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.544239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.338844 (E_RNA) where: Base-Base interactions energy: -317.149 where: short stacking energy: -135.489 Base-Backbone interact. energy: -0.171 local terms energy: -145.018860 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -444.081510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.081510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.846568 (E_RNA) where: Base-Base interactions energy: -330.410 where: short stacking energy: -132.024 Base-Backbone interact. energy: -0.203 local terms energy: -123.233361 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -11.990 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 9.765 (S_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: 328 Temperature: 1.250000 Total energy: -422.809035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.809035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.527658 (E_RNA) where: Base-Base interactions energy: -291.980 where: short stacking energy: -117.846 Base-Backbone interact. energy: 1.503 local terms energy: -134.050702 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 1.719 (S_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: 328 Temperature: 1.300000 Total energy: -442.594044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.594044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.073095 (E_RNA) where: Base-Base interactions energy: -315.728 where: short stacking energy: -136.550 Base-Backbone interact. energy: 1.795 local terms energy: -134.140010 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 5.479 (S_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: 328 Temperature: 1.350000 Total energy: -346.409787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.409787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.612415 (E_RNA) where: Base-Base interactions energy: -231.042 where: short stacking energy: -88.928 Base-Backbone interact. energy: 0.658 local terms energy: -118.228424 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -21.408 Dist. restrs. and SS energy: 2.203 (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: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -533.669385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.669385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.107103 (E_RNA) where: Base-Base interactions energy: -381.108 where: short stacking energy: -150.303 Base-Backbone interact. energy: -0.090 local terms energy: -156.908850 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -43.219 Dist. restrs. and SS energy: 4.438 (S_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: -535.722641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.722641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.497846 (E_RNA) where: Base-Base interactions energy: -377.318 where: short stacking energy: -151.815 Base-Backbone interact. energy: 1.345 local terms energy: -163.524660 where: bonds (distance) C4'-P energy: -31.653 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -40.299 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -516.051286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.051286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.574824 (E_RNA) where: Base-Base interactions energy: -362.882 where: short stacking energy: -152.616 Base-Backbone interact. energy: -0.744 local terms energy: -156.949129 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 4.524 (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: 329 Temperature: 1.050000 Total energy: -500.965766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.965766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.958877 (E_RNA) where: Base-Base interactions energy: -358.746 where: short stacking energy: -152.387 Base-Backbone interact. energy: -0.086 local terms energy: -150.126767 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 7.993 (S_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: 329 Temperature: 1.100000 Total energy: -464.262894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.262894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.534569 (E_RNA) where: Base-Base interactions energy: -329.773 where: short stacking energy: -121.043 Base-Backbone interact. energy: -1.915 local terms energy: -135.846765 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -33.666 Dist. restrs. and SS energy: 3.272 (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: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -454.436810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.436810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.283980 (E_RNA) where: Base-Base interactions energy: -323.014 where: short stacking energy: -135.670 Base-Backbone interact. energy: -1.419 local terms energy: -136.850698 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 6.847 (S_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: 329 Temperature: 1.200000 Total energy: -445.514787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.514787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.813069 (E_RNA) where: Base-Base interactions energy: -313.948 where: short stacking energy: -137.524 Base-Backbone interact. energy: -0.200 local terms energy: -137.664382 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 6.298 (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: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -437.554088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.554088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.187048 (E_RNA) where: Base-Base interactions energy: -316.722 where: short stacking energy: -127.417 Base-Backbone interact. energy: -0.169 local terms energy: -129.295389 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 8.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -398.124128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.124128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.783025 (E_RNA) where: Base-Base interactions energy: -283.854 where: short stacking energy: -115.006 Base-Backbone interact. energy: 0.751 local terms energy: -119.679370 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 4.659 (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: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -353.448105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.448105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.183460 (E_RNA) where: Base-Base interactions energy: -252.058 where: short stacking energy: -96.129 Base-Backbone interact. energy: 1.233 local terms energy: -104.358359 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -22.221 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -530.255113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.255113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.267274 (E_RNA) where: Base-Base interactions energy: -378.900 where: short stacking energy: -162.878 Base-Backbone interact. energy: -0.025 local terms energy: -156.341799 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -528.070791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.070791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.437581 (E_RNA) where: Base-Base interactions energy: -372.419 where: short stacking energy: -146.733 Base-Backbone interact. energy: -0.478 local terms energy: -159.540253 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -42.585 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -503.822192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.822192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.012243 (E_RNA) where: Base-Base interactions energy: -377.604 where: short stacking energy: -157.172 Base-Backbone interact. energy: 0.372 local terms energy: -132.780335 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 6.190 (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: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -506.433022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.433022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.927034 (E_RNA) where: Base-Base interactions energy: -362.017 where: short stacking energy: -151.777 Base-Backbone interact. energy: -0.430 local terms energy: -147.480036 where: bonds (distance) C4'-P energy: -28.084 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 3.494 (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: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -475.228961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.228961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.759770 (E_RNA) where: Base-Base interactions energy: -340.408 where: short stacking energy: -130.793 Base-Backbone interact. energy: 0.535 local terms energy: -139.886772 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -472.590197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.590197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.998771 (E_RNA) where: Base-Base interactions energy: -333.319 where: short stacking energy: -135.416 Base-Backbone interact. energy: -0.195 local terms energy: -141.484912 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 2.409 (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: 330 Temperature: 1.200000 Total energy: -435.743120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.743120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.023264 (E_RNA) where: Base-Base interactions energy: -307.573 where: short stacking energy: -116.425 Base-Backbone interact. energy: -1.498 local terms energy: -135.952098 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 9.280 (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: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -407.913726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.913726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.094331 (E_RNA) where: Base-Base interactions energy: -285.405 where: short stacking energy: -124.495 Base-Backbone interact. energy: -0.378 local terms energy: -125.311660 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -419.154698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.154698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.784336 (E_RNA) where: Base-Base interactions energy: -303.545 where: short stacking energy: -129.011 Base-Backbone interact. energy: -0.716 local terms energy: -116.523488 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -31.912 Dist. restrs. and SS energy: 1.630 (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: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -382.406104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.406104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.307801 (E_RNA) where: Base-Base interactions energy: -269.935 where: short stacking energy: -112.655 Base-Backbone interact. energy: 1.338 local terms energy: -115.711061 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -26.844 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -526.490464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.490464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.506103 (E_RNA) where: Base-Base interactions energy: -382.763 where: short stacking energy: -150.874 Base-Backbone interact. energy: 2.190 local terms energy: -151.932859 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -34.227 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -38.418 Dist. restrs. and SS energy: 6.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -545.918598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.918598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.712610 (E_RNA) where: Base-Base interactions energy: -378.458 where: short stacking energy: -159.042 Base-Backbone interact. energy: -0.072 local terms energy: -173.181833 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -27.200 tors. eta vs tors. theta energy: -44.940 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -507.882325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.882325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.250423 (E_RNA) where: Base-Base interactions energy: -357.418 where: short stacking energy: -161.997 Base-Backbone interact. energy: -0.459 local terms energy: -157.373719 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -45.245 Dist. restrs. and SS energy: 7.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -516.568229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.568229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.794935 (E_RNA) where: Base-Base interactions energy: -370.031 where: short stacking energy: -155.937 Base-Backbone interact. energy: 0.014 local terms energy: -150.777872 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -44.003 Dist. restrs. and SS energy: 4.227 (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: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -464.840880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.840880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.466326 (E_RNA) where: Base-Base interactions energy: -323.519 where: short stacking energy: -122.169 Base-Backbone interact. energy: -0.290 local terms energy: -144.657038 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -469.481442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.481442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.010200 (E_RNA) where: Base-Base interactions energy: -329.513 where: short stacking energy: -143.426 Base-Backbone interact. energy: -0.909 local terms energy: -146.588225 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 7.529 (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: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -448.708741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.708741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.006486 (E_RNA) where: Base-Base interactions energy: -319.190 where: short stacking energy: -140.802 Base-Backbone interact. energy: -0.137 local terms energy: -137.679403 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -41.365 Dist. restrs. and SS energy: 8.298 (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: 331 Temperature: 1.250000 Total energy: -418.627205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.627205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.705008 (E_RNA) where: Base-Base interactions energy: -288.655 where: short stacking energy: -124.616 Base-Backbone interact. energy: 2.755 local terms energy: -133.804825 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -387.975012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.975012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.532822 (E_RNA) where: Base-Base interactions energy: -275.356 where: short stacking energy: -106.401 Base-Backbone interact. energy: -1.160 local terms energy: -113.016578 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -16.044 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -366.465315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.465315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.961891 (E_RNA) where: Base-Base interactions energy: -251.617 where: short stacking energy: -95.283 Base-Backbone interact. energy: -0.506 local terms energy: -115.838691 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -31.093 Dist. restrs. and SS energy: 1.497 (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: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -544.859834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.859834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.685971 (E_RNA) where: Base-Base interactions energy: -390.603 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.786 local terms energy: -160.297070 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -31.971 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 6.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -513.010258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.010258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.369264 (E_RNA) where: Base-Base interactions energy: -356.291 where: short stacking energy: -158.253 Base-Backbone interact. energy: -0.032 local terms energy: -162.046982 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 5.359 (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: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -503.579332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.579332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.672733 (E_RNA) where: Base-Base interactions energy: -337.141 where: short stacking energy: -152.026 Base-Backbone interact. energy: -0.688 local terms energy: -169.843375 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -36.719 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -48.461 Dist. restrs. and SS energy: 4.093 (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: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -514.378466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.378466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.347512 (E_RNA) where: Base-Base interactions energy: -368.856 where: short stacking energy: -154.640 Base-Backbone interact. energy: -0.157 local terms energy: -152.334845 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 6.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -473.635451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.635451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.362938 (E_RNA) where: Base-Base interactions energy: -319.693 where: short stacking energy: -149.800 Base-Backbone interact. energy: -0.058 local terms energy: -158.611827 where: bonds (distance) C4'-P energy: -34.147 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -43.058 Dist. restrs. and SS energy: 4.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -475.049295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.049295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.834428 (E_RNA) where: Base-Base interactions energy: -324.961 where: short stacking energy: -146.110 Base-Backbone interact. energy: -0.925 local terms energy: -155.947912 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 6.785 (S_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: 332 Temperature: 1.200000 Total energy: -452.377130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.377130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.002838 (E_RNA) where: Base-Base interactions energy: -327.240 where: short stacking energy: -139.120 Base-Backbone interact. energy: 0.298 local terms energy: -131.061007 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -29.890 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -45.741 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -448.999202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.999202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.129498 (E_RNA) where: Base-Base interactions energy: -319.977 where: short stacking energy: -136.663 Base-Backbone interact. energy: -0.048 local terms energy: -137.104304 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 8.130 (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: 332 Temperature: 1.300000 Total energy: -392.631845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.631845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.539888 (E_RNA) where: Base-Base interactions energy: -281.610 where: short stacking energy: -112.817 Base-Backbone interact. energy: -1.736 local terms energy: -111.193595 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -29.626 Dist. restrs. and SS energy: 1.908 (S_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: 332 Temperature: 1.350000 Total energy: -360.009092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.009092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.599222 (E_RNA) where: Base-Base interactions energy: -241.556 where: short stacking energy: -99.880 Base-Backbone interact. energy: 0.925 local terms energy: -121.968930 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -21.675 Dist. restrs. and SS energy: 2.590 (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: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -527.302221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.302221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.047863 (E_RNA) where: Base-Base interactions energy: -387.722 where: short stacking energy: -158.909 Base-Backbone interact. energy: -0.770 local terms energy: -146.555656 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -525.329519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.329519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.309228 (E_RNA) where: Base-Base interactions energy: -380.036 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.310 local terms energy: -149.962866 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -508.694215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.694215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.298381 (E_RNA) where: Base-Base interactions energy: -352.030 where: short stacking energy: -157.190 Base-Backbone interact. energy: -0.623 local terms energy: -162.645374 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 6.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -507.259255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.259255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.356068 (E_RNA) where: Base-Base interactions energy: -362.979 where: short stacking energy: -152.872 Base-Backbone interact. energy: -0.286 local terms energy: -150.091173 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -42.341 Dist. restrs. and SS energy: 6.097 (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: 333 Temperature: 1.100000 Total energy: -474.326867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.326867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.861493 (E_RNA) where: Base-Base interactions energy: -334.821 where: short stacking energy: -150.278 Base-Backbone interact. energy: -0.007 local terms energy: -145.033717 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -475.054067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.054067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.287479 (E_RNA) where: Base-Base interactions energy: -340.768 where: short stacking energy: -128.285 Base-Backbone interact. energy: -0.810 local terms energy: -139.709351 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 6.233 (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: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -453.645618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.645618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.795174 (E_RNA) where: Base-Base interactions energy: -319.499 where: short stacking energy: -142.986 Base-Backbone interact. energy: 1.120 local terms energy: -139.415635 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -9.140 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 4.150 (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: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -439.534090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.534090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.013106 (E_RNA) where: Base-Base interactions energy: -320.967 where: short stacking energy: -129.647 Base-Backbone interact. energy: 0.083 local terms energy: -127.128620 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 8.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -383.826338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.826338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.023112 (E_RNA) where: Base-Base interactions energy: -259.597 where: short stacking energy: -109.383 Base-Backbone interact. energy: -0.951 local terms energy: -124.475110 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -26.598 Dist. restrs. and SS energy: 1.197 (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: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -317.019778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.019778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.075638 (E_RNA) where: Base-Base interactions energy: -225.588 where: short stacking energy: -97.092 Base-Backbone interact. energy: 0.124 local terms energy: -99.612146 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 8.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -541.554330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.554330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.807999 (E_RNA) where: Base-Base interactions energy: -379.291 where: short stacking energy: -156.313 Base-Backbone interact. energy: 1.113 local terms energy: -168.630251 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -33.828 flat angles C4'-P-C4' energy: -35.043 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -519.357773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.357773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.350236 (E_RNA) where: Base-Base interactions energy: -364.463 where: short stacking energy: -150.077 Base-Backbone interact. energy: 0.315 local terms energy: -162.202068 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -41.993 Dist. restrs. and SS energy: 6.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -523.769258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.769258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.689926 (E_RNA) where: Base-Base interactions energy: -379.024 where: short stacking energy: -166.727 Base-Backbone interact. energy: -0.081 local terms energy: -151.584856 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 6.921 (S_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: 334 Temperature: 1.050000 Total energy: -485.575982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.575982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.342151 (E_RNA) where: Base-Base interactions energy: -351.932 where: short stacking energy: -146.648 Base-Backbone interact. energy: -0.686 local terms energy: -138.724181 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 5.766 (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: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -498.548316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.548316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.805950 (E_RNA) where: Base-Base interactions energy: -358.535 where: short stacking energy: -145.730 Base-Backbone interact. energy: -0.070 local terms energy: -146.200620 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -467.114276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.114276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.766652 (E_RNA) where: Base-Base interactions energy: -337.282 where: short stacking energy: -128.475 Base-Backbone interact. energy: -0.817 local terms energy: -137.668223 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 8.652 (S_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: 334 Temperature: 1.200000 Total energy: -461.068680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.068680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.901963 (E_RNA) where: Base-Base interactions energy: -313.157 where: short stacking energy: -140.908 Base-Backbone interact. energy: -0.060 local terms energy: -156.685183 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 8.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -441.813053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.813053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.669524 (E_RNA) where: Base-Base interactions energy: -316.687 where: short stacking energy: -128.232 Base-Backbone interact. energy: -0.406 local terms energy: -128.576633 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 3.856 (S_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: 334 Temperature: 1.300000 Total energy: -376.447991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.447991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.115931 (E_RNA) where: Base-Base interactions energy: -255.687 where: short stacking energy: -109.900 Base-Backbone interact. energy: -0.911 local terms energy: -120.518091 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -28.342 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: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -335.635273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.635273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.363398 (E_RNA) where: Base-Base interactions energy: -231.487 where: short stacking energy: -91.062 Base-Backbone interact. energy: -0.839 local terms energy: -109.036913 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -16.298 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -541.999682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.999682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.403655 (E_RNA) where: Base-Base interactions energy: -383.259 where: short stacking energy: -158.450 Base-Backbone interact. energy: -1.130 local terms energy: -163.014373 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -44.629 Dist. restrs. and SS energy: 5.404 (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: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -525.453258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.453258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.055437 (E_RNA) where: Base-Base interactions energy: -368.944 where: short stacking energy: -160.708 Base-Backbone interact. energy: -1.208 local terms energy: -161.903130 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -21.779 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -521.258448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.258448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.077294 (E_RNA) where: Base-Base interactions energy: -377.041 where: short stacking energy: -144.505 Base-Backbone interact. energy: -0.740 local terms energy: -150.296465 where: bonds (distance) C4'-P energy: -31.854 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -42.715 Dist. restrs. and SS energy: 6.819 (S_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: -499.847663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.847663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.882326 (E_RNA) where: Base-Base interactions energy: -364.591 where: short stacking energy: -144.894 Base-Backbone interact. energy: -0.495 local terms energy: -139.796605 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -487.379291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.379291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.013517 (E_RNA) where: Base-Base interactions energy: -341.818 where: short stacking energy: -146.887 Base-Backbone interact. energy: 2.899 local terms energy: -153.094349 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. 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: -482.924498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.924498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.189593 (E_RNA) where: Base-Base interactions energy: -343.185 where: short stacking energy: -140.611 Base-Backbone interact. energy: -0.611 local terms energy: -147.393623 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 8.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -450.869777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.869777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.035568 (E_RNA) where: Base-Base interactions energy: -316.668 where: short stacking energy: -131.671 Base-Backbone interact. energy: -0.575 local terms energy: -140.792525 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -29.361 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 7.166 (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: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -433.237308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.237308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.583034 (E_RNA) where: Base-Base interactions energy: -312.629 where: short stacking energy: -125.652 Base-Backbone interact. energy: -0.981 local terms energy: -126.972998 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -34.288 Dist. restrs. and SS energy: 7.346 (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: 335 Temperature: 1.300000 Total energy: -383.179670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.179670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.727555 (E_RNA) where: Base-Base interactions energy: -276.208 where: short stacking energy: -114.409 Base-Backbone interact. energy: -0.324 local terms energy: -108.195890 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 1.548 (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: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -328.451299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.451299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.522653 (E_RNA) where: Base-Base interactions energy: -234.844 where: short stacking energy: -86.574 Base-Backbone interact. energy: -0.923 local terms energy: -97.755135 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -14.527 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -552.335738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.335738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.238859 (E_RNA) where: Base-Base interactions energy: -388.642 where: short stacking energy: -161.509 Base-Backbone interact. energy: -0.852 local terms energy: -169.744296 where: bonds (distance) C4'-P energy: -30.294 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -45.425 Dist. restrs. and SS energy: 6.903 (S_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: 336 Temperature: 0.950000 Total energy: -528.430582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.430582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.197229 (E_RNA) where: Base-Base interactions energy: -365.814 where: short stacking energy: -160.989 Base-Backbone interact. energy: -1.138 local terms energy: -168.245194 where: bonds (distance) C4'-P energy: -34.865 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -506.415097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.415097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.935197 (E_RNA) where: Base-Base interactions energy: -360.323 where: short stacking energy: -141.943 Base-Backbone interact. energy: 1.102 local terms energy: -152.714225 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 5.520 (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: 336 Temperature: 1.050000 Total energy: -492.166089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.166089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.878906 (E_RNA) where: Base-Base interactions energy: -345.968 where: short stacking energy: -130.333 Base-Backbone interact. energy: -0.899 local terms energy: -151.011990 where: bonds (distance) C4'-P energy: -35.481 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 5.713 (S_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: 336 Temperature: 1.100000 Total energy: -463.894305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.894305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.857008 (E_RNA) where: Base-Base interactions energy: -330.845 where: short stacking energy: -137.380 Base-Backbone interact. energy: -0.975 local terms energy: -139.037609 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 6.963 (S_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: 336 Temperature: 1.150000 Total energy: -468.857906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.857906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.933665 (E_RNA) where: Base-Base interactions energy: -329.420 where: short stacking energy: -141.032 Base-Backbone interact. energy: -0.062 local terms energy: -147.451290 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 8.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -439.829827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.829827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.243962 (E_RNA) where: Base-Base interactions energy: -316.363 where: short stacking energy: -134.996 Base-Backbone interact. energy: -0.902 local terms energy: -127.979239 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 5.414 (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: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -413.776155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.776155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.197393 (E_RNA) where: Base-Base interactions energy: -281.028 where: short stacking energy: -115.692 Base-Backbone interact. energy: -0.129 local terms energy: -135.040223 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -28.688 Dist. restrs. and SS energy: 2.421 (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: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -362.003178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.003178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.017370 (E_RNA) where: Base-Base interactions energy: -263.492 where: short stacking energy: -108.255 Base-Backbone interact. energy: -0.460 local terms energy: -101.065655 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -27.383 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -374.239426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.239426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.684749 (E_RNA) where: Base-Base interactions energy: -257.655 where: short stacking energy: -107.693 Base-Backbone interact. energy: -0.645 local terms energy: -117.384851 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 1.445 (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: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -539.828927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.828927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.594174 (E_RNA) where: Base-Base interactions energy: -382.648 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.383 local terms energy: -162.564067 where: bonds (distance) C4'-P energy: -27.326 bonds (distance) P-C4' energy: -36.258 flat angles C4'-P-C4' energy: -37.448 flat angles P-C4'-P energy: -18.468 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 5.765 (S_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: 337 Temperature: 0.950000 Total energy: -520.877361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.877361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.073082 (E_RNA) where: Base-Base interactions energy: -374.517 where: short stacking energy: -149.848 Base-Backbone interact. energy: -0.096 local terms energy: -153.459637 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 7.196 (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: 2 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -516.972699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.972699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.223944 (E_RNA) where: Base-Base interactions energy: -367.178 where: short stacking energy: -149.735 Base-Backbone interact. energy: -0.363 local terms energy: -155.683352 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: 6.251 (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: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -511.237612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.237612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.221760 (E_RNA) where: Base-Base interactions energy: -369.708 where: short stacking energy: -153.343 Base-Backbone interact. energy: 0.196 local terms energy: -147.709785 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -44.244 Dist. restrs. and SS energy: 5.984 (S_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: 337 Temperature: 1.100000 Total energy: -467.176148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.176148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.278384 (E_RNA) where: Base-Base interactions energy: -332.043 where: short stacking energy: -149.035 Base-Backbone interact. energy: -0.188 local terms energy: -140.047778 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 5.102 (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: 337 Temperature: 1.150000 Total energy: -458.849714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.849714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.078940 (E_RNA) where: Base-Base interactions energy: -322.404 where: short stacking energy: -136.975 Base-Backbone interact. energy: -0.105 local terms energy: -140.570057 where: bonds (distance) C4'-P energy: -25.665 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 4.229 (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: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -473.838579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.838579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.857304 (E_RNA) where: Base-Base interactions energy: -340.672 where: short stacking energy: -139.711 Base-Backbone interact. energy: -0.504 local terms energy: -137.681094 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -414.026839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.026839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.150627 (E_RNA) where: Base-Base interactions energy: -284.948 where: short stacking energy: -122.511 Base-Backbone interact. energy: -0.111 local terms energy: -130.091906 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -33.024 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -375.875029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.875029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.856157 (E_RNA) where: Base-Base interactions energy: -273.887 where: short stacking energy: -107.176 Base-Backbone interact. energy: 2.218 local terms energy: -107.187312 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -21.536 Dist. restrs. and SS energy: 2.981 (S_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: 337 Temperature: 1.350000 Total energy: -365.009294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.009294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.985205 (E_RNA) where: Base-Base interactions energy: -248.899 where: short stacking energy: -94.684 Base-Backbone interact. energy: -0.798 local terms energy: -117.288498 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -536.265387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.265387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.006709 (E_RNA) where: Base-Base interactions energy: -382.437 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.043 local terms energy: -160.527016 where: bonds (distance) C4'-P energy: -35.210 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -42.097 Dist. restrs. and SS energy: 6.741 (S_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: -531.388745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.388745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.553858 (E_RNA) where: Base-Base interactions energy: -379.346 where: short stacking energy: -158.980 Base-Backbone interact. energy: 0.154 local terms energy: -157.361784 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -34.276 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 5.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -516.944809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.944809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.578782 (E_RNA) where: Base-Base interactions energy: -362.339 where: short stacking energy: -144.852 Base-Backbone interact. energy: -1.192 local terms energy: -160.047527 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -49.233 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -510.972304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.972304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.744684 (E_RNA) where: Base-Base interactions energy: -369.313 where: short stacking energy: -147.751 Base-Backbone interact. energy: -0.331 local terms energy: -146.101274 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 4.772 (S_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: -486.510736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.510736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.026589 (E_RNA) where: Base-Base interactions energy: -339.352 where: short stacking energy: -124.980 Base-Backbone interact. energy: 1.044 local terms energy: -154.718226 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 6.516 (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: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -450.324624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.324624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.150054 (E_RNA) where: Base-Base interactions energy: -309.264 where: short stacking energy: -128.838 Base-Backbone interact. energy: -0.200 local terms energy: -145.686300 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -451.652513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.652513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.157330 (E_RNA) where: Base-Base interactions energy: -314.552 where: short stacking energy: -131.089 Base-Backbone interact. energy: -1.056 local terms energy: -140.548996 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 4.505 (S_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: -443.835135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.835135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.312967 (E_RNA) where: Base-Base interactions energy: -319.467 where: short stacking energy: -133.427 Base-Backbone interact. energy: 0.156 local terms energy: -131.001976 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 6.478 (S_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: 338 Temperature: 1.300000 Total energy: -397.463303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.463303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.086346 (E_RNA) where: Base-Base interactions energy: -282.152 where: short stacking energy: -111.462 Base-Backbone interact. energy: -0.206 local terms energy: -115.728783 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -30.347 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: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -369.828351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.828351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.471048 (E_RNA) where: Base-Base interactions energy: -251.356 where: short stacking energy: -102.798 Base-Backbone interact. energy: -0.442 local terms energy: -124.673761 where: bonds (distance) C4'-P energy: -28.504 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -540.613033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.613033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.831170 (E_RNA) where: Base-Base interactions energy: -389.276 where: short stacking energy: -152.345 Base-Backbone interact. energy: -0.217 local terms energy: -157.338265 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -521.141515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.141515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.950412 (E_RNA) where: Base-Base interactions energy: -377.291 where: short stacking energy: -148.486 Base-Backbone interact. energy: -0.686 local terms energy: -147.973475 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 4.809 (S_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: 339 Temperature: 1.000000 Total energy: -513.937829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.937829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.902440 (E_RNA) where: Base-Base interactions energy: -363.181 where: short stacking energy: -149.382 Base-Backbone interact. energy: -0.581 local terms energy: -155.140398 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 4.965 (S_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: 339 Temperature: 1.050000 Total energy: -500.474555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.474555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.816176 (E_RNA) where: Base-Base interactions energy: -357.744 where: short stacking energy: -139.089 Base-Backbone interact. energy: -0.179 local terms energy: -148.892967 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 6.342 (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: 339 Temperature: 1.100000 Total energy: -485.969771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.969771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.045862 (E_RNA) where: Base-Base interactions energy: -340.260 where: short stacking energy: -151.942 Base-Backbone interact. energy: -0.377 local terms energy: -153.408694 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 8.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -467.787490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.787490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.213038 (E_RNA) where: Base-Base interactions energy: -330.298 where: short stacking energy: -139.352 Base-Backbone interact. energy: -0.591 local terms energy: -141.324316 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 4.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -454.579367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.579367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.027670 (E_RNA) where: Base-Base interactions energy: -306.375 where: short stacking energy: -134.096 Base-Backbone interact. energy: 0.100 local terms energy: -150.752392 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 2.448 (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: 339 Temperature: 1.250000 Total energy: -438.095595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.095595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.416904 (E_RNA) where: Base-Base interactions energy: -301.342 where: short stacking energy: -116.936 Base-Backbone interact. energy: -0.109 local terms energy: -143.965659 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 7.321 (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: 6 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -380.683409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.683409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.720627 (E_RNA) where: Base-Base interactions energy: -266.864 where: short stacking energy: -113.897 Base-Backbone interact. energy: -0.379 local terms energy: -115.477295 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -28.826 Dist. restrs. and SS energy: 2.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -386.970819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.970819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.420583 (E_RNA) where: Base-Base interactions energy: -271.436 where: short stacking energy: -109.342 Base-Backbone interact. energy: -0.312 local terms energy: -119.672794 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -32.333 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -547.430181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.430181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.150350 (E_RNA) where: Base-Base interactions energy: -381.599 where: short stacking energy: -160.991 Base-Backbone interact. energy: -0.064 local terms energy: -172.487978 where: bonds (distance) C4'-P energy: -33.999 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -47.339 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -526.285547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.285547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.005717 (E_RNA) where: Base-Base interactions energy: -387.150 where: short stacking energy: -157.855 Base-Backbone interact. energy: -0.279 local terms energy: -144.576332 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 5.720 (S_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: 340 Temperature: 1.000000 Total energy: -511.519105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.519105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.801427 (E_RNA) where: Base-Base interactions energy: -362.781 where: short stacking energy: -155.409 Base-Backbone interact. energy: 0.475 local terms energy: -155.495912 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -44.057 Dist. restrs. and SS energy: 6.282 (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: 340 Temperature: 1.050000 Total energy: -503.705116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.705116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.446405 (E_RNA) where: Base-Base interactions energy: -360.230 where: short stacking energy: -150.203 Base-Backbone interact. energy: -0.129 local terms energy: -150.087574 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 6.741 (S_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: 340 Temperature: 1.100000 Total energy: -489.768356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.768356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.432907 (E_RNA) where: Base-Base interactions energy: -353.866 where: short stacking energy: -152.274 Base-Backbone interact. energy: -0.111 local terms energy: -143.455537 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -32.663 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 7.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -459.473447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.473447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.222714 (E_RNA) where: Base-Base interactions energy: -323.059 where: short stacking energy: -130.919 Base-Backbone interact. energy: -0.401 local terms energy: -139.763422 where: bonds (distance) C4'-P energy: -29.377 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -33.202 Dist. restrs. and SS energy: 3.749 (S_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: 340 Temperature: 1.200000 Total energy: -452.638003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.638003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.978637 (E_RNA) where: Base-Base interactions energy: -313.076 where: short stacking energy: -136.590 Base-Backbone interact. energy: -0.088 local terms energy: -147.815365 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -32.812 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 8.341 (S_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: 340 Temperature: 1.250000 Total energy: -450.706466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.706466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.697359 (E_RNA) where: Base-Base interactions energy: -325.483 where: short stacking energy: -146.707 Base-Backbone interact. energy: -0.141 local terms energy: -131.073038 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 5.991 (S_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: 340 Temperature: 1.300000 Total energy: -376.996690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.996690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.706927 (E_RNA) where: Base-Base interactions energy: -254.019 where: short stacking energy: -106.349 Base-Backbone interact. energy: 0.264 local terms energy: -125.951405 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 2.710 (S_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: 340 Temperature: 1.350000 Total energy: -361.706680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.706680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.674906 (E_RNA) where: Base-Base interactions energy: -248.989 where: short stacking energy: -93.669 Base-Backbone interact. energy: -0.136 local terms energy: -113.549450 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -22.881 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: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -545.858353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.858353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.022143 (E_RNA) where: Base-Base interactions energy: -380.226 where: short stacking energy: -157.875 Base-Backbone interact. energy: -0.416 local terms energy: -171.380180 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 6.164 (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: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -523.708935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.708935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.307854 (E_RNA) where: Base-Base interactions energy: -381.785 where: short stacking energy: -150.565 Base-Backbone interact. energy: -1.024 local terms energy: -147.498834 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 6.599 (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: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -510.796067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.796067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.261662 (E_RNA) where: Base-Base interactions energy: -363.165 where: short stacking energy: -147.294 Base-Backbone interact. energy: -0.014 local terms energy: -155.081804 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: 7.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -486.970401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.970401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.600001 (E_RNA) where: Base-Base interactions energy: -336.695 where: short stacking energy: -141.275 Base-Backbone interact. energy: -0.840 local terms energy: -155.065132 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 5.630 (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: 341 Temperature: 1.100000 Total energy: -484.652299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.652299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.254697 (E_RNA) where: Base-Base interactions energy: -336.975 where: short stacking energy: -145.444 Base-Backbone interact. energy: -0.435 local terms energy: -151.844642 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -45.211 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -475.431785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.431785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.667868 (E_RNA) where: Base-Base interactions energy: -331.560 where: short stacking energy: -152.334 Base-Backbone interact. energy: -0.915 local terms energy: -149.193181 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -34.166 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -453.716429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.716429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.053558 (E_RNA) where: Base-Base interactions energy: -306.209 where: short stacking energy: -133.037 Base-Backbone interact. energy: -0.240 local terms energy: -153.604616 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 6.337 (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: 341 Temperature: 1.250000 Total energy: -444.147595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.147595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.797279 (E_RNA) where: Base-Base interactions energy: -300.259 where: short stacking energy: -135.015 Base-Backbone interact. energy: -1.112 local terms energy: -150.425759 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -40.226 Dist. restrs. and SS energy: 7.650 (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: 8 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -386.367387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.367387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.509995 (E_RNA) where: Base-Base interactions energy: -273.818 where: short stacking energy: -104.424 Base-Backbone interact. energy: -1.551 local terms energy: -113.140687 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -388.904328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.904328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.359201 (E_RNA) where: Base-Base interactions energy: -263.846 where: short stacking energy: -111.979 Base-Backbone interact. energy: -1.550 local terms energy: -126.962587 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -32.579 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -33.669 Dist. restrs. and SS energy: 3.455 (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: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -552.712028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.712028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.922397 (E_RNA) where: Base-Base interactions energy: -395.905 where: short stacking energy: -153.892 Base-Backbone interact. energy: -0.634 local terms energy: -162.383953 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: 6.210 (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: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -519.266730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.266730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.093734 (E_RNA) where: Base-Base interactions energy: -359.789 where: short stacking energy: -161.671 Base-Backbone interact. energy: -1.603 local terms energy: -163.702190 where: bonds (distance) C4'-P energy: -33.862 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -46.240 Dist. restrs. and SS energy: 5.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -486.536103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.536103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.797449 (E_RNA) where: Base-Base interactions energy: -348.907 where: short stacking energy: -134.635 Base-Backbone interact. energy: -0.995 local terms energy: -141.894945 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 5.261 (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: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -486.491295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.491295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.764786 (E_RNA) where: Base-Base interactions energy: -343.202 where: short stacking energy: -153.373 Base-Backbone interact. energy: -0.045 local terms energy: -150.517736 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 7.273 (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: 10 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -483.354082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.354082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.058636 (E_RNA) where: Base-Base interactions energy: -340.389 where: short stacking energy: -128.112 Base-Backbone interact. energy: -0.017 local terms energy: -146.653231 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: 3.705 (S_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: 342 Temperature: 1.150000 Total energy: -454.269012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.269012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.941201 (E_RNA) where: Base-Base interactions energy: -310.772 where: short stacking energy: -138.563 Base-Backbone interact. energy: 1.145 local terms energy: -152.313966 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 7.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -436.386637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.386637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.849456 (E_RNA) where: Base-Base interactions energy: -307.043 where: short stacking energy: -125.183 Base-Backbone interact. energy: -0.999 local terms energy: -133.806854 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -33.474 Dist. restrs. and SS energy: 5.463 (S_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: 342 Temperature: 1.250000 Total energy: -427.325440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.325440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.158532 (E_RNA) where: Base-Base interactions energy: -308.234 where: short stacking energy: -122.505 Base-Backbone interact. energy: -0.254 local terms energy: -123.670312 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -29.795 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -397.885467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.885467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.279095 (E_RNA) where: Base-Base interactions energy: -279.815 where: short stacking energy: -121.922 Base-Backbone interact. energy: -1.300 local terms energy: -121.164166 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -360.005468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.005468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.257627 (E_RNA) where: Base-Base interactions energy: -249.516 where: short stacking energy: -107.284 Base-Backbone interact. energy: -0.413 local terms energy: -113.329350 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -521.555625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.555625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.644636 (E_RNA) where: Base-Base interactions energy: -374.198 where: short stacking energy: -153.288 Base-Backbone interact. energy: -0.227 local terms energy: -157.219489 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 10.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -523.561507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.561507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.290914 (E_RNA) where: Base-Base interactions energy: -371.564 where: short stacking energy: -163.245 Base-Backbone interact. energy: -1.222 local terms energy: -156.505025 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -20.902 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. 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: -512.723391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.723391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.386945 (E_RNA) where: Base-Base interactions energy: -357.123 where: short stacking energy: -152.568 Base-Backbone interact. energy: -1.510 local terms energy: -160.754246 where: bonds (distance) C4'-P energy: -27.089 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -32.555 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -44.250 Dist. restrs. and SS energy: 6.664 (S_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: 343 Temperature: 1.050000 Total energy: -494.357091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.357091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.818477 (E_RNA) where: Base-Base interactions energy: -344.328 where: short stacking energy: -159.208 Base-Backbone interact. energy: -0.007 local terms energy: -156.483210 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -49.616 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -470.644944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.644944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.098416 (E_RNA) where: Base-Base interactions energy: -327.323 where: short stacking energy: -142.606 Base-Backbone interact. energy: -0.002 local terms energy: -150.773406 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 7.453 (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: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -479.078405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.078405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.006365 (E_RNA) where: Base-Base interactions energy: -343.740 where: short stacking energy: -153.557 Base-Backbone interact. energy: -0.564 local terms energy: -140.702306 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -43.041 Dist. restrs. and SS energy: 5.928 (S_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: 343 Temperature: 1.200000 Total energy: -448.929595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.929595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.890827 (E_RNA) where: Base-Base interactions energy: -332.141 where: short stacking energy: -137.142 Base-Backbone interact. energy: -0.391 local terms energy: -123.358924 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -41.022 Dist. restrs. and SS energy: 6.961 (S_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: 343 Temperature: 1.250000 Total energy: -446.411325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.411325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.816685 (E_RNA) where: Base-Base interactions energy: -314.693 where: short stacking energy: -135.502 Base-Backbone interact. energy: -0.011 local terms energy: -137.113113 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: 5.405 (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: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -400.648564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.648564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.238600 (E_RNA) where: Base-Base interactions energy: -285.307 where: short stacking energy: -111.929 Base-Backbone interact. energy: -1.390 local terms energy: -117.542466 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -28.659 Dist. restrs. and SS energy: 3.590 (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: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -384.970797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.970797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.668067 (E_RNA) where: Base-Base interactions energy: -257.276 where: short stacking energy: -104.466 Base-Backbone interact. energy: 1.173 local terms energy: -131.564533 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -26.678 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: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -530.710640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.710640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.116310 (E_RNA) where: Base-Base interactions energy: -384.543 where: short stacking energy: -159.154 Base-Backbone interact. energy: -0.958 local terms energy: -151.615063 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -49.468 Dist. restrs. and SS energy: 6.406 (S_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: -516.377301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.377301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.444317 (E_RNA) where: Base-Base interactions energy: -380.376 where: short stacking energy: -144.775 Base-Backbone interact. energy: -0.130 local terms energy: -145.937852 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 10.067 (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: 344 Temperature: 1.000000 Total energy: -521.467928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.467928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.836972 (E_RNA) where: Base-Base interactions energy: -366.972 where: short stacking energy: -156.065 Base-Backbone interact. energy: -0.091 local terms energy: -158.774375 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -479.190448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.190448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.031220 (E_RNA) where: Base-Base interactions energy: -337.309 where: short stacking energy: -149.540 Base-Backbone interact. energy: -0.451 local terms energy: -145.271595 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -41.640 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -493.545608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.545608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.055847 (E_RNA) where: Base-Base interactions energy: -348.382 where: short stacking energy: -155.334 Base-Backbone interact. energy: -0.249 local terms energy: -150.424619 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -47.022 Dist. restrs. and SS energy: 5.510 (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: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -477.801842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.801842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.027313 (E_RNA) where: Base-Base interactions energy: -345.433 where: short stacking energy: -147.257 Base-Backbone interact. energy: -0.126 local terms energy: -138.468889 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -41.629 Dist. restrs. and SS energy: 6.225 (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: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -444.403581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.403581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.341234 (E_RNA) where: Base-Base interactions energy: -297.428 where: short stacking energy: -124.047 Base-Backbone interact. energy: -0.127 local terms energy: -152.786728 where: bonds (distance) C4'-P energy: -34.239 bonds (distance) P-C4' energy: -31.550 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 5.938 (S_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: -434.927913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.927913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.100575 (E_RNA) where: Base-Base interactions energy: -311.226 where: short stacking energy: -121.962 Base-Backbone interact. energy: -0.383 local terms energy: -127.492328 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -28.922 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -34.513 Dist. restrs. and SS energy: 4.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -395.871324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.871324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.371746 (E_RNA) where: Base-Base interactions energy: -276.654 where: short stacking energy: -116.430 Base-Backbone interact. energy: 1.433 local terms energy: -123.150324 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -27.774 Dist. restrs. and SS energy: 2.500 (S_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: 344 Temperature: 1.350000 Total energy: -351.187656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.187656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.635937 (E_RNA) where: Base-Base interactions energy: -250.279 where: short stacking energy: -105.673 Base-Backbone interact. energy: -0.198 local terms energy: -105.158999 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -28.979 Dist. restrs. and SS energy: 4.448 (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: 345 Temperature: 0.900000 Total energy: -533.374724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.374724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.930458 (E_RNA) where: Base-Base interactions energy: -368.412 where: short stacking energy: -159.013 Base-Backbone interact. energy: -0.013 local terms energy: -171.506217 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -35.791 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -49.594 Dist. restrs. and SS energy: 6.556 (S_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: 345 Temperature: 0.950000 Total energy: -522.789366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.789366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.799637 (E_RNA) where: Base-Base interactions energy: -361.244 where: short stacking energy: -152.729 Base-Backbone interact. energy: -0.077 local terms energy: -168.478845 where: bonds (distance) C4'-P energy: -30.325 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 7.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -509.939987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.939987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.137352 (E_RNA) where: Base-Base interactions energy: -372.676 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.115 local terms energy: -144.346019 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -40.203 Dist. restrs. and SS energy: 7.197 (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: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -506.668663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.668663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.931658 (E_RNA) where: Base-Base interactions energy: -356.878 where: short stacking energy: -153.027 Base-Backbone interact. energy: 0.154 local terms energy: -155.208466 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -43.589 Dist. restrs. and SS energy: 5.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -498.620145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.620145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.090194 (E_RNA) where: Base-Base interactions energy: -354.025 where: short stacking energy: -149.590 Base-Backbone interact. energy: -0.086 local terms energy: -149.979746 where: bonds (distance) C4'-P energy: -29.730 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -47.679 Dist. restrs. and SS energy: 5.470 (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: 1 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -490.856827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.856827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.711580 (E_RNA) where: Base-Base interactions energy: -337.091 where: short stacking energy: -147.100 Base-Backbone interact. energy: -0.658 local terms energy: -156.962685 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -34.799 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 3.855 (S_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: 345 Temperature: 1.200000 Total energy: -431.976297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.976297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.138886 (E_RNA) where: Base-Base interactions energy: -305.752 where: short stacking energy: -117.926 Base-Backbone interact. energy: -0.154 local terms energy: -131.232554 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 5.163 (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: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -419.118302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.118302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.721027 (E_RNA) where: Base-Base interactions energy: -307.517 where: short stacking energy: -116.671 Base-Backbone interact. energy: -0.521 local terms energy: -115.683592 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 4.603 (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: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -401.266103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.266103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.572395 (E_RNA) where: Base-Base interactions energy: -270.212 where: short stacking energy: -112.206 Base-Backbone interact. energy: -0.564 local terms energy: -131.796187 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 1.306 (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: 8 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -341.995313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.995313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.947901 (E_RNA) where: Base-Base interactions energy: -242.935 where: short stacking energy: -96.677 Base-Backbone interact. energy: -0.024 local terms energy: -103.989338 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -20.442 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -535.524742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.524742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.965316 (E_RNA) where: Base-Base interactions energy: -382.541 where: short stacking energy: -164.913 Base-Backbone interact. energy: -1.348 local terms energy: -158.076961 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 6.441 (S_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: 346 Temperature: 0.950000 Total energy: -533.355701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.355701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.599194 (E_RNA) where: Base-Base interactions energy: -372.339 where: short stacking energy: -163.698 Base-Backbone interact. energy: -0.097 local terms energy: -168.162583 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 7.243 (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: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -516.817311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.817311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.844045 (E_RNA) where: Base-Base interactions energy: -373.174 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.654 local terms energy: -150.016081 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -44.071 Dist. restrs. and SS energy: 7.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -498.295188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.295188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.669198 (E_RNA) where: Base-Base interactions energy: -357.202 where: short stacking energy: -147.820 Base-Backbone interact. energy: 0.003 local terms energy: -145.470387 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 4.374 (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: 346 Temperature: 1.100000 Total energy: -476.263575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.263575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.750672 (E_RNA) where: Base-Base interactions energy: -339.564 where: short stacking energy: -132.895 Base-Backbone interact. energy: -1.863 local terms energy: -142.324332 where: bonds (distance) C4'-P energy: -15.338 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -42.511 Dist. restrs. and SS energy: 7.487 (S_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: 346 Temperature: 1.150000 Total energy: -446.462683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.462683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.002938 (E_RNA) where: Base-Base interactions energy: -306.331 where: short stacking energy: -136.864 Base-Backbone interact. energy: 0.082 local terms energy: -144.753440 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: -40.091 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -433.584353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.584353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.638523 (E_RNA) where: Base-Base interactions energy: -295.743 where: short stacking energy: -119.597 Base-Backbone interact. energy: -0.519 local terms energy: -140.376405 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -419.078871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.078871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.113808 (E_RNA) where: Base-Base interactions energy: -293.739 where: short stacking energy: -123.537 Base-Backbone interact. energy: -0.578 local terms energy: -128.797002 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -402.052731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.052731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.278927 (E_RNA) where: Base-Base interactions energy: -284.564 where: short stacking energy: -127.553 Base-Backbone interact. energy: -0.052 local terms energy: -118.662877 where: bonds (distance) C4'-P energy: -20.195 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 1.226 (S_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: 346 Temperature: 1.350000 Total energy: -368.698965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.698965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.731740 (E_RNA) where: Base-Base interactions energy: -257.791 where: short stacking energy: -108.780 Base-Backbone interact. energy: -0.225 local terms energy: -112.715778 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -24.434 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -541.095027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.095027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.787147 (E_RNA) where: Base-Base interactions energy: -387.935 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.532 local terms energy: -159.320242 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -34.281 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -46.307 Dist. restrs. and SS energy: 6.692 (S_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: 347 Temperature: 0.950000 Total energy: -522.335103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.335103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.386793 (E_RNA) where: Base-Base interactions energy: -383.020 where: short stacking energy: -162.038 Base-Backbone interact. energy: -0.040 local terms energy: -146.326669 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -43.277 Dist. restrs. and SS energy: 7.052 (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: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -520.314105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.314105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.398733 (E_RNA) where: Base-Base interactions energy: -358.719 where: short stacking energy: -141.916 Base-Backbone interact. energy: -1.161 local terms energy: -166.519196 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 6.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -495.266247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.266247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.387578 (E_RNA) where: Base-Base interactions energy: -352.424 where: short stacking energy: -156.718 Base-Backbone interact. energy: -0.396 local terms energy: -150.568012 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -31.964 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -46.094 Dist. restrs. and SS energy: 8.121 (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: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -491.409213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.409213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.515729 (E_RNA) where: Base-Base interactions energy: -338.223 where: short stacking energy: -147.919 Base-Backbone interact. energy: -0.011 local terms energy: -158.281729 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -465.019275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.019275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.884935 (E_RNA) where: Base-Base interactions energy: -330.608 where: short stacking energy: -142.486 Base-Backbone interact. energy: -0.012 local terms energy: -141.265176 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 6.866 (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: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -438.798163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.798163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.527516 (E_RNA) where: Base-Base interactions energy: -306.289 where: short stacking energy: -121.877 Base-Backbone interact. energy: -1.096 local terms energy: -137.141628 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 5.729 (S_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: 347 Temperature: 1.250000 Total energy: -365.053154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.053154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.030208 (E_RNA) where: Base-Base interactions energy: -257.994 where: short stacking energy: -98.118 Base-Backbone interact. energy: -0.395 local terms energy: -109.641408 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -17.749 Dist. restrs. and SS energy: 2.977 (S_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: 347 Temperature: 1.300000 Total energy: -426.587446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.587446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.868608 (E_RNA) where: Base-Base interactions energy: -291.322 where: short stacking energy: -125.378 Base-Backbone interact. energy: -0.127 local terms energy: -138.418840 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 3.281 (S_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: 347 Temperature: 1.350000 Total energy: -350.320046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.320046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.465545 (E_RNA) where: Base-Base interactions energy: -239.010 where: short stacking energy: -97.755 Base-Backbone interact. energy: 1.177 local terms energy: -118.631824 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -18.434 Dist. restrs. and SS energy: 6.145 (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: 348 Temperature: 0.900000 Total energy: -532.191928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.191928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.791583 (E_RNA) where: Base-Base interactions energy: -370.601 where: short stacking energy: -168.075 Base-Backbone interact. energy: -0.963 local terms energy: -167.227216 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 6.600 (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: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -533.234521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.234521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.580034 (E_RNA) where: Base-Base interactions energy: -365.494 where: short stacking energy: -167.138 Base-Backbone interact. energy: -0.170 local terms energy: -171.916147 where: bonds (distance) C4'-P energy: -34.617 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 4.346 (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: 2 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -505.525046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.525046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.458705 (E_RNA) where: Base-Base interactions energy: -355.586 where: short stacking energy: -153.360 Base-Backbone interact. energy: -0.249 local terms energy: -157.623932 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 7.934 (S_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: 348 Temperature: 1.050000 Total energy: -479.716785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.716785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.945011 (E_RNA) where: Base-Base interactions energy: -329.530 where: short stacking energy: -143.303 Base-Backbone interact. energy: -1.398 local terms energy: -156.016480 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -36.458 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -43.980 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -463.554128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.554128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.880716 (E_RNA) where: Base-Base interactions energy: -335.853 where: short stacking energy: -144.988 Base-Backbone interact. energy: -0.862 local terms energy: -134.165315 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 7.327 (S_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: 348 Temperature: 1.150000 Total energy: -470.811963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.811963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.329590 (E_RNA) where: Base-Base interactions energy: -334.594 where: short stacking energy: -147.028 Base-Backbone interact. energy: -0.054 local terms energy: -141.681599 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 5.518 (S_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: 348 Temperature: 1.200000 Total energy: -420.161919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.161919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.505368 (E_RNA) where: Base-Base interactions energy: -294.745 where: short stacking energy: -107.295 Base-Backbone interact. energy: -0.946 local terms energy: -129.814486 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -29.311 Dist. restrs. and SS energy: 5.343 (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: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -377.339096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.339096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.615644 (E_RNA) where: Base-Base interactions energy: -252.320 where: short stacking energy: -98.308 Base-Backbone interact. energy: -0.780 local terms energy: -125.515435 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -20.076 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -372.306115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.306115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.447653 (E_RNA) where: Base-Base interactions energy: -261.445 where: short stacking energy: -121.095 Base-Backbone interact. energy: -0.950 local terms energy: -113.052847 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -31.585 Dist. restrs. and SS energy: 3.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -411.235406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.235406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.344524 (E_RNA) where: Base-Base interactions energy: -289.069 where: short stacking energy: -117.973 Base-Backbone interact. energy: -1.363 local terms energy: -125.912229 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -513.568332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.568332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.857364 (E_RNA) where: Base-Base interactions energy: -344.914 where: short stacking energy: -152.686 Base-Backbone interact. energy: -0.589 local terms energy: -174.354304 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -37.991 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -48.659 Dist. restrs. and SS energy: 6.289 (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: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -538.985878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.985878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.242693 (E_RNA) where: Base-Base interactions energy: -383.296 where: short stacking energy: -160.632 Base-Backbone interact. energy: -0.135 local terms energy: -160.812305 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -36.142 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -48.093 Dist. restrs. and SS energy: 5.257 (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: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -515.463278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.463278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.832585 (E_RNA) where: Base-Base interactions energy: -367.929 where: short stacking energy: -150.840 Base-Backbone interact. energy: -0.148 local terms energy: -154.755322 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -49.108 Dist. restrs. and SS energy: 7.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -485.079511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.079511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.473263 (E_RNA) where: Base-Base interactions energy: -342.715 where: short stacking energy: -148.032 Base-Backbone interact. energy: -0.125 local terms energy: -148.633053 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -42.759 Dist. restrs. and SS energy: 6.394 (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: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -451.974353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.974353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.685225 (E_RNA) where: Base-Base interactions energy: -313.375 where: short stacking energy: -136.358 Base-Backbone interact. energy: -0.385 local terms energy: -139.924793 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 1.711 (S_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: 349 Temperature: 1.150000 Total energy: -467.302544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.302544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.094794 (E_RNA) where: Base-Base interactions energy: -329.206 where: short stacking energy: -159.978 Base-Backbone interact. energy: 0.151 local terms energy: -144.040648 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -24.178 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 5.792 (S_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: 349 Temperature: 1.200000 Total energy: -440.442162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.442162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.637786 (E_RNA) where: Base-Base interactions energy: -303.104 where: short stacking energy: -121.830 Base-Backbone interact. energy: -0.643 local terms energy: -140.891134 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -384.300837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.300837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.070279 (E_RNA) where: Base-Base interactions energy: -249.149 where: short stacking energy: -100.688 Base-Backbone interact. energy: -0.471 local terms energy: -136.449449 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -387.032854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.032854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.491087 (E_RNA) where: Base-Base interactions energy: -269.251 where: short stacking energy: -112.373 Base-Backbone interact. energy: -0.171 local terms energy: -120.068503 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -30.071 Dist. restrs. and SS energy: 2.458 (S_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: 349 Temperature: 1.350000 Total energy: -384.993703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.993703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.442659 (E_RNA) where: Base-Base interactions energy: -262.688 where: short stacking energy: -108.022 Base-Backbone interact. energy: -0.984 local terms energy: -123.770737 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 2.449 (S_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: -540.756227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.756227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.964077 (E_RNA) where: Base-Base interactions energy: -388.725 where: short stacking energy: -163.973 Base-Backbone interact. energy: 0.464 local terms energy: -157.703490 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 5.208 (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: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -509.212696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.212696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.810086 (E_RNA) where: Base-Base interactions energy: -358.680 where: short stacking energy: -164.007 Base-Backbone interact. energy: -0.107 local terms energy: -156.023491 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -513.710807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.710807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.254527 (E_RNA) where: Base-Base interactions energy: -367.227 where: short stacking energy: -146.791 Base-Backbone interact. energy: -0.171 local terms energy: -151.856219 where: bonds (distance) C4'-P energy: -33.376 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -41.466 Dist. restrs. and SS energy: 5.544 (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: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -489.782708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.782708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.118119 (E_RNA) where: Base-Base interactions energy: -344.154 where: short stacking energy: -148.705 Base-Backbone interact. energy: -0.090 local terms energy: -151.874138 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -43.169 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -471.425133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.425133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.756308 (E_RNA) where: Base-Base interactions energy: -332.918 where: short stacking energy: -145.111 Base-Backbone interact. energy: 0.019 local terms energy: -144.856774 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 6.331 (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: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -481.414559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.414559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.314309 (E_RNA) where: Base-Base interactions energy: -337.659 where: short stacking energy: -125.801 Base-Backbone interact. energy: -0.645 local terms energy: -147.010876 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -44.036 Dist. restrs. and SS energy: 3.900 (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: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -431.359628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.359628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.582073 (E_RNA) where: Base-Base interactions energy: -305.765 where: short stacking energy: -136.009 Base-Backbone interact. energy: 0.752 local terms energy: -134.568454 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 8.222 (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: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -408.164946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.164946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.675101 (E_RNA) where: Base-Base interactions energy: -292.163 where: short stacking energy: -128.339 Base-Backbone interact. energy: -0.283 local terms energy: -118.228390 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 2.510 (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: 350 Temperature: 1.300000 Total energy: -376.790268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.790268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.182696 (E_RNA) where: Base-Base interactions energy: -257.441 where: short stacking energy: -103.049 Base-Backbone interact. energy: 1.140 local terms energy: -128.881767 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -29.544 Dist. restrs. and SS energy: 8.392 (S_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: 350 Temperature: 1.350000 Total energy: -397.565865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.565865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.800674 (E_RNA) where: Base-Base interactions energy: -286.432 where: short stacking energy: -122.519 Base-Backbone interact. energy: -0.180 local terms energy: -113.189491 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 2.235 (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: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -541.523462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.523462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.572565 (E_RNA) where: Base-Base interactions energy: -382.686 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.952 local terms energy: -162.935019 where: bonds (distance) C4'-P energy: -32.132 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 5.049 (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: 7 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -528.731116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.731116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.778174 (E_RNA) where: Base-Base interactions energy: -366.956 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.036 local terms energy: -165.785853 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -36.628 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -499.876698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.876698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.722136 (E_RNA) where: Base-Base interactions energy: -352.462 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.018 local terms energy: -155.243065 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: 7.845 (S_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: -473.009325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.009325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.589357 (E_RNA) where: Base-Base interactions energy: -329.201 where: short stacking energy: -137.437 Base-Backbone interact. energy: -1.469 local terms energy: -146.919321 where: bonds (distance) C4'-P energy: -32.500 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -39.184 Dist. restrs. and SS energy: 4.580 (S_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: 351 Temperature: 1.100000 Total energy: -489.985091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.985091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.678416 (E_RNA) where: Base-Base interactions energy: -348.357 where: short stacking energy: -157.300 Base-Backbone interact. energy: -0.114 local terms energy: -146.207376 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 4.693 (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: 1 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -473.322685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.322685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.191992 (E_RNA) where: Base-Base interactions energy: -339.949 where: short stacking energy: -149.974 Base-Backbone interact. energy: -0.525 local terms energy: -141.718005 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -46.310 Dist. restrs. and SS energy: 8.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -452.938994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.938994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.070750 (E_RNA) where: Base-Base interactions energy: -312.938 where: short stacking energy: -138.407 Base-Backbone interact. energy: -0.737 local terms energy: -141.395659 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -425.458171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.458171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.322725 (E_RNA) where: Base-Base interactions energy: -299.867 where: short stacking energy: -119.759 Base-Backbone interact. energy: -0.078 local terms energy: -133.376944 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 7.865 (S_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: 351 Temperature: 1.300000 Total energy: -400.598153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.598153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.133480 (E_RNA) where: Base-Base interactions energy: -300.559 where: short stacking energy: -125.769 Base-Backbone interact. energy: -0.177 local terms energy: -101.397693 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 1.535 (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: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -367.594930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.594930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.759810 (E_RNA) where: Base-Base interactions energy: -261.047 where: short stacking energy: -94.604 Base-Backbone interact. energy: -1.280 local terms energy: -106.432785 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -22.187 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -24.660 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -542.640211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.640211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.627980 (E_RNA) where: Base-Base interactions energy: -400.686 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.279 local terms energy: -147.662990 where: bonds (distance) C4'-P energy: -30.664 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -46.058 Dist. restrs. and SS energy: 5.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -524.494877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.494877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.428424 (E_RNA) where: Base-Base interactions energy: -371.850 where: short stacking energy: -157.801 Base-Backbone interact. energy: -0.374 local terms energy: -158.204808 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -509.968188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.968188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.470038 (E_RNA) where: Base-Base interactions energy: -361.028 where: short stacking energy: -158.447 Base-Backbone interact. energy: -0.764 local terms energy: -155.678949 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -41.352 Dist. restrs. and SS energy: 7.502 (S_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: -489.142139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.142139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.156128 (E_RNA) where: Base-Base interactions energy: -346.142 where: short stacking energy: -148.573 Base-Backbone interact. energy: -0.135 local terms energy: -147.879005 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -485.340784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.340784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.373473 (E_RNA) where: Base-Base interactions energy: -352.996 where: short stacking energy: -148.096 Base-Backbone interact. energy: -0.291 local terms energy: -138.087005 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -42.991 Dist. restrs. and SS energy: 6.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -474.053453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.053453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.489103 (E_RNA) where: Base-Base interactions energy: -336.861 where: short stacking energy: -150.247 Base-Backbone interact. energy: -0.296 local terms energy: -142.332000 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 5.436 (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: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -407.809188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.809188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.359656 (E_RNA) where: Base-Base interactions energy: -273.316 where: short stacking energy: -102.939 Base-Backbone interact. energy: -1.799 local terms energy: -135.244117 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -27.487 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -437.567503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.567503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.695163 (E_RNA) where: Base-Base interactions energy: -316.215 where: short stacking energy: -140.581 Base-Backbone interact. energy: -1.176 local terms energy: -125.304224 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -43.098 Dist. restrs. and SS energy: 5.128 (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: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -412.282540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.282540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.907736 (E_RNA) where: Base-Base interactions energy: -279.927 where: short stacking energy: -125.576 Base-Backbone interact. energy: -0.131 local terms energy: -133.850296 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -31.971 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -362.922162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.922162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.323012 (E_RNA) where: Base-Base interactions energy: -253.334 where: short stacking energy: -105.813 Base-Backbone interact. energy: -0.332 local terms energy: -111.657220 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -31.477 Dist. restrs. and SS energy: 2.401 (S_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: -540.538848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.538848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.040305 (E_RNA) where: Base-Base interactions energy: -391.375 where: short stacking energy: -151.345 Base-Backbone interact. energy: -0.625 local terms energy: -155.039836 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.976 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -47.965 Dist. restrs. and SS energy: 6.501 (S_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: 353 Temperature: 0.950000 Total energy: -513.028864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.028864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.168502 (E_RNA) where: Base-Base interactions energy: -368.911 where: short stacking energy: -155.890 Base-Backbone interact. energy: 1.480 local terms energy: -151.736835 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -44.474 Dist. restrs. and SS energy: 6.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -526.218220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.218220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.350475 (E_RNA) where: Base-Base interactions energy: -376.930 where: short stacking energy: -154.710 Base-Backbone interact. energy: -0.432 local terms energy: -152.988198 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -43.369 Dist. restrs. and SS energy: 4.132 (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: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -484.442729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.442729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.825848 (E_RNA) where: Base-Base interactions energy: -342.977 where: short stacking energy: -144.896 Base-Backbone interact. energy: -0.169 local terms energy: -151.680606 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 10.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -464.470316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.470316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.858443 (E_RNA) where: Base-Base interactions energy: -333.369 where: short stacking energy: -139.802 Base-Backbone interact. energy: -0.239 local terms energy: -140.249699 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 9.388 (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: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -419.199355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.199355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.401309 (E_RNA) where: Base-Base interactions energy: -280.759 where: short stacking energy: -126.024 Base-Backbone interact. energy: -0.739 local terms energy: -138.903573 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 1.202 (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: 353 Temperature: 1.200000 Total energy: -444.726979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.726979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.063044 (E_RNA) where: Base-Base interactions energy: -331.962 where: short stacking energy: -149.662 Base-Backbone interact. energy: 0.823 local terms energy: -122.924031 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 9.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -416.308099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.308099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.771892 (E_RNA) where: Base-Base interactions energy: -285.535 where: short stacking energy: -127.319 Base-Backbone interact. energy: -0.057 local terms energy: -132.180482 where: bonds (distance) C4'-P energy: -31.050 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -447.750460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.750460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.258896 (E_RNA) where: Base-Base interactions energy: -315.921 where: short stacking energy: -127.576 Base-Backbone interact. energy: -0.084 local terms energy: -136.254123 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -31.855 Dist. restrs. and SS energy: 4.508 (S_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: 353 Temperature: 1.350000 Total energy: -370.087351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.087351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.980054 (E_RNA) where: Base-Base interactions energy: -261.676 where: short stacking energy: -109.251 Base-Backbone interact. energy: 0.156 local terms energy: -112.459939 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -29.460 Dist. restrs. and SS energy: 3.893 (S_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: 354 Temperature: 0.900000 Total energy: -541.604685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.604685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.884849 (E_RNA) where: Base-Base interactions energy: -379.207 where: short stacking energy: -154.341 Base-Backbone interact. energy: -0.753 local terms energy: -167.924617 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -33.076 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 6.280 (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: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -522.040746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.040746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.630458 (E_RNA) where: Base-Base interactions energy: -374.607 where: short stacking energy: -157.692 Base-Backbone interact. energy: -0.261 local terms energy: -153.762326 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 6.590 (S_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: 354 Temperature: 1.000000 Total energy: -528.954493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.954493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.551033 (E_RNA) where: Base-Base interactions energy: -367.968 where: short stacking energy: -161.171 Base-Backbone interact. energy: -0.418 local terms energy: -166.164877 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -32.386 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -488.294778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.294778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.445240 (E_RNA) where: Base-Base interactions energy: -334.270 where: short stacking energy: -141.613 Base-Backbone interact. energy: -0.650 local terms energy: -156.525226 where: bonds (distance) C4'-P energy: -29.808 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -43.286 Dist. restrs. and SS energy: 3.150 (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: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -445.294574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.294574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.820477 (E_RNA) where: Base-Base interactions energy: -313.941 where: short stacking energy: -133.151 Base-Backbone interact. energy: -0.006 local terms energy: -133.873256 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -448.318645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.318645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.536951 (E_RNA) where: Base-Base interactions energy: -327.970 where: short stacking energy: -134.033 Base-Backbone interact. energy: -1.389 local terms energy: -127.178628 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -35.638 Dist. restrs. and SS energy: 8.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -460.813004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.813004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.183440 (E_RNA) where: Base-Base interactions energy: -327.784 where: short stacking energy: -137.593 Base-Backbone interact. energy: -0.219 local terms energy: -140.180501 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -30.933 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 7.370 (S_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: 354 Temperature: 1.250000 Total energy: -413.822405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.822405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.970160 (E_RNA) where: Base-Base interactions energy: -292.010 where: short stacking energy: -125.529 Base-Backbone interact. energy: -0.265 local terms energy: -123.694894 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -35.711 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -30.912 Dist. restrs. and SS energy: 2.148 (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: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -391.058172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.058172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.812024 (E_RNA) where: Base-Base interactions energy: -263.768 where: short stacking energy: -111.716 Base-Backbone interact. energy: -0.405 local terms energy: -129.639619 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -27.720 Dist. restrs. and SS energy: 2.754 (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: 9 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -395.981122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.981122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.231402 (E_RNA) where: Base-Base interactions energy: -273.943 where: short stacking energy: -102.396 Base-Backbone interact. energy: -0.058 local terms energy: -128.230157 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -29.108 Dist. restrs. and SS energy: 6.250 (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: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -551.034245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.034245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.324969 (E_RNA) where: Base-Base interactions energy: -380.308 where: short stacking energy: -163.495 Base-Backbone interact. energy: 0.217 local terms energy: -175.233476 where: bonds (distance) C4'-P energy: -33.657 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -37.865 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -529.991587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.991587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.763467 (E_RNA) where: Base-Base interactions energy: -369.138 where: short stacking energy: -160.453 Base-Backbone interact. energy: -1.575 local terms energy: -165.050388 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 5.772 (S_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: 355 Temperature: 1.000000 Total energy: -524.888551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.888551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.465562 (E_RNA) where: Base-Base interactions energy: -375.197 where: short stacking energy: -152.230 Base-Backbone interact. energy: -0.185 local terms energy: -157.083328 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -43.168 Dist. restrs. and SS energy: 7.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -500.984088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.984088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.775826 (E_RNA) where: Base-Base interactions energy: -360.359 where: short stacking energy: -144.720 Base-Backbone interact. energy: -0.351 local terms energy: -142.065866 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 1.792 (S_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: 355 Temperature: 1.100000 Total energy: -482.866289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.866289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.139714 (E_RNA) where: Base-Base interactions energy: -348.670 where: short stacking energy: -131.898 Base-Backbone interact. energy: -0.636 local terms energy: -138.833106 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -32.538 Dist. restrs. and SS energy: 5.273 (S_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: 355 Temperature: 1.150000 Total energy: -487.124135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.124135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.506774 (E_RNA) where: Base-Base interactions energy: -347.706 where: short stacking energy: -156.721 Base-Backbone interact. energy: -1.765 local terms energy: -146.035869 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -48.312 Dist. restrs. and SS energy: 8.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -446.801815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.801815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.910437 (E_RNA) where: Base-Base interactions energy: -310.982 where: short stacking energy: -126.344 Base-Backbone interact. energy: -0.073 local terms energy: -142.855780 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -42.338 Dist. restrs. and SS energy: 7.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -426.826279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.826279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.422294 (E_RNA) where: Base-Base interactions energy: -292.967 where: short stacking energy: -125.333 Base-Backbone interact. energy: -1.040 local terms energy: -135.415467 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 2.596 (S_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: 355 Temperature: 1.300000 Total energy: -393.132571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.132571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.449482 (E_RNA) where: Base-Base interactions energy: -264.232 where: short stacking energy: -113.337 Base-Backbone interact. energy: -0.296 local terms energy: -130.920851 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 2.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -371.503792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.503792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.168619 (E_RNA) where: Base-Base interactions energy: -254.810 where: short stacking energy: -107.111 Base-Backbone interact. energy: -0.093 local terms energy: -118.264907 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 1.665 (S_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: 356 Temperature: 0.900000 Total energy: -544.310345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.310345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.619889 (E_RNA) where: Base-Base interactions energy: -388.602 where: short stacking energy: -159.364 Base-Backbone interact. energy: -0.139 local terms energy: -160.878529 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -34.738 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -50.244 Dist. restrs. and SS energy: 5.310 (S_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: 356 Temperature: 0.950000 Total energy: -524.799193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.799193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.535706 (E_RNA) where: Base-Base interactions energy: -361.901 where: short stacking energy: -161.434 Base-Backbone interact. energy: -0.585 local terms energy: -170.049569 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 7.737 (S_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: 356 Temperature: 1.000000 Total energy: -503.731125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.731125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.806628 (E_RNA) where: Base-Base interactions energy: -344.293 where: short stacking energy: -140.215 Base-Backbone interact. energy: -0.346 local terms energy: -160.167805 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -34.920 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -43.355 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -508.468348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.468348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.537937 (E_RNA) where: Base-Base interactions energy: -356.471 where: short stacking energy: -145.969 Base-Backbone interact. energy: -0.037 local terms energy: -158.029954 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -33.503 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: 6.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -483.142032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.142032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.060673 (E_RNA) where: Base-Base interactions energy: -335.949 where: short stacking energy: -146.065 Base-Backbone interact. energy: -0.072 local terms energy: -154.040525 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 6.919 (S_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: 356 Temperature: 1.150000 Total energy: -456.319841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.319841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.265571 (E_RNA) where: Base-Base interactions energy: -325.357 where: short stacking energy: -138.958 Base-Backbone interact. energy: -0.089 local terms energy: -136.819586 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 5.946 (S_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: 356 Temperature: 1.200000 Total energy: -434.443257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.443257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.048733 (E_RNA) where: Base-Base interactions energy: -287.135 where: short stacking energy: -130.619 Base-Backbone interact. energy: -0.023 local terms energy: -149.890830 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -430.454304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.454304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.584375 (E_RNA) where: Base-Base interactions energy: -309.869 where: short stacking energy: -116.855 Base-Backbone interact. energy: -0.996 local terms energy: -120.719180 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -30.004 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -374.635793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.635793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.037523 (E_RNA) where: Base-Base interactions energy: -266.006 where: short stacking energy: -113.945 Base-Backbone interact. energy: -0.414 local terms energy: -109.617921 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -26.679 Dist. restrs. and SS energy: 1.402 (S_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: 356 Temperature: 1.350000 Total energy: -358.016433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.016433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.857749 (E_RNA) where: Base-Base interactions energy: -243.337 where: short stacking energy: -97.056 Base-Backbone interact. energy: -0.852 local terms energy: -116.668408 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -22.045 tors. eta vs tors. theta energy: -19.044 Dist. restrs. and SS energy: 2.841 (S_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: 357 Temperature: 0.900000 Total energy: -542.624854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.624854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.006762 (E_RNA) where: Base-Base interactions energy: -377.440 where: short stacking energy: -152.962 Base-Backbone interact. energy: -0.240 local terms energy: -172.326526 where: bonds (distance) C4'-P energy: -34.714 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 7.382 (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: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -518.052763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.052763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.597259 (E_RNA) where: Base-Base interactions energy: -372.234 where: short stacking energy: -153.787 Base-Backbone interact. energy: -0.106 local terms energy: -152.256804 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 6.544 (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: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -511.575035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.575035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.864583 (E_RNA) where: Base-Base interactions energy: -346.382 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.658 local terms energy: -170.825074 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -28.753 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -529.763004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.763004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.698505 (E_RNA) where: Base-Base interactions energy: -378.288 where: short stacking energy: -156.850 Base-Backbone interact. energy: -0.564 local terms energy: -154.846973 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: 3.936 (S_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: 357 Temperature: 1.100000 Total energy: -499.329791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.329791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.189613 (E_RNA) where: Base-Base interactions energy: -356.868 where: short stacking energy: -149.345 Base-Backbone interact. energy: 0.347 local terms energy: -148.668524 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -32.443 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -433.836022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.836022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.488609 (E_RNA) where: Base-Base interactions energy: -304.077 where: short stacking energy: -130.327 Base-Backbone interact. energy: -0.388 local terms energy: -132.023167 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -442.925666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.925666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.813908 (E_RNA) where: Base-Base interactions energy: -312.942 where: short stacking energy: -131.780 Base-Backbone interact. energy: -0.407 local terms energy: -135.465052 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -395.118045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.118045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.996185 (E_RNA) where: Base-Base interactions energy: -277.969 where: short stacking energy: -110.473 Base-Backbone interact. energy: -0.191 local terms energy: -118.836026 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 1.878 (S_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: 357 Temperature: 1.300000 Total energy: -374.708457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.708457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.301797 (E_RNA) where: Base-Base interactions energy: -262.105 where: short stacking energy: -117.554 Base-Backbone interact. energy: -1.544 local terms energy: -113.652856 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -16.390 tors. eta vs tors. theta energy: -29.622 Dist. restrs. and SS energy: 2.593 (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: 8 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -327.324410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.324410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.029723 (E_RNA) where: Base-Base interactions energy: -242.736 where: short stacking energy: -100.627 Base-Backbone interact. energy: 0.086 local terms energy: -88.379366 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -2.295 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -553.042065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.042065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.487874 (E_RNA) where: Base-Base interactions energy: -378.641 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.348 local terms energy: -178.499009 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 4.446 (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: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -525.481336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.481336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.458556 (E_RNA) where: Base-Base interactions energy: -373.045 where: short stacking energy: -156.681 Base-Backbone interact. energy: -0.028 local terms energy: -157.385814 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -46.814 Dist. restrs. and SS energy: 4.977 (S_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: 358 Temperature: 1.000000 Total energy: -520.204153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.204153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.156951 (E_RNA) where: Base-Base interactions energy: -361.020 where: short stacking energy: -156.562 Base-Backbone interact. energy: 0.510 local terms energy: -166.646248 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -48.902 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -501.046609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.046609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.916675 (E_RNA) where: Base-Base interactions energy: -371.577 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.068 local terms energy: -136.272190 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 6.870 (S_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: 358 Temperature: 1.100000 Total energy: -499.443168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.443168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.309514 (E_RNA) where: Base-Base interactions energy: -354.006 where: short stacking energy: -147.547 Base-Backbone interact. energy: -0.765 local terms energy: -150.537611 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -30.928 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 5.866 (S_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: 358 Temperature: 1.150000 Total energy: -431.921166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.921166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.184305 (E_RNA) where: Base-Base interactions energy: -289.379 where: short stacking energy: -122.646 Base-Backbone interact. energy: -0.163 local terms energy: -144.641879 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: 2.263 (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: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -403.221097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.221097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.655848 (E_RNA) where: Base-Base interactions energy: -285.244 where: short stacking energy: -129.653 Base-Backbone interact. energy: 0.721 local terms energy: -121.133530 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 2.435 (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: 10 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -449.239369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.239369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.682050 (E_RNA) where: Base-Base interactions energy: -323.678 where: short stacking energy: -128.501 Base-Backbone interact. energy: -0.189 local terms energy: -130.815688 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 5.443 (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: 8 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -363.594888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.594888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.068792 (E_RNA) where: Base-Base interactions energy: -261.173 where: short stacking energy: -102.701 Base-Backbone interact. energy: -0.148 local terms energy: -103.747967 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -25.682 Dist. restrs. and SS energy: 1.474 (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: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -368.741447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.741447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.345441 (E_RNA) where: Base-Base interactions energy: -256.695 where: short stacking energy: -106.018 Base-Backbone interact. energy: -0.126 local terms energy: -113.524036 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 1.604 (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: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -543.425488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.425488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.821334 (E_RNA) where: Base-Base interactions energy: -382.481 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.046 local terms energy: -167.294786 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -35.746 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -51.786 Dist. restrs. and SS energy: 6.396 (S_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: 359 Temperature: 0.950000 Total energy: -536.708039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.708039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.828805 (E_RNA) where: Base-Base interactions energy: -371.065 where: short stacking energy: -158.292 Base-Backbone interact. energy: -0.342 local terms energy: -170.421012 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -50.951 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -500.320045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.320045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.204642 (E_RNA) where: Base-Base interactions energy: -346.596 where: short stacking energy: -152.166 Base-Backbone interact. energy: -0.480 local terms energy: -159.128880 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 5.885 (S_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: 359 Temperature: 1.050000 Total energy: -472.072251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.072251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.496424 (E_RNA) where: Base-Base interactions energy: -328.170 where: short stacking energy: -131.996 Base-Backbone interact. energy: -0.170 local terms energy: -147.156222 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -41.283 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -488.136357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.136357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.193550 (E_RNA) where: Base-Base interactions energy: -345.833 where: short stacking energy: -148.263 Base-Backbone interact. energy: -0.010 local terms energy: -149.350385 where: bonds (distance) C4'-P energy: -28.261 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -440.072277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.072277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.345097 (E_RNA) where: Base-Base interactions energy: -307.450 where: short stacking energy: -132.168 Base-Backbone interact. energy: -0.668 local terms energy: -135.227326 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 3.273 (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: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -447.163379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.163379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.933787 (E_RNA) where: Base-Base interactions energy: -306.397 where: short stacking energy: -125.877 Base-Backbone interact. energy: -0.452 local terms energy: -146.085243 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -39.347 Dist. restrs. and SS energy: 5.770 (S_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: 359 Temperature: 1.250000 Total energy: -437.777785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.777785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.282089 (E_RNA) where: Base-Base interactions energy: -304.900 where: short stacking energy: -124.920 Base-Backbone interact. energy: 0.065 local terms energy: -143.446783 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 10.504 (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: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -363.784317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.784317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.014330 (E_RNA) where: Base-Base interactions energy: -259.021 where: short stacking energy: -111.027 Base-Backbone interact. energy: -0.116 local terms energy: -108.877250 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 4.230 (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: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -359.513897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.513897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.664540 (E_RNA) where: Base-Base interactions energy: -238.831 where: short stacking energy: -95.344 Base-Backbone interact. energy: -2.196 local terms energy: -124.638383 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -15.633 Dist. restrs. and SS energy: 6.151 (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: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -540.083056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.083056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.427091 (E_RNA) where: Base-Base interactions energy: -387.806 where: short stacking energy: -157.858 Base-Backbone interact. energy: -0.566 local terms energy: -159.055309 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -46.231 Dist. restrs. and SS energy: 7.344 (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: 360 Temperature: 0.950000 Total energy: -536.551834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.551834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.647232 (E_RNA) where: Base-Base interactions energy: -381.204 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.522 local terms energy: -161.921792 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -49.662 Dist. restrs. and SS energy: 7.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -500.217807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.217807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.402029 (E_RNA) where: Base-Base interactions energy: -349.983 where: short stacking energy: -141.700 Base-Backbone interact. energy: -1.315 local terms energy: -155.103151 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 6.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -485.926189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.926189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.660863 (E_RNA) where: Base-Base interactions energy: -342.493 where: short stacking energy: -149.486 Base-Backbone interact. energy: -0.112 local terms energy: -150.056054 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -45.275 Dist. restrs. and SS energy: 6.735 (S_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: 360 Temperature: 1.100000 Total energy: -462.986070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.986070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.573366 (E_RNA) where: Base-Base interactions energy: -327.595 where: short stacking energy: -127.416 Base-Backbone interact. energy: -0.975 local terms energy: -140.002978 where: bonds (distance) C4'-P energy: -30.036 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 5.587 (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: 6 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -456.425888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.425888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.403971 (E_RNA) where: Base-Base interactions energy: -311.899 where: short stacking energy: -139.092 Base-Backbone interact. energy: -0.108 local terms energy: -145.396085 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -24.457 tors. eta vs tors. theta energy: -38.345 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: 7, replica: 10 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -477.895367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.895367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.429424 (E_RNA) where: Base-Base interactions energy: -339.147 where: short stacking energy: -145.983 Base-Backbone interact. energy: -0.445 local terms energy: -143.837787 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -41.144 Dist. restrs. and SS energy: 5.534 (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: 360 Temperature: 1.250000 Total energy: -441.292161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.292161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.213450 (E_RNA) where: Base-Base interactions energy: -309.672 where: short stacking energy: -131.257 Base-Backbone interact. energy: -0.469 local terms energy: -137.071779 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -43.208 Dist. restrs. and SS energy: 5.921 (S_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: 360 Temperature: 1.300000 Total energy: -369.907619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.907619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.703255 (E_RNA) where: Base-Base interactions energy: -261.214 where: short stacking energy: -94.157 Base-Backbone interact. energy: -0.482 local terms energy: -109.007487 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 0.796 (S_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: 360 Temperature: 1.350000 Total energy: -347.189713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.189713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.841916 (E_RNA) where: Base-Base interactions energy: -242.736 where: short stacking energy: -104.580 Base-Backbone interact. energy: 0.610 local terms energy: -109.716680 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -542.364263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.364263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.695533 (E_RNA) where: Base-Base interactions energy: -383.365 where: short stacking energy: -162.778 Base-Backbone interact. energy: -0.508 local terms energy: -164.822315 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -524.643055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.643055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.509250 (E_RNA) where: Base-Base interactions energy: -363.127 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.684 local terms energy: -167.697681 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 6.866 (S_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: 361 Temperature: 1.000000 Total energy: -516.343070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.343070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.809330 (E_RNA) where: Base-Base interactions energy: -357.991 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.212 local terms energy: -163.605951 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 5.466 (S_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: -509.797688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.797688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.230287 (E_RNA) where: Base-Base interactions energy: -362.378 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.089 local terms energy: -154.763072 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -463.639872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.639872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.233262 (E_RNA) where: Base-Base interactions energy: -337.615 where: short stacking energy: -129.509 Base-Backbone interact. energy: -0.186 local terms energy: -131.432799 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -33.010 Dist. restrs. and SS energy: 5.593 (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: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -488.591730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.591730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.574798 (E_RNA) where: Base-Base interactions energy: -350.591 where: short stacking energy: -137.099 Base-Backbone interact. energy: 1.895 local terms energy: -144.878940 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -19.669 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 4.983 (S_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: 361 Temperature: 1.200000 Total energy: -434.135850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.135850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.250354 (E_RNA) where: Base-Base interactions energy: -297.564 where: short stacking energy: -130.222 Base-Backbone interact. energy: -0.077 local terms energy: -138.610219 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -41.614 Dist. restrs. and SS energy: 2.115 (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: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -432.183262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.183262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.743807 (E_RNA) where: Base-Base interactions energy: -307.298 where: short stacking energy: -142.664 Base-Backbone interact. energy: -0.179 local terms energy: -132.266718 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 7.561 (S_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: 361 Temperature: 1.300000 Total energy: -358.008561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.008561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.382535 (E_RNA) where: Base-Base interactions energy: -243.211 where: short stacking energy: -100.496 Base-Backbone interact. energy: -0.928 local terms energy: -116.242938 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -17.941 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -333.804290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.804290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.173593 (E_RNA) where: Base-Base interactions energy: -235.354 where: short stacking energy: -93.710 Base-Backbone interact. energy: 1.080 local terms energy: -104.899842 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -17.102 Dist. restrs. and SS energy: 5.369 (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: 362 Temperature: 0.900000 Total energy: -536.452056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.452056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.972178 (E_RNA) where: Base-Base interactions energy: -380.028 where: short stacking energy: -150.944 Base-Backbone interact. energy: -0.161 local terms energy: -162.783286 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -46.863 Dist. restrs. and SS energy: 6.520 (S_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: 362 Temperature: 0.950000 Total energy: -525.846837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.846837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.749479 (E_RNA) where: Base-Base interactions energy: -375.232 where: short stacking energy: -168.127 Base-Backbone interact. energy: -0.124 local terms energy: -157.393070 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 6.903 (S_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: 362 Temperature: 1.000000 Total energy: -510.143727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.143727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.693236 (E_RNA) where: Base-Base interactions energy: -356.790 where: short stacking energy: -156.520 Base-Backbone interact. energy: -0.324 local terms energy: -157.578718 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -46.050 Dist. restrs. and SS energy: 4.550 (S_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: 362 Temperature: 1.050000 Total energy: -485.824756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.824756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.312043 (E_RNA) where: Base-Base interactions energy: -344.227 where: short stacking energy: -135.046 Base-Backbone interact. energy: -0.549 local terms energy: -144.535286 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -43.130 Dist. restrs. and SS energy: 3.487 (S_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: 362 Temperature: 1.100000 Total energy: -457.894806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.894806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.237123 (E_RNA) where: Base-Base interactions energy: -325.280 where: short stacking energy: -132.556 Base-Backbone interact. energy: -0.953 local terms energy: -138.004555 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -31.780 Dist. restrs. and SS energy: 6.342 (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: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -448.739333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.739333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.676775 (E_RNA) where: Base-Base interactions energy: -310.747 where: short stacking energy: -135.507 Base-Backbone interact. energy: 0.817 local terms energy: -141.746742 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -442.762791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.762791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.183552 (E_RNA) where: Base-Base interactions energy: -322.205 where: short stacking energy: -124.500 Base-Backbone interact. energy: -0.919 local terms energy: -124.059954 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 4.421 (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: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -418.354581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.354581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.579786 (E_RNA) where: Base-Base interactions energy: -304.934 where: short stacking energy: -138.896 Base-Backbone interact. energy: -0.551 local terms energy: -115.095492 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -32.003 Dist. restrs. and SS energy: 2.225 (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: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -381.540430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.540430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.622183 (E_RNA) where: Base-Base interactions energy: -263.323 where: short stacking energy: -107.632 Base-Backbone interact. energy: 0.379 local terms energy: -121.678503 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -32.094 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -351.270146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.270146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.468506 (E_RNA) where: Base-Base interactions energy: -233.128 where: short stacking energy: -102.913 Base-Backbone interact. energy: -1.048 local terms energy: -122.292647 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 5.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -554.641128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.641128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.990120 (E_RNA) where: Base-Base interactions energy: -396.602 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.667 local terms energy: -162.720800 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -33.827 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -24.866 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -528.625641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.625641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.569602 (E_RNA) where: Base-Base interactions energy: -366.405 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.217 local terms energy: -168.947902 where: bonds (distance) C4'-P energy: -35.666 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 6.944 (S_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: 363 Temperature: 1.000000 Total energy: -521.659524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.659524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.068600 (E_RNA) where: Base-Base interactions energy: -368.341 where: short stacking energy: -159.825 Base-Backbone interact. energy: -0.114 local terms energy: -158.614230 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 5.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -479.938664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.938664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.405251 (E_RNA) where: Base-Base interactions energy: -346.319 where: short stacking energy: -149.037 Base-Backbone interact. energy: 0.284 local terms energy: -139.370450 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 5.467 (S_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: 363 Temperature: 1.100000 Total energy: -458.844893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.844893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.990035 (E_RNA) where: Base-Base interactions energy: -324.852 where: short stacking energy: -136.418 Base-Backbone interact. energy: -0.856 local terms energy: -137.282225 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -449.848467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.848467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.434158 (E_RNA) where: Base-Base interactions energy: -321.366 where: short stacking energy: -126.323 Base-Backbone interact. energy: -0.803 local terms energy: -132.265478 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 4.586 (S_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: 363 Temperature: 1.200000 Total energy: -463.309933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.309933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.810256 (E_RNA) where: Base-Base interactions energy: -320.661 where: short stacking energy: -144.930 Base-Backbone interact. energy: -0.101 local terms energy: -150.047868 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -45.587 Dist. restrs. and SS energy: 7.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -423.351667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.351667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.463875 (E_RNA) where: Base-Base interactions energy: -297.666 where: short stacking energy: -122.116 Base-Backbone interact. energy: -0.135 local terms energy: -127.662172 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -373.590398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.590398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.140935 (E_RNA) where: Base-Base interactions energy: -281.324 where: short stacking energy: -111.964 Base-Backbone interact. energy: -0.684 local terms energy: -92.132373 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -22.553 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: 8 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -381.670311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.670311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.711702 (E_RNA) where: Base-Base interactions energy: -266.699 where: short stacking energy: -114.416 Base-Backbone interact. energy: -0.120 local terms energy: -119.892336 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 5.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -536.757734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.757734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.691760 (E_RNA) where: Base-Base interactions energy: -375.506 where: short stacking energy: -161.088 Base-Backbone interact. energy: -0.110 local terms energy: -167.075108 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -533.987783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.987783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.934912 (E_RNA) where: Base-Base interactions energy: -382.715 where: short stacking energy: -147.596 Base-Backbone interact. energy: -0.017 local terms energy: -155.202533 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 3.947 (S_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: 364 Temperature: 1.000000 Total energy: -506.160098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.160098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.798547 (E_RNA) where: Base-Base interactions energy: -354.830 where: short stacking energy: -152.247 Base-Backbone interact. energy: 0.053 local terms energy: -157.021202 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -492.282527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.282527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.789382 (E_RNA) where: Base-Base interactions energy: -359.092 where: short stacking energy: -142.338 Base-Backbone interact. energy: -0.824 local terms energy: -138.873035 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -43.588 Dist. restrs. and SS energy: 6.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -460.495992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.495992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.653904 (E_RNA) where: Base-Base interactions energy: -325.190 where: short stacking energy: -138.569 Base-Backbone interact. energy: 0.258 local terms energy: -140.722275 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 5.158 (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: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -460.477212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.477212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.382402 (E_RNA) where: Base-Base interactions energy: -317.738 where: short stacking energy: -147.496 Base-Backbone interact. energy: -0.618 local terms energy: -149.026368 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 6.905 (S_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: 364 Temperature: 1.200000 Total energy: -455.125609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.125609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.568309 (E_RNA) where: Base-Base interactions energy: -319.874 where: short stacking energy: -142.078 Base-Backbone interact. energy: -0.110 local terms energy: -141.584528 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 6.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -399.455157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.455157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.383981 (E_RNA) where: Base-Base interactions energy: -278.195 where: short stacking energy: -122.249 Base-Backbone interact. energy: -0.815 local terms energy: -125.373767 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: 4.929 (S_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: 364 Temperature: 1.300000 Total energy: -362.524797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.524797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.486324 (E_RNA) where: Base-Base interactions energy: -252.500 where: short stacking energy: -96.124 Base-Backbone interact. energy: 0.432 local terms energy: -114.418403 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 3.962 (S_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: 364 Temperature: 1.350000 Total energy: -361.438725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.438725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.428558 (E_RNA) where: Base-Base interactions energy: -245.284 where: short stacking energy: -106.471 Base-Backbone interact. energy: -0.437 local terms energy: -118.707046 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 2.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -536.109215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.109215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.437366 (E_RNA) where: Base-Base interactions energy: -381.146 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.473 local terms energy: -159.818843 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 5.328 (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: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -529.409735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.409735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.710827 (E_RNA) where: Base-Base interactions energy: -373.950 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.065 local terms energy: -162.696455 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 7.301 (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: 365 Temperature: 1.000000 Total energy: -519.240097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.240097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.223141 (E_RNA) where: Base-Base interactions energy: -363.512 where: short stacking energy: -157.525 Base-Backbone interact. energy: -0.008 local terms energy: -160.703564 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -51.588 Dist. restrs. and SS energy: 4.983 (S_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: 365 Temperature: 1.050000 Total energy: -507.990778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.990778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.863600 (E_RNA) where: Base-Base interactions energy: -364.273 where: short stacking energy: -154.410 Base-Backbone interact. energy: -0.041 local terms energy: -149.549656 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: 5.873 (S_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: 365 Temperature: 1.100000 Total energy: -465.024164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.024164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.930396 (E_RNA) where: Base-Base interactions energy: -321.636 where: short stacking energy: -139.707 Base-Backbone interact. energy: -0.251 local terms energy: -152.043047 where: bonds (distance) C4'-P energy: -31.762 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 8.906 (S_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: 365 Temperature: 1.150000 Total energy: -458.323222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.323222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.856636 (E_RNA) where: Base-Base interactions energy: -325.178 where: short stacking energy: -145.883 Base-Backbone interact. energy: -0.065 local terms energy: -138.613360 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -43.072 Dist. restrs. and SS energy: 5.533 (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: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -438.615497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.615497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.394556 (E_RNA) where: Base-Base interactions energy: -312.677 where: short stacking energy: -130.355 Base-Backbone interact. energy: -0.570 local terms energy: -127.147343 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -404.293898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.293898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.013631 (E_RNA) where: Base-Base interactions energy: -272.182 where: short stacking energy: -120.859 Base-Backbone interact. energy: -0.139 local terms energy: -133.692326 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -31.300 Dist. restrs. and SS energy: 1.720 (S_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: 365 Temperature: 1.300000 Total energy: -328.778138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.778138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.605359 (E_RNA) where: Base-Base interactions energy: -235.415 where: short stacking energy: -105.194 Base-Backbone interact. energy: -0.524 local terms energy: -100.666247 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -31.775 flat angles P-C4'-P energy: -0.456 tors. eta vs tors. theta energy: -19.806 Dist. restrs. and SS energy: 7.827 (S_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: 365 Temperature: 1.350000 Total energy: -366.362287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.362287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.428267 (E_RNA) where: Base-Base interactions energy: -251.287 where: short stacking energy: -107.951 Base-Backbone interact. energy: -0.040 local terms energy: -120.101445 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 5.066 (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: 366 Temperature: 0.900000 Total energy: -539.236890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.236890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.063128 (E_RNA) where: Base-Base interactions energy: -376.539 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.825 local terms energy: -166.698330 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -36.492 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -529.730583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.730583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.986585 (E_RNA) where: Base-Base interactions energy: -372.604 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.091 local terms energy: -163.291666 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 6.256 (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: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -521.180290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.180290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.263229 (E_RNA) where: Base-Base interactions energy: -361.913 where: short stacking energy: -161.532 Base-Backbone interact. energy: -0.402 local terms energy: -163.947784 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -36.940 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -52.610 Dist. restrs. and SS energy: 5.083 (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: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -510.895105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.895105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.461771 (E_RNA) where: Base-Base interactions energy: -358.141 where: short stacking energy: -151.952 Base-Backbone interact. energy: -0.006 local terms energy: -158.314414 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -45.267 Dist. restrs. and SS energy: 5.567 (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: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -454.285951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.285951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.083853 (E_RNA) where: Base-Base interactions energy: -314.483 where: short stacking energy: -136.272 Base-Backbone interact. energy: -0.641 local terms energy: -144.959630 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -40.610 Dist. restrs. and SS energy: 5.798 (S_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: 366 Temperature: 1.150000 Total energy: -455.777464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.777464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.094615 (E_RNA) where: Base-Base interactions energy: -318.888 where: short stacking energy: -135.107 Base-Backbone interact. energy: -0.271 local terms energy: -145.935722 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 9.317 (S_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: 366 Temperature: 1.200000 Total energy: -439.398179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.398179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.201822 (E_RNA) where: Base-Base interactions energy: -303.856 where: short stacking energy: -122.957 Base-Backbone interact. energy: -0.126 local terms energy: -137.219455 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 1.804 (S_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: 366 Temperature: 1.250000 Total energy: -361.438726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.438726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.634513 (E_RNA) where: Base-Base interactions energy: -248.358 where: short stacking energy: -99.111 Base-Backbone interact. energy: -0.245 local terms energy: -120.031642 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -30.364 Dist. restrs. and SS energy: 7.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -343.176180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.176180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.512577 (E_RNA) where: Base-Base interactions energy: -230.283 where: short stacking energy: -83.581 Base-Backbone interact. energy: -0.819 local terms energy: -114.411015 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -16.424 Dist. restrs. and SS energy: 2.336 (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: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -387.255887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.255887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.301650 (E_RNA) where: Base-Base interactions energy: -285.097 where: short stacking energy: -127.126 Base-Backbone interact. energy: 2.129 local terms energy: -106.333261 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -4.872 tors. eta vs tors. theta energy: -28.609 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -526.740888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.740888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.153360 (E_RNA) where: Base-Base interactions energy: -363.955 where: short stacking energy: -157.999 Base-Backbone interact. energy: -0.058 local terms energy: -169.141127 where: bonds (distance) C4'-P energy: -34.242 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -52.003 Dist. restrs. and SS energy: 6.412 (S_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: 367 Temperature: 0.950000 Total energy: -523.141582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.141582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.518820 (E_RNA) where: Base-Base interactions energy: -356.504 where: short stacking energy: -147.007 Base-Backbone interact. energy: -1.103 local terms energy: -168.911990 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 3.377 (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: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -523.125694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.125694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.160921 (E_RNA) where: Base-Base interactions energy: -374.631 where: short stacking energy: -153.323 Base-Backbone interact. energy: 3.666 local terms energy: -158.196070 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -475.552090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.552090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.611668 (E_RNA) where: Base-Base interactions energy: -338.780 where: short stacking energy: -154.557 Base-Backbone interact. energy: -0.061 local terms energy: -142.770744 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -46.489 Dist. restrs. and SS energy: 6.060 (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: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -469.555607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.555607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.488632 (E_RNA) where: Base-Base interactions energy: -330.728 where: short stacking energy: -140.875 Base-Backbone interact. energy: -1.676 local terms energy: -143.083900 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -42.308 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -475.358111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.358111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.451449 (E_RNA) where: Base-Base interactions energy: -337.677 where: short stacking energy: -131.659 Base-Backbone interact. energy: -0.150 local terms energy: -138.624789 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -39.591 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: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -455.271330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.271330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.653372 (E_RNA) where: Base-Base interactions energy: -320.656 where: short stacking energy: -143.696 Base-Backbone interact. energy: -0.541 local terms energy: -137.455644 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -44.916 Dist. restrs. and SS energy: 3.382 (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: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -351.339026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.339026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.254842 (E_RNA) where: Base-Base interactions energy: -246.018 where: short stacking energy: -110.210 Base-Backbone interact. energy: -1.177 local terms energy: -107.060275 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -22.102 Dist. restrs. and SS energy: 2.916 (S_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: 367 Temperature: 1.300000 Total energy: -346.312305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.312305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.879764 (E_RNA) where: Base-Base interactions energy: -245.571 where: short stacking energy: -101.792 Base-Backbone interact. energy: -0.175 local terms energy: -106.134215 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 5.567 (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: 367 Temperature: 1.350000 Total energy: -398.291421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.291421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.363126 (E_RNA) where: Base-Base interactions energy: -279.175 where: short stacking energy: -115.212 Base-Backbone interact. energy: -0.510 local terms energy: -122.678108 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: 4.072 (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: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -520.846662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.846662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.090688 (E_RNA) where: Base-Base interactions energy: -362.421 where: short stacking energy: -151.420 Base-Backbone interact. energy: 0.689 local terms energy: -164.358718 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -43.543 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -533.432988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.432988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.830087 (E_RNA) where: Base-Base interactions energy: -373.117 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.024 local terms energy: -167.688735 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -35.922 flat angles C4'-P-C4' energy: -35.854 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -45.195 Dist. restrs. and SS energy: 7.397 (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: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -514.523495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.523495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.064617 (E_RNA) where: Base-Base interactions energy: -360.879 where: short stacking energy: -153.689 Base-Backbone interact. energy: -0.285 local terms energy: -156.900534 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 3.541 (S_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: -479.751354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.751354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.828504 (E_RNA) where: Base-Base interactions energy: -341.985 where: short stacking energy: -149.998 Base-Backbone interact. energy: -0.271 local terms energy: -145.573138 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -28.743 tors. eta vs tors. theta energy: -40.314 Dist. restrs. and SS energy: 8.077 (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: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -477.692880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.692880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.796588 (E_RNA) where: Base-Base interactions energy: -338.731 where: short stacking energy: -137.201 Base-Backbone interact. energy: -1.422 local terms energy: -143.643723 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -29.074 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -42.139 Dist. restrs. and SS energy: 6.104 (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: 368 Temperature: 1.150000 Total energy: -453.921492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.921492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.911527 (E_RNA) where: Base-Base interactions energy: -322.335 where: short stacking energy: -137.669 Base-Backbone interact. energy: -1.368 local terms energy: -132.208471 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. 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: -447.484612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.484612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.043443 (E_RNA) where: Base-Base interactions energy: -326.230 where: short stacking energy: -137.576 Base-Backbone interact. energy: -0.604 local terms energy: -129.209277 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 8.559 (S_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: -366.026883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.026883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.472404 (E_RNA) where: Base-Base interactions energy: -254.993 where: short stacking energy: -102.416 Base-Backbone interact. energy: -1.558 local terms energy: -114.921631 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: 5.446 (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: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -350.577253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.577253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.200231 (E_RNA) where: Base-Base interactions energy: -237.939 where: short stacking energy: -103.829 Base-Backbone interact. energy: -0.247 local terms energy: -115.013973 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -25.887 Dist. restrs. and SS energy: 2.623 (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: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -392.385896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.385896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.014994 (E_RNA) where: Base-Base interactions energy: -286.330 where: short stacking energy: -116.483 Base-Backbone interact. energy: 0.476 local terms energy: -115.160108 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -29.789 Dist. restrs. and SS energy: 8.629 (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: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -530.239122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.239122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.701388 (E_RNA) where: Base-Base interactions energy: -375.251 where: short stacking energy: -155.310 Base-Backbone interact. energy: -1.054 local terms energy: -159.396035 where: bonds (distance) C4'-P energy: -31.207 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -522.474498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.474498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.327989 (E_RNA) where: Base-Base interactions energy: -364.481 where: short stacking energy: -159.765 Base-Backbone interact. energy: -0.645 local terms energy: -160.202440 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -46.616 Dist. restrs. and SS energy: 2.853 (S_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: 369 Temperature: 1.000000 Total energy: -521.027657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.027657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.953884 (E_RNA) where: Base-Base interactions energy: -379.655 where: short stacking energy: -155.322 Base-Backbone interact. energy: 0.028 local terms energy: -147.326504 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -44.991 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -492.511620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.511620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.135765 (E_RNA) where: Base-Base interactions energy: -348.630 where: short stacking energy: -153.700 Base-Backbone interact. energy: -1.030 local terms energy: -148.476459 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -34.272 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -44.781 Dist. restrs. and SS energy: 5.624 (S_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: -459.661555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.661555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.114060 (E_RNA) where: Base-Base interactions energy: -308.011 where: short stacking energy: -120.576 Base-Backbone interact. energy: -2.190 local terms energy: -155.912626 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -34.116 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -41.344 Dist. restrs. and SS energy: 6.453 (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: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -440.409932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.409932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.220365 (E_RNA) where: Base-Base interactions energy: -315.696 where: short stacking energy: -135.635 Base-Backbone interact. energy: -0.329 local terms energy: -129.195921 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: 4.810 (S_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: 369 Temperature: 1.200000 Total energy: -435.933053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.933053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.432687 (E_RNA) where: Base-Base interactions energy: -302.932 where: short stacking energy: -126.856 Base-Backbone interact. energy: -0.594 local terms energy: -134.906639 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -29.782 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -356.744539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.744539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.162272 (E_RNA) where: Base-Base interactions energy: -235.570 where: short stacking energy: -98.495 Base-Backbone interact. energy: 0.481 local terms energy: -127.072816 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -26.151 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 5.418 (S_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: -357.578364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.578364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.415092 (E_RNA) where: Base-Base interactions energy: -243.872 where: short stacking energy: -104.463 Base-Backbone interact. energy: -0.251 local terms energy: -120.291930 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -23.378 Dist. restrs. and SS energy: 6.837 (S_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: 369 Temperature: 1.350000 Total energy: -393.335014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.335014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.636407 (E_RNA) where: Base-Base interactions energy: -269.941 where: short stacking energy: -94.048 Base-Backbone interact. energy: -0.315 local terms energy: -126.380132 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -32.852 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -25.999 Dist. restrs. and SS energy: 3.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -528.303496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.303496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.890211 (E_RNA) where: Base-Base interactions energy: -372.974 where: short stacking energy: -154.221 Base-Backbone interact. energy: -0.874 local terms energy: -161.042165 where: bonds (distance) C4'-P energy: -29.758 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -43.032 Dist. restrs. and SS energy: 6.587 (S_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: 370 Temperature: 0.950000 Total energy: -526.772988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.772988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.831370 (E_RNA) where: Base-Base interactions energy: -366.266 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.818 local terms energy: -163.747487 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -513.710223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.710223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.583043 (E_RNA) where: Base-Base interactions energy: -370.885 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.323 local terms energy: -149.375514 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 6.873 (S_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: -495.903351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.903351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.947136 (E_RNA) where: Base-Base interactions energy: -345.094 where: short stacking energy: -150.141 Base-Backbone interact. energy: -0.431 local terms energy: -157.421887 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -472.119170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.119170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.172709 (E_RNA) where: Base-Base interactions energy: -333.404 where: short stacking energy: -153.216 Base-Backbone interact. energy: -0.436 local terms energy: -144.333004 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -454.095897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.095897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.316698 (E_RNA) where: Base-Base interactions energy: -324.262 where: short stacking energy: -137.922 Base-Backbone interact. energy: 0.165 local terms energy: -135.219471 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -29.172 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -424.909567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.909567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.071734 (E_RNA) where: Base-Base interactions energy: -299.167 where: short stacking energy: -127.107 Base-Backbone interact. energy: -0.893 local terms energy: -128.011462 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: 3.162 (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: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -381.663380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.663380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.136778 (E_RNA) where: Base-Base interactions energy: -252.107 where: short stacking energy: -106.439 Base-Backbone interact. energy: -0.071 local terms energy: -129.959152 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -21.862 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: 8 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -382.224762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.224762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.695158 (E_RNA) where: Base-Base interactions energy: -257.459 where: short stacking energy: -116.794 Base-Backbone interact. energy: -0.899 local terms energy: -125.336761 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -23.976 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: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -334.987527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.987527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.769513 (E_RNA) where: Base-Base interactions energy: -238.389 where: short stacking energy: -84.509 Base-Backbone interact. energy: -0.798 local terms energy: -98.582277 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -9.252 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -538.794708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.794708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.492038 (E_RNA) where: Base-Base interactions energy: -384.777 where: short stacking energy: -161.743 Base-Backbone interact. energy: -0.323 local terms energy: -160.392620 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -28.268 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 6.697 (S_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: 371 Temperature: 0.950000 Total energy: -520.622627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.622627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.059658 (E_RNA) where: Base-Base interactions energy: -376.343 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.517 local terms energy: -149.199683 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 5.437 (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: 3 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -525.526830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.526830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.595600 (E_RNA) where: Base-Base interactions energy: -370.208 where: short stacking energy: -165.930 Base-Backbone interact. energy: -0.086 local terms energy: -159.301377 where: bonds (distance) C4'-P energy: -30.618 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -507.298254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.298254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.292325 (E_RNA) where: Base-Base interactions energy: -350.575 where: short stacking energy: -147.674 Base-Backbone interact. energy: -0.067 local terms energy: -163.649811 where: bonds (distance) C4'-P energy: -33.912 bonds (distance) P-C4' energy: -33.998 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -42.156 Dist. restrs. and SS energy: 6.994 (S_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: 371 Temperature: 1.100000 Total energy: -488.202990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.202990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.647839 (E_RNA) where: Base-Base interactions energy: -333.088 where: short stacking energy: -151.787 Base-Backbone interact. energy: -0.259 local terms energy: -161.301172 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 6.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -437.582846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.582846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.909173 (E_RNA) where: Base-Base interactions energy: -297.345 where: short stacking energy: -134.202 Base-Backbone interact. energy: -0.072 local terms energy: -141.492457 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -30.109 Dist. restrs. and SS energy: 1.326 (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: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -410.008277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.008277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.032324 (E_RNA) where: Base-Base interactions energy: -299.079 where: short stacking energy: -130.437 Base-Backbone interact. energy: -0.248 local terms energy: -116.705772 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -20.335 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -403.223960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.223960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.176759 (E_RNA) where: Base-Base interactions energy: -271.607 where: short stacking energy: -127.286 Base-Backbone interact. energy: -1.538 local terms energy: -136.031626 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 5.953 (S_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: 371 Temperature: 1.300000 Total energy: -368.862743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.862743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.725188 (E_RNA) where: Base-Base interactions energy: -264.061 where: short stacking energy: -111.877 Base-Backbone interact. energy: -0.633 local terms energy: -105.031176 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -22.116 Dist. restrs. and SS energy: 0.862 (S_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: 371 Temperature: 1.350000 Total energy: -347.203281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.203281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.809125 (E_RNA) where: Base-Base interactions energy: -243.166 where: short stacking energy: -95.102 Base-Backbone interact. energy: -0.325 local terms energy: -106.317646 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -20.868 Dist. restrs. and SS energy: 2.606 (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: 4 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -549.972408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.972408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.305876 (E_RNA) where: Base-Base interactions energy: -382.144 where: short stacking energy: -163.925 Base-Backbone interact. energy: -0.290 local terms energy: -174.872121 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -34.207 flat angles C4'-P-C4' energy: -37.875 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 7.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -508.307504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.307504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.243904 (E_RNA) where: Base-Base interactions energy: -354.336 where: short stacking energy: -154.575 Base-Backbone interact. energy: -0.729 local terms energy: -160.179019 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -27.008 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 6.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -513.854097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.854097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.301115 (E_RNA) where: Base-Base interactions energy: -361.333 where: short stacking energy: -160.142 Base-Backbone interact. energy: -1.225 local terms energy: -157.742788 where: bonds (distance) C4'-P energy: -27.118 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -46.742 Dist. restrs. and SS energy: 6.447 (S_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: 372 Temperature: 1.050000 Total energy: -509.220499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.220499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.616781 (E_RNA) where: Base-Base interactions energy: -358.596 where: short stacking energy: -161.215 Base-Backbone interact. energy: -0.870 local terms energy: -154.150427 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 4.396 (S_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: -506.395818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.395818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.943280 (E_RNA) where: Base-Base interactions energy: -352.308 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.427 local terms energy: -159.207773 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -444.807490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.807490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.366903 (E_RNA) where: Base-Base interactions energy: -316.108 where: short stacking energy: -130.918 Base-Backbone interact. energy: -0.743 local terms energy: -129.515645 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 1.559 (S_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: -425.874217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.874217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.738933 (E_RNA) where: Base-Base interactions energy: -282.366 where: short stacking energy: -122.883 Base-Backbone interact. energy: -1.135 local terms energy: -144.238092 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -33.381 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -419.068261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.068261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.888615 (E_RNA) where: Base-Base interactions energy: -297.943 where: short stacking energy: -121.714 Base-Backbone interact. energy: -0.211 local terms energy: -123.734330 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 2.820 (S_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: 372 Temperature: 1.300000 Total energy: -377.627155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.627155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.041529 (E_RNA) where: Base-Base interactions energy: -265.956 where: short stacking energy: -105.029 Base-Backbone interact. energy: -0.488 local terms energy: -116.597037 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -33.545 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -23.878 Dist. restrs. and SS energy: 5.414 (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: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -356.419161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.419161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.827402 (E_RNA) where: Base-Base interactions energy: -244.669 where: short stacking energy: -97.281 Base-Backbone interact. energy: 0.814 local terms energy: -119.972553 where: bonds (distance) C4'-P energy: -26.988 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 7.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -546.997668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.997668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.913727 (E_RNA) where: Base-Base interactions energy: -379.453 where: short stacking energy: -161.602 Base-Backbone interact. energy: -0.133 local terms energy: -172.327675 where: bonds (distance) C4'-P energy: -31.989 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -36.373 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -48.564 Dist. restrs. and SS energy: 4.916 (S_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: 373 Temperature: 0.950000 Total energy: -515.040408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.040408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.323276 (E_RNA) where: Base-Base interactions energy: -357.255 where: short stacking energy: -162.783 Base-Backbone interact. energy: 0.170 local terms energy: -166.237824 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -35.056 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -48.614 Dist. restrs. and SS energy: 8.283 (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: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -530.478195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.478195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.524755 (E_RNA) where: Base-Base interactions energy: -369.505 where: short stacking energy: -149.879 Base-Backbone interact. energy: -0.112 local terms energy: -167.906967 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -28.802 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 7.047 (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: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -502.689518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.689518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.149456 (E_RNA) where: Base-Base interactions energy: -355.518 where: short stacking energy: -157.216 Base-Backbone interact. energy: -0.124 local terms energy: -151.506648 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -33.863 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 4.460 (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: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -483.750002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.750002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.298390 (E_RNA) where: Base-Base interactions energy: -347.201 where: short stacking energy: -157.559 Base-Backbone interact. energy: -0.051 local terms energy: -142.047214 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -28.737 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: 5.548 (S_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: -448.672994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.672994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.069569 (E_RNA) where: Base-Base interactions energy: -322.115 where: short stacking energy: -133.703 Base-Backbone interact. energy: 0.226 local terms energy: -128.180591 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 1.397 (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: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -441.349400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.349400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.280035 (E_RNA) where: Base-Base interactions energy: -301.463 where: short stacking energy: -126.343 Base-Backbone interact. energy: -1.510 local terms energy: -141.307378 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 2.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -440.414993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.414993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.523441 (E_RNA) where: Base-Base interactions energy: -301.384 where: short stacking energy: -129.833 Base-Backbone interact. energy: 2.882 local terms energy: -144.021613 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -39.456 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -381.608600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.608600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.922909 (E_RNA) where: Base-Base interactions energy: -258.175 where: short stacking energy: -104.235 Base-Backbone interact. energy: -0.215 local terms energy: -125.532406 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -18.800 Dist. restrs. and SS energy: 2.314 (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: 373 Temperature: 1.350000 Total energy: -341.062650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.062650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.031658 (E_RNA) where: Base-Base interactions energy: -229.733 where: short stacking energy: -90.444 Base-Backbone interact. energy: -0.996 local terms energy: -114.302482 where: bonds (distance) C4'-P energy: -33.520 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. 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: -546.448077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.448077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.101714 (E_RNA) where: Base-Base interactions energy: -387.175 where: short stacking energy: -163.588 Base-Backbone interact. energy: -0.481 local terms energy: -164.445455 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 5.654 (S_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: 374 Temperature: 0.950000 Total energy: -521.291830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.291830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.207093 (E_RNA) where: Base-Base interactions energy: -366.114 where: short stacking energy: -166.462 Base-Backbone interact. energy: -0.034 local terms energy: -162.058323 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -32.956 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 6.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -536.711928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.711928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.495501 (E_RNA) where: Base-Base interactions energy: -379.605 where: short stacking energy: -160.381 Base-Backbone interact. energy: -0.125 local terms energy: -162.766334 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -48.598 Dist. restrs. and SS energy: 5.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -497.875371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.875371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.573839 (E_RNA) where: Base-Base interactions energy: -354.215 where: short stacking energy: -153.263 Base-Backbone interact. energy: -0.736 local terms energy: -147.622021 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -45.835 Dist. restrs. and SS energy: 4.698 (S_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: 374 Temperature: 1.100000 Total energy: -478.029897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.029897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.383798 (E_RNA) where: Base-Base interactions energy: -349.270 where: short stacking energy: -144.449 Base-Backbone interact. energy: -0.262 local terms energy: -135.851886 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 7.354 (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: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -461.882473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.882473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.681422 (E_RNA) where: Base-Base interactions energy: -327.549 where: short stacking energy: -133.684 Base-Backbone interact. energy: -0.094 local terms energy: -137.038613 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -431.602160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.602160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.821802 (E_RNA) where: Base-Base interactions energy: -294.863 where: short stacking energy: -139.642 Base-Backbone interact. energy: -0.353 local terms energy: -138.605812 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 2.220 (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: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -440.895193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.895193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.365317 (E_RNA) where: Base-Base interactions energy: -313.074 where: short stacking energy: -143.299 Base-Backbone interact. energy: -0.218 local terms energy: -136.073823 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 8.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -366.573441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.573441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.804818 (E_RNA) where: Base-Base interactions energy: -253.378 where: short stacking energy: -107.713 Base-Backbone interact. energy: -0.943 local terms energy: -115.484053 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: 3.231 (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: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -315.927522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.927522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.680498 (E_RNA) where: Base-Base interactions energy: -223.015 where: short stacking energy: -95.653 Base-Backbone interact. energy: -0.461 local terms energy: -98.205075 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -20.301 Dist. restrs. and SS energy: 5.753 (S_DIST_RNA) chem. 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: -538.900982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.900982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.841190 (E_RNA) where: Base-Base interactions energy: -388.554 where: short stacking energy: -161.684 Base-Backbone interact. energy: -0.125 local terms energy: -155.162944 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 4.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -519.311846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.311846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.997337 (E_RNA) where: Base-Base interactions energy: -367.857 where: short stacking energy: -159.168 Base-Backbone interact. energy: -0.107 local terms energy: -155.033555 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -46.499 Dist. restrs. and SS energy: 3.685 (S_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: 375 Temperature: 1.000000 Total energy: -514.878493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.878493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.394844 (E_RNA) where: Base-Base interactions energy: -354.627 where: short stacking energy: -149.677 Base-Backbone interact. energy: -0.307 local terms energy: -164.461417 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -43.177 Dist. restrs. and SS energy: 4.516 (S_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: 375 Temperature: 1.050000 Total energy: -489.083358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.083358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.825154 (E_RNA) where: Base-Base interactions energy: -348.577 where: short stacking energy: -139.716 Base-Backbone interact. energy: -0.096 local terms energy: -145.152154 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 4.742 (S_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: 375 Temperature: 1.100000 Total energy: -474.647042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.647042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.198147 (E_RNA) where: Base-Base interactions energy: -328.116 where: short stacking energy: -138.122 Base-Backbone interact. energy: -0.109 local terms energy: -151.972941 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -41.797 Dist. restrs. and SS energy: 5.551 (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: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -438.448215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.448215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.164147 (E_RNA) where: Base-Base interactions energy: -305.622 where: short stacking energy: -131.445 Base-Backbone interact. energy: -0.881 local terms energy: -134.660766 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 2.716 (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: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -417.510218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.510218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.580131 (E_RNA) where: Base-Base interactions energy: -300.849 where: short stacking energy: -112.357 Base-Backbone interact. energy: -0.346 local terms energy: -118.384285 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -450.864493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.864493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.027696 (E_RNA) where: Base-Base interactions energy: -310.245 where: short stacking energy: -131.772 Base-Backbone interact. energy: -1.271 local terms energy: -143.511827 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 4.163 (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: 8 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -363.517202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.517202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.753210 (E_RNA) where: Base-Base interactions energy: -244.151 where: short stacking energy: -96.289 Base-Backbone interact. energy: -0.640 local terms energy: -121.962573 where: bonds (distance) C4'-P energy: -29.802 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: 3.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -360.723826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.723826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.040067 (E_RNA) where: Base-Base interactions energy: -247.777 where: short stacking energy: -97.945 Base-Backbone interact. energy: 0.221 local terms energy: -115.484222 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 2.316 (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: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -535.751119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.751119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.864316 (E_RNA) where: Base-Base interactions energy: -369.295 where: short stacking energy: -162.428 Base-Backbone interact. energy: -0.520 local terms energy: -173.049882 where: bonds (distance) C4'-P energy: -32.649 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -37.743 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -52.396 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -525.543039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.543039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.121392 (E_RNA) where: Base-Base interactions energy: -362.767 where: short stacking energy: -165.224 Base-Backbone interact. energy: -0.949 local terms energy: -167.405938 where: bonds (distance) C4'-P energy: -35.081 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -35.319 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 5.578 (S_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: 376 Temperature: 1.000000 Total energy: -518.911649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.911649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.253513 (E_RNA) where: Base-Base interactions energy: -386.158 where: short stacking energy: -160.715 Base-Backbone interact. energy: -0.125 local terms energy: -137.971236 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -47.982 Dist. restrs. and SS energy: 5.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -506.409840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.409840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.056721 (E_RNA) where: Base-Base interactions energy: -347.031 where: short stacking energy: -148.397 Base-Backbone interact. energy: -0.682 local terms energy: -166.343530 where: bonds (distance) C4'-P energy: -29.995 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 7.647 (S_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: 376 Temperature: 1.100000 Total energy: -485.756079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.756079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.402736 (E_RNA) where: Base-Base interactions energy: -346.538 where: short stacking energy: -148.461 Base-Backbone interact. energy: -0.249 local terms energy: -145.615803 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -44.795 Dist. restrs. and SS energy: 6.647 (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: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -431.470794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.470794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.289254 (E_RNA) where: Base-Base interactions energy: -290.554 where: short stacking energy: -136.800 Base-Backbone interact. energy: -0.435 local terms energy: -142.300150 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -435.654286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.654286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.547302 (E_RNA) where: Base-Base interactions energy: -307.973 where: short stacking energy: -124.958 Base-Backbone interact. energy: -0.559 local terms energy: -131.015020 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -29.168 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 3.893 (S_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: -442.855264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.855264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.127858 (E_RNA) where: Base-Base interactions energy: -316.879 where: short stacking energy: -130.425 Base-Backbone interact. energy: -0.249 local terms energy: -133.999970 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -33.854 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 8.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -400.003254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.003254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.372245 (E_RNA) where: Base-Base interactions energy: -284.006 where: short stacking energy: -114.818 Base-Backbone interact. energy: -0.196 local terms energy: -118.170301 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -371.723891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.723891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.523756 (E_RNA) where: Base-Base interactions energy: -261.745 where: short stacking energy: -103.125 Base-Backbone interact. energy: -0.649 local terms energy: -111.129841 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -23.252 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -534.320828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.320828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.946573 (E_RNA) where: Base-Base interactions energy: -373.207 where: short stacking energy: -166.766 Base-Backbone interact. energy: -0.347 local terms energy: -169.392706 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -47.351 Dist. restrs. and SS energy: 8.626 (S_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: 377 Temperature: 0.950000 Total energy: -528.056814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.056814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.720265 (E_RNA) where: Base-Base interactions energy: -390.184 where: short stacking energy: -159.535 Base-Backbone interact. energy: -0.312 local terms energy: -142.224392 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -45.666 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -517.416688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.416688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.879972 (E_RNA) where: Base-Base interactions energy: -366.003 where: short stacking energy: -150.345 Base-Backbone interact. energy: -0.289 local terms energy: -158.587989 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 7.463 (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: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -497.829148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.829148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.232842 (E_RNA) where: Base-Base interactions energy: -360.606 where: short stacking energy: -138.567 Base-Backbone interact. energy: -0.334 local terms energy: -140.292647 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -38.981 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -494.969731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.969731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.529713 (E_RNA) where: Base-Base interactions energy: -350.322 where: short stacking energy: -138.640 Base-Backbone interact. energy: -0.208 local terms energy: -150.999589 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: 6.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -450.686960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.686960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.229403 (E_RNA) where: Base-Base interactions energy: -312.474 where: short stacking energy: -131.349 Base-Backbone interact. energy: -0.016 local terms energy: -145.738893 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 7.542 (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: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -461.263456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.263456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.841006 (E_RNA) where: Base-Base interactions energy: -330.978 where: short stacking energy: -146.513 Base-Backbone interact. energy: -0.122 local terms energy: -136.741565 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 6.578 (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: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -434.088129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.088129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.838636 (E_RNA) where: Base-Base interactions energy: -301.154 where: short stacking energy: -120.545 Base-Backbone interact. energy: -1.073 local terms energy: -138.611347 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 6.751 (S_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: 377 Temperature: 1.300000 Total energy: -373.768542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.768542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.468397 (E_RNA) where: Base-Base interactions energy: -253.173 where: short stacking energy: -96.497 Base-Backbone interact. energy: -0.105 local terms energy: -121.191087 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -26.468 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: 10, replica: 8 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -367.441223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.441223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.797087 (E_RNA) where: Base-Base interactions energy: -253.177 where: short stacking energy: -108.983 Base-Backbone interact. energy: -0.408 local terms energy: -117.212095 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -20.039 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -29.223 Dist. restrs. and SS energy: 3.356 (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: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -536.157282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.157282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.701634 (E_RNA) where: Base-Base interactions energy: -379.806 where: short stacking energy: -159.333 Base-Backbone interact. energy: 0.159 local terms energy: -163.055098 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -31.206 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -47.756 Dist. restrs. and SS energy: 6.544 (S_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: 378 Temperature: 0.950000 Total energy: -533.514386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.514386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.492274 (E_RNA) where: Base-Base interactions energy: -375.560 where: short stacking energy: -160.442 Base-Backbone interact. energy: -0.397 local terms energy: -164.535447 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -36.322 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -47.632 Dist. restrs. and SS energy: 6.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -519.418760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.418760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.378605 (E_RNA) where: Base-Base interactions energy: -369.645 where: short stacking energy: -145.465 Base-Backbone interact. energy: -1.476 local terms energy: -154.257141 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -42.116 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -484.655706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.655706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.726395 (E_RNA) where: Base-Base interactions energy: -340.002 where: short stacking energy: -139.902 Base-Backbone interact. energy: -0.306 local terms energy: -148.418378 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -35.029 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -469.363133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.363133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.065633 (E_RNA) where: Base-Base interactions energy: -339.074 where: short stacking energy: -137.214 Base-Backbone interact. energy: -0.433 local terms energy: -135.558054 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 5.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -463.697450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.697450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.278625 (E_RNA) where: Base-Base interactions energy: -332.269 where: short stacking energy: -138.745 Base-Backbone interact. energy: -0.873 local terms energy: -134.135949 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 3.581 (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: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -465.153846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.153846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.205759 (E_RNA) where: Base-Base interactions energy: -322.189 where: short stacking energy: -125.294 Base-Backbone interact. energy: -0.805 local terms energy: -149.211726 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -43.416 Dist. restrs. and SS energy: 7.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -437.383106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.383106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.420117 (E_RNA) where: Base-Base interactions energy: -306.726 where: short stacking energy: -125.344 Base-Backbone interact. energy: -0.325 local terms energy: -137.369657 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 7.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -385.482535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.482535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.637608 (E_RNA) where: Base-Base interactions energy: -264.831 where: short stacking energy: -104.882 Base-Backbone interact. energy: 0.294 local terms energy: -123.101481 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -30.543 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -376.879491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.879491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.373601 (E_RNA) where: Base-Base interactions energy: -254.721 where: short stacking energy: -109.682 Base-Backbone interact. energy: -0.318 local terms energy: -125.334889 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -28.962 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -531.415464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.415464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.484182 (E_RNA) where: Base-Base interactions energy: -367.919 where: short stacking energy: -153.903 Base-Backbone interact. energy: 1.042 local terms energy: -171.607499 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -27.327 tors. eta vs tors. theta energy: -48.335 Dist. restrs. and SS energy: 7.069 (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: 10 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -526.415023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.415023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.076131 (E_RNA) where: Base-Base interactions energy: -372.357 where: short stacking energy: -150.015 Base-Backbone interact. energy: -0.219 local terms energy: -157.500964 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -24.435 tors. eta vs tors. theta energy: -42.974 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -517.532805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.532805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.414989 (E_RNA) where: Base-Base interactions energy: -366.726 where: short stacking energy: -159.150 Base-Backbone interact. energy: -0.940 local terms energy: -156.748277 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -47.734 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: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -474.015332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.015332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.332330 (E_RNA) where: Base-Base interactions energy: -333.208 where: short stacking energy: -141.729 Base-Backbone interact. energy: 0.260 local terms energy: -145.384595 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -463.577100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.577100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.573919 (E_RNA) where: Base-Base interactions energy: -341.532 where: short stacking energy: -149.589 Base-Backbone interact. energy: -0.955 local terms energy: -126.086895 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 4.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -482.331932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.331932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.815180 (E_RNA) where: Base-Base interactions energy: -341.569 where: short stacking energy: -146.161 Base-Backbone interact. energy: -0.365 local terms energy: -145.880392 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -46.241 Dist. restrs. and SS energy: 5.483 (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: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -438.236112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.236112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.869980 (E_RNA) where: Base-Base interactions energy: -302.649 where: short stacking energy: -135.806 Base-Backbone interact. energy: -0.096 local terms energy: -144.124990 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 8.634 (S_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: 379 Temperature: 1.250000 Total energy: -392.577274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.577274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.589224 (E_RNA) where: Base-Base interactions energy: -271.706 where: short stacking energy: -108.876 Base-Backbone interact. energy: -1.038 local terms energy: -121.845052 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -12.919 tors. eta vs tors. theta energy: -31.163 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -429.637417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.637417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.497831 (E_RNA) where: Base-Base interactions energy: -306.549 where: short stacking energy: -125.694 Base-Backbone interact. energy: -0.461 local terms energy: -128.487686 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 5.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -365.803576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.803576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.095033 (E_RNA) where: Base-Base interactions energy: -250.697 where: short stacking energy: -115.168 Base-Backbone interact. energy: 2.060 local terms energy: -118.457675 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -539.099604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.099604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.858539 (E_RNA) where: Base-Base interactions energy: -382.480 where: short stacking energy: -156.144 Base-Backbone interact. energy: -0.237 local terms energy: -160.141451 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -519.201156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.201156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.639978 (E_RNA) where: Base-Base interactions energy: -367.429 where: short stacking energy: -166.425 Base-Backbone interact. energy: -0.032 local terms energy: -158.179319 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -51.498 Dist. restrs. and SS energy: 6.439 (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: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -511.640220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.640220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.434757 (E_RNA) where: Base-Base interactions energy: -354.221 where: short stacking energy: -159.471 Base-Backbone interact. energy: -0.028 local terms energy: -162.185369 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 4.795 (S_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: 380 Temperature: 1.050000 Total energy: -472.798861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.798861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.224567 (E_RNA) where: Base-Base interactions energy: -335.943 where: short stacking energy: -148.155 Base-Backbone interact. energy: -0.409 local terms energy: -141.872420 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -40.339 Dist. restrs. and SS energy: 5.426 (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: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -504.083676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.083676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.239691 (E_RNA) where: Base-Base interactions energy: -366.297 where: short stacking energy: -157.838 Base-Backbone interact. energy: -0.427 local terms energy: -144.515592 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 7.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -458.025151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.025151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.448208 (E_RNA) where: Base-Base interactions energy: -327.610 where: short stacking energy: -142.974 Base-Backbone interact. energy: -0.329 local terms energy: -136.509732 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 6.423 (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: 380 Temperature: 1.200000 Total energy: -443.740797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.740797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.529140 (E_RNA) where: Base-Base interactions energy: -301.877 where: short stacking energy: -126.451 Base-Backbone interact. energy: -1.128 local terms energy: -143.524562 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 2.788 (S_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: 380 Temperature: 1.250000 Total energy: -408.918196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.918196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.879885 (E_RNA) where: Base-Base interactions energy: -277.071 where: short stacking energy: -111.768 Base-Backbone interact. energy: -0.299 local terms energy: -134.509333 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -428.199736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.199736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.841637 (E_RNA) where: Base-Base interactions energy: -310.509 where: short stacking energy: -123.801 Base-Backbone interact. energy: 0.458 local terms energy: -123.790599 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -34.933 Dist. restrs. and SS energy: 5.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -368.534031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.534031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.207803 (E_RNA) where: Base-Base interactions energy: -253.260 where: short stacking energy: -111.992 Base-Backbone interact. energy: -0.323 local terms energy: -118.624889 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -29.761 Dist. restrs. and SS energy: 3.674 (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: 10 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -534.049603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.049603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.046181 (E_RNA) where: Base-Base interactions energy: -382.378 where: short stacking energy: -151.235 Base-Backbone interact. energy: -0.417 local terms energy: -155.251758 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -520.270736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.270736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.550362 (E_RNA) where: Base-Base interactions energy: -370.195 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.005 local terms energy: -156.349847 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -31.588 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 6.280 (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: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -527.448456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.448456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.341887 (E_RNA) where: Base-Base interactions energy: -376.513 where: short stacking energy: -155.570 Base-Backbone interact. energy: -0.283 local terms energy: -158.545236 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 7.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -501.072248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.072248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.586448 (E_RNA) where: Base-Base interactions energy: -357.371 where: short stacking energy: -144.351 Base-Backbone interact. energy: -0.043 local terms energy: -151.172633 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -44.560 Dist. restrs. and SS energy: 7.514 (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: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -476.403359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.403359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.302343 (E_RNA) where: Base-Base interactions energy: -332.310 where: short stacking energy: -148.707 Base-Backbone interact. energy: -0.731 local terms energy: -150.261217 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 6.899 (S_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: 381 Temperature: 1.150000 Total energy: -458.389176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.389176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.893599 (E_RNA) where: Base-Base interactions energy: -320.135 where: short stacking energy: -127.344 Base-Backbone interact. energy: -0.340 local terms energy: -139.417946 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -38.391 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -466.266387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.266387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.333161 (E_RNA) where: Base-Base interactions energy: -325.437 where: short stacking energy: -139.837 Base-Backbone interact. energy: -0.624 local terms energy: -146.271789 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 6.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -445.543328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.543328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.091424 (E_RNA) where: Base-Base interactions energy: -311.502 where: short stacking energy: -136.836 Base-Backbone interact. energy: -0.479 local terms energy: -139.110923 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -29.126 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 5.548 (S_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: 381 Temperature: 1.300000 Total energy: -389.786228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.786228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.405100 (E_RNA) where: Base-Base interactions energy: -263.800 where: short stacking energy: -106.996 Base-Backbone interact. energy: -0.967 local terms energy: -127.637980 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -27.135 Dist. restrs. and SS energy: 2.619 (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: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -392.213934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.213934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.972959 (E_RNA) where: Base-Base interactions energy: -264.649 where: short stacking energy: -114.430 Base-Backbone interact. energy: -0.169 local terms energy: -131.154391 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -528.025268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.025268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.128576 (E_RNA) where: Base-Base interactions energy: -370.464 where: short stacking energy: -158.097 Base-Backbone interact. energy: -0.812 local terms energy: -160.852478 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -32.143 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -20.004 tors. eta vs tors. theta energy: -51.010 Dist. restrs. and SS energy: 4.103 (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: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -522.224235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.224235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.984155 (E_RNA) where: Base-Base interactions energy: -376.374 where: short stacking energy: -159.570 Base-Backbone interact. energy: -0.226 local terms energy: -152.384180 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -47.333 Dist. restrs. and SS energy: 6.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -508.248481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.248481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.063765 (E_RNA) where: Base-Base interactions energy: -361.097 where: short stacking energy: -155.865 Base-Backbone interact. energy: -0.216 local terms energy: -151.750584 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -42.370 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -518.653233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.653233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.598500 (E_RNA) where: Base-Base interactions energy: -371.495 where: short stacking energy: -154.543 Base-Backbone interact. energy: 0.289 local terms energy: -154.393147 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -50.218 Dist. restrs. and SS energy: 6.945 (S_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: 382 Temperature: 1.100000 Total energy: -500.055275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.055275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.738779 (E_RNA) where: Base-Base interactions energy: -349.462 where: short stacking energy: -150.638 Base-Backbone interact. energy: -0.514 local terms energy: -151.763107 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -42.325 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -471.534788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.534788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.454177 (E_RNA) where: Base-Base interactions energy: -330.209 where: short stacking energy: -147.910 Base-Backbone interact. energy: -0.140 local terms energy: -145.105055 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -448.722969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.722969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.896544 (E_RNA) where: Base-Base interactions energy: -310.672 where: short stacking energy: -136.480 Base-Backbone interact. energy: -0.494 local terms energy: -144.730610 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 7.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -439.329364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.329364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.451831 (E_RNA) where: Base-Base interactions energy: -302.647 where: short stacking energy: -112.956 Base-Backbone interact. energy: -0.827 local terms energy: -138.977389 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -380.266207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.266207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.138333 (E_RNA) where: Base-Base interactions energy: -264.706 where: short stacking energy: -121.348 Base-Backbone interact. energy: -0.407 local terms energy: -119.025678 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -29.197 Dist. restrs. and SS energy: 3.872 (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: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -367.376143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.376143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.738534 (E_RNA) where: Base-Base interactions energy: -247.114 where: short stacking energy: -112.586 Base-Backbone interact. energy: -1.011 local terms energy: -124.613568 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -519.251429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.251429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.903098 (E_RNA) where: Base-Base interactions energy: -363.035 where: short stacking energy: -157.221 Base-Backbone interact. energy: 0.416 local terms energy: -164.284172 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 7.652 (S_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: 383 Temperature: 0.950000 Total energy: -516.887123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.887123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.061097 (E_RNA) where: Base-Base interactions energy: -359.788 where: short stacking energy: -144.883 Base-Backbone interact. energy: -0.080 local terms energy: -161.192700 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -44.020 Dist. restrs. and SS energy: 4.174 (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: 2 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -501.169642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.169642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.881433 (E_RNA) where: Base-Base interactions energy: -358.545 where: short stacking energy: -132.668 Base-Backbone interact. energy: -1.172 local terms energy: -147.164440 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -41.192 Dist. restrs. and SS energy: 5.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -510.541115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.541115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.902444 (E_RNA) where: Base-Base interactions energy: -365.510 where: short stacking energy: -138.652 Base-Backbone interact. energy: 0.638 local terms energy: -148.030182 where: bonds (distance) C4'-P energy: -30.464 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 2.361 (S_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: -484.456369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.456369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.877765 (E_RNA) where: Base-Base interactions energy: -326.870 where: short stacking energy: -140.097 Base-Backbone interact. energy: -0.854 local terms energy: -158.154426 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -44.847 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: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -468.470051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.470051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.421384 (E_RNA) where: Base-Base interactions energy: -338.535 where: short stacking energy: -144.593 Base-Backbone interact. energy: -0.641 local terms energy: -135.245562 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -40.196 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -453.182741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.182741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.240969 (E_RNA) where: Base-Base interactions energy: -316.470 where: short stacking energy: -135.717 Base-Backbone interact. energy: -0.437 local terms energy: -143.333054 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 7.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -451.089986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.089986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.835159 (E_RNA) where: Base-Base interactions energy: -319.992 where: short stacking energy: -137.207 Base-Backbone interact. energy: -0.446 local terms energy: -135.396663 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 4.745 (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: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -399.126597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.126597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.079995 (E_RNA) where: Base-Base interactions energy: -261.137 where: short stacking energy: -111.276 Base-Backbone interact. energy: -0.062 local terms energy: -139.880783 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -351.885989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.885989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.796660 (E_RNA) where: Base-Base interactions energy: -230.596 where: short stacking energy: -96.209 Base-Backbone interact. energy: -1.372 local terms energy: -122.828946 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -30.264 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -535.461714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.461714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.477963 (E_RNA) where: Base-Base interactions energy: -393.064 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.449 local terms energy: -147.964557 where: bonds (distance) C4'-P energy: -25.981 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 6.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -520.811316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.811316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.867841 (E_RNA) where: Base-Base interactions energy: -365.404 where: short stacking energy: -140.829 Base-Backbone interact. energy: -0.089 local terms energy: -161.375404 where: bonds (distance) C4'-P energy: -33.046 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -39.121 Dist. restrs. and SS energy: 6.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -526.561787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.561787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.947429 (E_RNA) where: Base-Base interactions energy: -364.627 where: short stacking energy: -154.532 Base-Backbone interact. energy: -0.001 local terms energy: -167.320007 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -52.694 Dist. restrs. and SS energy: 5.386 (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: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -477.634075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.634075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.532939 (E_RNA) where: Base-Base interactions energy: -340.963 where: short stacking energy: -141.146 Base-Backbone interact. energy: -0.205 local terms energy: -139.365354 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 2.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -458.896584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.896584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.420968 (E_RNA) where: Base-Base interactions energy: -319.294 where: short stacking energy: -138.616 Base-Backbone interact. energy: -0.563 local terms energy: -143.563944 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -31.403 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -35.319 Dist. restrs. and SS energy: 4.524 (S_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: -469.083731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.083731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.013144 (E_RNA) where: Base-Base interactions energy: -327.825 where: short stacking energy: -148.398 Base-Backbone interact. energy: -1.089 local terms energy: -142.098636 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 1.929 (S_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: 384 Temperature: 1.200000 Total energy: -450.800070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.800070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.371219 (E_RNA) where: Base-Base interactions energy: -322.095 where: short stacking energy: -132.898 Base-Backbone interact. energy: -0.390 local terms energy: -130.886015 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -402.599941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.599941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.763280 (E_RNA) where: Base-Base interactions energy: -269.380 where: short stacking energy: -121.760 Base-Backbone interact. energy: -0.235 local terms energy: -134.147772 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 1.163 (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: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -371.760573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.760573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.105842 (E_RNA) where: Base-Base interactions energy: -250.483 where: short stacking energy: -110.439 Base-Backbone interact. energy: -0.203 local terms energy: -122.419739 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -26.466 Dist. restrs. and SS energy: 1.345 (S_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: 384 Temperature: 1.350000 Total energy: -384.489228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.489228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.077861 (E_RNA) where: Base-Base interactions energy: -265.466 where: short stacking energy: -116.069 Base-Backbone interact. energy: -2.206 local terms energy: -118.405063 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -36.186 Dist. restrs. and SS energy: 1.589 (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: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -536.052477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.052477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.807890 (E_RNA) where: Base-Base interactions energy: -371.912 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.024 local terms energy: -169.872561 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 5.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -519.689531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.689531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.448353 (E_RNA) where: Base-Base interactions energy: -366.170 where: short stacking energy: -167.723 Base-Backbone interact. energy: -0.009 local terms energy: -159.268947 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -514.452098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.452098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.772682 (E_RNA) where: Base-Base interactions energy: -357.848 where: short stacking energy: -146.079 Base-Backbone interact. energy: -0.760 local terms energy: -163.165257 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 7.321 (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: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -478.335520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.335520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.566216 (E_RNA) where: Base-Base interactions energy: -330.409 where: short stacking energy: -146.459 Base-Backbone interact. energy: -0.661 local terms energy: -155.495399 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -43.452 Dist. restrs. and SS energy: 8.231 (S_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: -472.520428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.520428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.536833 (E_RNA) where: Base-Base interactions energy: -336.305 where: short stacking energy: -134.785 Base-Backbone interact. energy: 0.337 local terms energy: -141.568327 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 5.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -487.768806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.768806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.148541 (E_RNA) where: Base-Base interactions energy: -342.067 where: short stacking energy: -136.810 Base-Backbone interact. energy: -0.092 local terms energy: -149.989216 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -469.940552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.940552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.167205 (E_RNA) where: Base-Base interactions energy: -325.056 where: short stacking energy: -137.249 Base-Backbone interact. energy: -0.631 local terms energy: -147.479903 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 3.227 (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: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -414.987809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.987809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.389229 (E_RNA) where: Base-Base interactions energy: -298.645 where: short stacking energy: -130.870 Base-Backbone interact. energy: -0.190 local terms energy: -117.554837 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -375.276361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.276361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.649044 (E_RNA) where: Base-Base interactions energy: -264.489 where: short stacking energy: -107.279 Base-Backbone interact. energy: -0.594 local terms energy: -111.565551 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -23.012 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -390.018686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.018686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.597810 (E_RNA) where: Base-Base interactions energy: -261.207 where: short stacking energy: -105.680 Base-Backbone interact. energy: -0.114 local terms energy: -131.276972 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -29.713 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 2.579 (S_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: 386 Temperature: 0.900000 Total energy: -542.779755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.779755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.646806 (E_RNA) where: Base-Base interactions energy: -380.509 where: short stacking energy: -166.497 Base-Backbone interact. energy: -0.134 local terms energy: -170.003594 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -28.106 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 7.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -524.236153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.236153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.331241 (E_RNA) where: Base-Base interactions energy: -367.371 where: short stacking energy: -161.548 Base-Backbone interact. energy: -0.001 local terms energy: -162.959793 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -51.577 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -518.678697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.678697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.847162 (E_RNA) where: Base-Base interactions energy: -367.753 where: short stacking energy: -160.641 Base-Backbone interact. energy: -0.141 local terms energy: -158.952733 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 8.168 (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: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -484.115833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.115833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.254393 (E_RNA) where: Base-Base interactions energy: -335.372 where: short stacking energy: -145.813 Base-Backbone interact. energy: 1.047 local terms energy: -154.929257 where: bonds (distance) C4'-P energy: -32.334 bonds (distance) P-C4' energy: -30.631 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -43.035 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -486.374851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.374851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.596600 (E_RNA) where: Base-Base interactions energy: -340.294 where: short stacking energy: -140.416 Base-Backbone interact. energy: -0.003 local terms energy: -151.300206 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -41.016 Dist. restrs. and SS energy: 5.222 (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: 386 Temperature: 1.150000 Total energy: -467.952184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.952184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.142233 (E_RNA) where: Base-Base interactions energy: -328.286 where: short stacking energy: -140.230 Base-Backbone interact. energy: -0.081 local terms energy: -145.775340 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 6.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -484.684144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.684144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.175581 (E_RNA) where: Base-Base interactions energy: -337.363 where: short stacking energy: -141.321 Base-Backbone interact. energy: -0.529 local terms energy: -152.283513 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 5.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -425.342550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.342550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.754849 (E_RNA) where: Base-Base interactions energy: -294.580 where: short stacking energy: -133.599 Base-Backbone interact. energy: -0.846 local terms energy: -132.328447 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 2.412 (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: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -382.994751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.994751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.400528 (E_RNA) where: Base-Base interactions energy: -262.880 where: short stacking energy: -111.779 Base-Backbone interact. energy: -1.016 local terms energy: -121.504511 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 2.406 (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: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -375.454964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.454964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.345925 (E_RNA) where: Base-Base interactions energy: -262.711 where: short stacking energy: -108.407 Base-Backbone interact. energy: 1.116 local terms energy: -114.751157 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -541.773030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.773030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.341871 (E_RNA) where: Base-Base interactions energy: -380.880 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.371 local terms energy: -167.091000 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -48.468 Dist. restrs. and SS energy: 6.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -533.880751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.880751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.327589 (E_RNA) where: Base-Base interactions energy: -378.859 where: short stacking energy: -148.926 Base-Backbone interact. energy: -0.087 local terms energy: -159.381384 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 4.447 (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: 387 Temperature: 1.000000 Total energy: -521.794053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.794053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.387896 (E_RNA) where: Base-Base interactions energy: -374.069 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.584 local terms energy: -152.734413 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -497.555566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.555566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.000149 (E_RNA) where: Base-Base interactions energy: -342.284 where: short stacking energy: -145.302 Base-Backbone interact. energy: -0.958 local terms energy: -159.757989 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -24.038 tors. eta vs tors. theta energy: -45.819 Dist. restrs. and SS energy: 5.445 (S_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: -485.211462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.211462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.252984 (E_RNA) where: Base-Base interactions energy: -338.889 where: short stacking energy: -154.141 Base-Backbone interact. energy: -0.345 local terms energy: -152.019370 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -488.298492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.298492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.735502 (E_RNA) where: Base-Base interactions energy: -360.067 where: short stacking energy: -146.845 Base-Backbone interact. energy: -0.176 local terms energy: -136.492167 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 8.437 (S_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: 387 Temperature: 1.200000 Total energy: -468.129826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.129826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.298033 (E_RNA) where: Base-Base interactions energy: -334.288 where: short stacking energy: -141.481 Base-Backbone interact. energy: -0.119 local terms energy: -142.891242 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 9.168 (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: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -419.746319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.746319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.396302 (E_RNA) where: Base-Base interactions energy: -298.703 where: short stacking energy: -127.235 Base-Backbone interact. energy: -0.954 local terms energy: -121.739054 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 1.650 (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: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -373.399246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.399246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.374024 (E_RNA) where: Base-Base interactions energy: -255.178 where: short stacking energy: -105.436 Base-Backbone interact. energy: -0.209 local terms energy: -120.986563 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -27.038 Dist. restrs. and SS energy: 2.975 (S_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: 387 Temperature: 1.350000 Total energy: -391.664411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.664411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.690416 (E_RNA) where: Base-Base interactions energy: -254.688 where: short stacking energy: -110.561 Base-Backbone interact. energy: -0.123 local terms energy: -138.880071 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -554.658255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.658255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.517394 (E_RNA) where: Base-Base interactions energy: -394.368 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.669 local terms energy: -164.480274 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -32.184 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 4.859 (S_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: 388 Temperature: 0.950000 Total energy: -528.917983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.917983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.729701 (E_RNA) where: Base-Base interactions energy: -370.529 where: short stacking energy: -153.023 Base-Backbone interact. energy: -0.116 local terms energy: -163.084736 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -32.416 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 4.812 (S_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: 388 Temperature: 1.000000 Total energy: -518.280319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.280319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.997173 (E_RNA) where: Base-Base interactions energy: -371.617 where: short stacking energy: -150.088 Base-Backbone interact. energy: -0.356 local terms energy: -151.024466 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -41.543 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -483.086332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.086332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.975086 (E_RNA) where: Base-Base interactions energy: -330.499 where: short stacking energy: -148.442 Base-Backbone interact. energy: -0.002 local terms energy: -160.473680 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -45.694 Dist. restrs. and SS energy: 7.889 (S_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: 388 Temperature: 1.100000 Total energy: -502.903592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.903592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.004908 (E_RNA) where: Base-Base interactions energy: -360.058 where: short stacking energy: -147.135 Base-Backbone interact. energy: -0.257 local terms energy: -147.690162 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -44.061 Dist. restrs. and SS energy: 5.101 (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: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -464.934880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.934880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.399953 (E_RNA) where: Base-Base interactions energy: -322.223 where: short stacking energy: -149.360 Base-Backbone interact. energy: -0.009 local terms energy: -149.168674 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -41.017 Dist. restrs. and SS energy: 6.465 (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: 3 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -433.285209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.285209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.538627 (E_RNA) where: Base-Base interactions energy: -308.425 where: short stacking energy: -127.064 Base-Backbone interact. energy: -0.398 local terms energy: -125.714996 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -21.787 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -32.110 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: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -440.091906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.091906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.520073 (E_RNA) where: Base-Base interactions energy: -312.116 where: short stacking energy: -140.500 Base-Backbone interact. energy: -0.356 local terms energy: -135.047470 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 7.428 (S_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: 388 Temperature: 1.300000 Total energy: -382.954177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.954177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.164864 (E_RNA) where: Base-Base interactions energy: -261.447 where: short stacking energy: -108.681 Base-Backbone interact. energy: 1.861 local terms energy: -126.578980 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 3.211 (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: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -378.441049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.441049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.097838 (E_RNA) where: Base-Base interactions energy: -254.181 where: short stacking energy: -120.952 Base-Backbone interact. energy: -0.653 local terms energy: -125.263351 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -535.494885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.494885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.398983 (E_RNA) where: Base-Base interactions energy: -372.291 where: short stacking energy: -160.718 Base-Backbone interact. energy: -0.012 local terms energy: -170.096326 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -32.534 flat angles C4'-P-C4' energy: -36.972 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 6.904 (S_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: 389 Temperature: 0.950000 Total energy: -521.332340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.332340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.062920 (E_RNA) where: Base-Base interactions energy: -368.315 where: short stacking energy: -156.895 Base-Backbone interact. energy: -0.391 local terms energy: -159.356828 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 6.731 (S_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: 389 Temperature: 1.000000 Total energy: -505.676875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.676875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.210227 (E_RNA) where: Base-Base interactions energy: -368.049 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.444 local terms energy: -143.717194 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 6.533 (S_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: 389 Temperature: 1.050000 Total energy: -510.995814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.995814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.608193 (E_RNA) where: Base-Base interactions energy: -370.504 where: short stacking energy: -154.167 Base-Backbone interact. energy: -0.103 local terms energy: -147.001433 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 6.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -489.665946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.665946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.880367 (E_RNA) where: Base-Base interactions energy: -351.256 where: short stacking energy: -144.452 Base-Backbone interact. energy: -0.626 local terms energy: -141.998174 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 4.214 (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: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -450.129378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.129378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.073101 (E_RNA) where: Base-Base interactions energy: -321.510 where: short stacking energy: -124.911 Base-Backbone interact. energy: -0.248 local terms energy: -132.315277 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -23.089 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -411.973355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.973355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.034762 (E_RNA) where: Base-Base interactions energy: -294.878 where: short stacking energy: -130.602 Base-Backbone interact. energy: -0.284 local terms energy: -118.872877 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 2.061 (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: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -374.691791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.691791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.310585 (E_RNA) where: Base-Base interactions energy: -254.189 where: short stacking energy: -102.722 Base-Backbone interact. energy: 1.839 local terms energy: -125.960428 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -429.900611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.900611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.402035 (E_RNA) where: Base-Base interactions energy: -287.096 where: short stacking energy: -131.581 Base-Backbone interact. energy: 0.785 local terms energy: -145.090732 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 1.501 (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: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -392.608096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.608096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.101134 (E_RNA) where: Base-Base interactions energy: -268.769 where: short stacking energy: -114.165 Base-Backbone interact. energy: -0.130 local terms energy: -125.202380 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 1.493 (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: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -530.497084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.497084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.260417 (E_RNA) where: Base-Base interactions energy: -383.391 where: short stacking energy: -158.677 Base-Backbone interact. energy: 0.923 local terms energy: -153.792748 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -45.782 Dist. restrs. and SS energy: 5.763 (S_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: 390 Temperature: 0.950000 Total energy: -530.647775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.647775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.571408 (E_RNA) where: Base-Base interactions energy: -388.037 where: short stacking energy: -166.091 Base-Backbone interact. energy: 0.316 local terms energy: -147.850203 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -43.310 Dist. restrs. and SS energy: 4.924 (S_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: 390 Temperature: 1.000000 Total energy: -527.106202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.106202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.949033 (E_RNA) where: Base-Base interactions energy: -366.478 where: short stacking energy: -157.640 Base-Backbone interact. energy: -0.470 local terms energy: -167.000619 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -514.802624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.802624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.152019 (E_RNA) where: Base-Base interactions energy: -368.370 where: short stacking energy: -163.007 Base-Backbone interact. energy: 0.559 local terms energy: -153.341563 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -46.640 Dist. restrs. and SS energy: 6.349 (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: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -475.005634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.005634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.611918 (E_RNA) where: Base-Base interactions energy: -342.607 where: short stacking energy: -146.001 Base-Backbone interact. energy: -0.463 local terms energy: -136.542038 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 4.606 (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: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -467.007138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.007138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.907147 (E_RNA) where: Base-Base interactions energy: -321.864 where: short stacking energy: -135.149 Base-Backbone interact. energy: -0.054 local terms energy: -150.989242 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -39.470 Dist. restrs. and SS energy: 5.900 (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: 390 Temperature: 1.200000 Total energy: -405.666673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.666673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.052081 (E_RNA) where: Base-Base interactions energy: -265.718 where: short stacking energy: -121.473 Base-Backbone interact. energy: -0.933 local terms energy: -141.401354 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: 2.385 (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: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -429.738582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.738582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.055852 (E_RNA) where: Base-Base interactions energy: -303.529 where: short stacking energy: -112.140 Base-Backbone interact. energy: 0.069 local terms energy: -129.595324 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 3.317 (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: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -435.769569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.769569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.034793 (E_RNA) where: Base-Base interactions energy: -302.973 where: short stacking energy: -117.372 Base-Backbone interact. energy: 1.415 local terms energy: -138.476805 where: bonds (distance) C4'-P energy: -29.821 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -368.206720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.206720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.603119 (E_RNA) where: Base-Base interactions energy: -264.374 where: short stacking energy: -101.709 Base-Backbone interact. energy: -0.531 local terms energy: -106.698479 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -4.468 tors. eta vs tors. theta energy: -33.255 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -530.302092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.302092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.604381 (E_RNA) where: Base-Base interactions energy: -379.312 where: short stacking energy: -159.903 Base-Backbone interact. energy: -0.491 local terms energy: -157.801722 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -32.436 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 7.302 (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: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -522.758702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.758702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.848159 (E_RNA) where: Base-Base interactions energy: -366.387 where: short stacking energy: -153.932 Base-Backbone interact. energy: -0.634 local terms energy: -162.826974 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -506.245090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.245090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.192975 (E_RNA) where: Base-Base interactions energy: -350.612 where: short stacking energy: -148.986 Base-Backbone interact. energy: -0.842 local terms energy: -161.738734 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -51.189 Dist. restrs. and SS energy: 6.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -492.192929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.192929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.763863 (E_RNA) where: Base-Base interactions energy: -343.313 where: short stacking energy: -143.735 Base-Backbone interact. energy: -0.976 local terms energy: -151.474776 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -44.818 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -493.130331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.130331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.237926 (E_RNA) where: Base-Base interactions energy: -351.226 where: short stacking energy: -144.865 Base-Backbone interact. energy: 1.578 local terms energy: -150.589169 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -460.677904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.677904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.373445 (E_RNA) where: Base-Base interactions energy: -333.815 where: short stacking energy: -145.703 Base-Backbone interact. energy: -0.391 local terms energy: -133.167368 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 6.696 (S_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: 391 Temperature: 1.200000 Total energy: -418.998382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.998382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.918111 (E_RNA) where: Base-Base interactions energy: -291.453 where: short stacking energy: -119.843 Base-Backbone interact. energy: -0.680 local terms energy: -131.784851 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 4.920 (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: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -454.642311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.642311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.506519 (E_RNA) where: Base-Base interactions energy: -317.120 where: short stacking energy: -142.598 Base-Backbone interact. energy: -0.114 local terms energy: -144.273179 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -38.457 Dist. restrs. and SS energy: 6.864 (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: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -372.787269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.787269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.309524 (E_RNA) where: Base-Base interactions energy: -267.569 where: short stacking energy: -102.864 Base-Backbone interact. energy: 4.489 local terms energy: -114.229315 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -24.455 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -360.751102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.751102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.441247 (E_RNA) where: Base-Base interactions energy: -254.855 where: short stacking energy: -113.323 Base-Backbone interact. energy: 0.419 local terms energy: -108.004913 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -30.157 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -539.833394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.833394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.945851 (E_RNA) where: Base-Base interactions energy: -377.193 where: short stacking energy: -157.419 Base-Backbone interact. energy: -0.236 local terms energy: -167.516052 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 5.112 (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: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -508.163663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.163663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.896806 (E_RNA) where: Base-Base interactions energy: -363.316 where: short stacking energy: -158.053 Base-Backbone interact. energy: -0.239 local terms energy: -151.342188 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -45.277 Dist. restrs. and SS energy: 6.733 (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: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -510.005656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.005656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.788570 (E_RNA) where: Base-Base interactions energy: -359.657 where: short stacking energy: -154.884 Base-Backbone interact. energy: -0.214 local terms energy: -155.917284 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -44.563 Dist. restrs. and SS energy: 5.783 (S_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: 392 Temperature: 1.050000 Total energy: -513.132956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.132956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.343111 (E_RNA) where: Base-Base interactions energy: -353.625 where: short stacking energy: -169.215 Base-Backbone interact. energy: -0.004 local terms energy: -164.713981 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -50.259 Dist. restrs. and SS energy: 5.210 (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: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -468.130718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.130718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.159529 (E_RNA) where: Base-Base interactions energy: -330.205 where: short stacking energy: -138.439 Base-Backbone interact. energy: -0.301 local terms energy: -144.654051 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -476.357541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.357541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.339847 (E_RNA) where: Base-Base interactions energy: -323.255 where: short stacking energy: -136.039 Base-Backbone interact. energy: -0.045 local terms energy: -160.039686 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -33.919 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 6.982 (S_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: 392 Temperature: 1.200000 Total energy: -434.243266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.243266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.605895 (E_RNA) where: Base-Base interactions energy: -308.064 where: short stacking energy: -133.983 Base-Backbone interact. energy: -0.373 local terms energy: -130.168910 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 4.363 (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: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -406.642083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.642083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.846438 (E_RNA) where: Base-Base interactions energy: -283.478 where: short stacking energy: -128.233 Base-Backbone interact. energy: -0.434 local terms energy: -124.933889 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -33.757 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -374.336555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.336555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.351440 (E_RNA) where: Base-Base interactions energy: -255.261 where: short stacking energy: -110.276 Base-Backbone interact. energy: -0.008 local terms energy: -121.082563 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -361.060411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.060411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.319917 (E_RNA) where: Base-Base interactions energy: -236.104 where: short stacking energy: -110.717 Base-Backbone interact. energy: -0.880 local terms energy: -127.335591 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -535.341485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.341485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.792911 (E_RNA) where: Base-Base interactions energy: -378.419 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.108 local terms energy: -162.265552 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 5.451 (S_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: 393 Temperature: 0.950000 Total energy: -525.962128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.962128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.060422 (E_RNA) where: Base-Base interactions energy: -368.080 where: short stacking energy: -150.116 Base-Backbone interact. energy: -0.382 local terms energy: -163.598360 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -33.671 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -42.198 Dist. restrs. and SS energy: 6.098 (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: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -510.843242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.843242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.221000 (E_RNA) where: Base-Base interactions energy: -369.081 where: short stacking energy: -147.306 Base-Backbone interact. energy: -1.191 local terms energy: -146.948609 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -492.439541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.439541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.892111 (E_RNA) where: Base-Base interactions energy: -341.673 where: short stacking energy: -154.688 Base-Backbone interact. energy: -0.685 local terms energy: -158.534128 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -43.630 Dist. restrs. and SS energy: 8.453 (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: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -484.754350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.754350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.464647 (E_RNA) where: Base-Base interactions energy: -346.020 where: short stacking energy: -150.013 Base-Backbone interact. energy: -0.009 local terms energy: -145.436294 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -45.933 Dist. restrs. and SS energy: 6.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -472.496868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.496868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.241478 (E_RNA) where: Base-Base interactions energy: -323.417 where: short stacking energy: -141.971 Base-Backbone interact. energy: 0.135 local terms energy: -154.959509 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -45.868 Dist. restrs. and SS energy: 5.745 (S_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: 393 Temperature: 1.200000 Total energy: -440.344634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.344634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.671113 (E_RNA) where: Base-Base interactions energy: -309.449 where: short stacking energy: -138.077 Base-Backbone interact. energy: -0.960 local terms energy: -131.262710 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 1.326 (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: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -401.461050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.461050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.378262 (E_RNA) where: Base-Base interactions energy: -279.509 where: short stacking energy: -113.640 Base-Backbone interact. energy: 0.238 local terms energy: -123.107475 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -23.361 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: 9, replica: 3 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -374.727084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.727084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.115782 (E_RNA) where: Base-Base interactions energy: -263.059 where: short stacking energy: -117.550 Base-Backbone interact. energy: -0.777 local terms energy: -117.279409 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 6.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -345.785586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.785586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.394276 (E_RNA) where: Base-Base interactions energy: -244.986 where: short stacking energy: -100.567 Base-Backbone interact. energy: 0.424 local terms energy: -102.831905 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -25.813 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -531.329953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.329953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.678309 (E_RNA) where: Base-Base interactions energy: -378.441 where: short stacking energy: -157.661 Base-Backbone interact. energy: -1.473 local terms energy: -157.765196 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -46.243 Dist. restrs. and SS energy: 6.348 (S_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: 394 Temperature: 0.950000 Total energy: -529.581285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.581285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.702876 (E_RNA) where: Base-Base interactions energy: -375.910 where: short stacking energy: -149.601 Base-Backbone interact. energy: -0.510 local terms energy: -158.282685 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -24.533 tors. eta vs tors. theta energy: -43.562 Dist. restrs. and SS energy: 5.122 (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: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -516.524212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.524212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.666104 (E_RNA) where: Base-Base interactions energy: -362.110 where: short stacking energy: -153.641 Base-Backbone interact. energy: -0.629 local terms energy: -159.926488 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -48.804 Dist. restrs. and SS energy: 6.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -505.483408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.483408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.866789 (E_RNA) where: Base-Base interactions energy: -359.362 where: short stacking energy: -140.535 Base-Backbone interact. energy: -0.269 local terms energy: -149.235488 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -26.003 tors. eta vs tors. theta energy: -36.892 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -481.909898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.909898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.066465 (E_RNA) where: Base-Base interactions energy: -340.068 where: short stacking energy: -140.637 Base-Backbone interact. energy: -0.005 local terms energy: -148.993431 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 7.157 (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: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -470.291347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.291347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.400756 (E_RNA) where: Base-Base interactions energy: -329.723 where: short stacking energy: -139.428 Base-Backbone interact. energy: -0.126 local terms energy: -144.551543 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -37.212 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: 7, replica: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -448.308861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.308861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.532474 (E_RNA) where: Base-Base interactions energy: -321.908 where: short stacking energy: -134.869 Base-Backbone interact. energy: -0.473 local terms energy: -128.150841 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 2.224 (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: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -405.015963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.015963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.763282 (E_RNA) where: Base-Base interactions energy: -284.210 where: short stacking energy: -110.512 Base-Backbone interact. energy: -1.753 local terms energy: -120.800068 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -31.158 Dist. restrs. and SS energy: 1.747 (S_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: 394 Temperature: 1.300000 Total energy: -407.982282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.982282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.543981 (E_RNA) where: Base-Base interactions energy: -295.056 where: short stacking energy: -122.290 Base-Backbone interact. energy: 0.820 local terms energy: -115.308443 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 1.562 (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: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -405.375892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.375892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.676034 (E_RNA) where: Base-Base interactions energy: -291.172 where: short stacking energy: -106.864 Base-Backbone interact. energy: -0.199 local terms energy: -118.305633 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 4.300 (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: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -531.611144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.611144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.174394 (E_RNA) where: Base-Base interactions energy: -361.210 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.777 local terms energy: -175.188029 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -34.202 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -517.987415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.987415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.976184 (E_RNA) where: Base-Base interactions energy: -363.734 where: short stacking energy: -154.774 Base-Backbone interact. energy: -0.047 local terms energy: -161.195575 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 6.989 (S_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: 395 Temperature: 1.000000 Total energy: -515.834119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.834119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.924801 (E_RNA) where: Base-Base interactions energy: -373.708 where: short stacking energy: -152.915 Base-Backbone interact. energy: -0.336 local terms energy: -147.880820 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -42.768 Dist. restrs. and SS energy: 6.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -499.489202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.489202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.935399 (E_RNA) where: Base-Base interactions energy: -360.410 where: short stacking energy: -149.633 Base-Backbone interact. energy: -0.065 local terms energy: -144.460938 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -485.448098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.448098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.135166 (E_RNA) where: Base-Base interactions energy: -343.244 where: short stacking energy: -144.351 Base-Backbone interact. energy: -0.528 local terms energy: -146.363948 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -32.552 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -450.368758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.368758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.433854 (E_RNA) where: Base-Base interactions energy: -313.547 where: short stacking energy: -134.651 Base-Backbone interact. energy: -0.385 local terms energy: -137.501810 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -467.160433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.160433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.589833 (E_RNA) where: Base-Base interactions energy: -322.956 where: short stacking energy: -139.196 Base-Backbone interact. energy: -0.336 local terms energy: -150.297778 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -44.001 Dist. restrs. and SS energy: 6.429 (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: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -411.340702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.340702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.462452 (E_RNA) where: Base-Base interactions energy: -285.695 where: short stacking energy: -118.413 Base-Backbone interact. energy: -0.055 local terms energy: -127.712311 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -8.847 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -383.254882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.254882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.612167 (E_RNA) where: Base-Base interactions energy: -261.784 where: short stacking energy: -106.077 Base-Backbone interact. energy: -0.938 local terms energy: -121.890202 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -17.783 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -394.726292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.726292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.097247 (E_RNA) where: Base-Base interactions energy: -275.942 where: short stacking energy: -112.366 Base-Backbone interact. energy: -0.410 local terms energy: -125.744979 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -24.805 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 7.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -529.593166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.593166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.092312 (E_RNA) where: Base-Base interactions energy: -361.705 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.587 local terms energy: -172.799598 where: bonds (distance) C4'-P energy: -32.397 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -37.744 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 5.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -524.893282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.893282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.638798 (E_RNA) where: Base-Base interactions energy: -362.906 where: short stacking energy: -142.237 Base-Backbone interact. energy: -0.111 local terms energy: -166.621690 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -36.015 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 4.746 (S_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: 396 Temperature: 1.000000 Total energy: -521.167397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.167397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.498002 (E_RNA) where: Base-Base interactions energy: -365.293 where: short stacking energy: -139.269 Base-Backbone interact. energy: -0.140 local terms energy: -161.065628 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -45.500 Dist. restrs. and SS energy: 5.331 (S_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: 396 Temperature: 1.050000 Total energy: -511.170318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.170318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.130862 (E_RNA) where: Base-Base interactions energy: -350.204 where: short stacking energy: -139.145 Base-Backbone interact. energy: -0.454 local terms energy: -166.473511 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -43.605 Dist. restrs. and SS energy: 5.961 (S_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: 396 Temperature: 1.100000 Total energy: -469.171376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.171376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.193659 (E_RNA) where: Base-Base interactions energy: -325.767 where: short stacking energy: -142.211 Base-Backbone interact. energy: -0.146 local terms energy: -146.280932 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -479.449158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.449158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.005080 (E_RNA) where: Base-Base interactions energy: -333.888 where: short stacking energy: -144.569 Base-Backbone interact. energy: 0.186 local terms energy: -152.303818 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -42.318 Dist. restrs. and SS energy: 6.556 (S_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: 396 Temperature: 1.200000 Total energy: -459.271472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.271472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.326485 (E_RNA) where: Base-Base interactions energy: -319.702 where: short stacking energy: -141.028 Base-Backbone interact. energy: 0.161 local terms energy: -144.785378 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -417.614555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.614555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.244330 (E_RNA) where: Base-Base interactions energy: -304.018 where: short stacking energy: -128.502 Base-Backbone interact. energy: -0.373 local terms energy: -120.853155 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 7.630 (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: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -422.279353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.279353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.649058 (E_RNA) where: Base-Base interactions energy: -300.607 where: short stacking energy: -120.705 Base-Backbone interact. energy: -0.680 local terms energy: -122.361826 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -389.562747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.562747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.040601 (E_RNA) where: Base-Base interactions energy: -262.892 where: short stacking energy: -110.819 Base-Backbone interact. energy: 0.309 local terms energy: -131.457712 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -29.659 Dist. restrs. and SS energy: 4.478 (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: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -524.424558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.424558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.778318 (E_RNA) where: Base-Base interactions energy: -367.661 where: short stacking energy: -159.857 Base-Backbone interact. energy: -0.419 local terms energy: -162.697570 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -34.918 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 6.354 (S_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: 397 Temperature: 0.950000 Total energy: -522.793548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.793548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.691543 (E_RNA) where: Base-Base interactions energy: -364.720 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.348 local terms energy: -163.623564 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -49.328 Dist. restrs. and SS energy: 5.898 (S_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: -531.082923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.082923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.075531 (E_RNA) where: Base-Base interactions energy: -387.725 where: short stacking energy: -151.442 Base-Backbone interact. energy: 1.725 local terms energy: -147.076322 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 1.993 (S_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: 397 Temperature: 1.050000 Total energy: -504.726509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.726509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.293886 (E_RNA) where: Base-Base interactions energy: -362.657 where: short stacking energy: -153.388 Base-Backbone interact. energy: -0.200 local terms energy: -147.436829 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 5.567 (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: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -481.774595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.774595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.972843 (E_RNA) where: Base-Base interactions energy: -342.558 where: short stacking energy: -154.203 Base-Backbone interact. energy: -0.048 local terms energy: -145.367192 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -45.907 Dist. restrs. and SS energy: 6.198 (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: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -457.840238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.840238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.573874 (E_RNA) where: Base-Base interactions energy: -327.586 where: short stacking energy: -133.419 Base-Backbone interact. energy: -0.683 local terms energy: -137.304290 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 7.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -463.551185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.551185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.320847 (E_RNA) where: Base-Base interactions energy: -349.580 where: short stacking energy: -138.886 Base-Backbone interact. energy: -0.087 local terms energy: -118.653467 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -43.215 Dist. restrs. and SS energy: 4.770 (S_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: 397 Temperature: 1.250000 Total energy: -432.698947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.698947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.484632 (E_RNA) where: Base-Base interactions energy: -310.523 where: short stacking energy: -130.867 Base-Backbone interact. energy: -0.209 local terms energy: -129.752810 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -37.028 Dist. restrs. and SS energy: 7.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -385.801361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.801361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.950665 (E_RNA) where: Base-Base interactions energy: -287.144 where: short stacking energy: -105.096 Base-Backbone interact. energy: -0.734 local terms energy: -99.073176 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -25.498 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -385.181621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.181621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.125672 (E_RNA) where: Base-Base interactions energy: -249.477 where: short stacking energy: -99.889 Base-Backbone interact. energy: -0.540 local terms energy: -136.108837 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -29.426 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -538.965365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.965365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.654158 (E_RNA) where: Base-Base interactions energy: -365.991 where: short stacking energy: -160.605 Base-Backbone interact. energy: -1.080 local terms energy: -178.583922 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -38.023 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 6.689 (S_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: 398 Temperature: 0.950000 Total energy: -520.211984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.211984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.070304 (E_RNA) where: Base-Base interactions energy: -366.343 where: short stacking energy: -162.529 Base-Backbone interact. energy: -0.941 local terms energy: -158.786941 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 5.858 (S_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: 398 Temperature: 1.000000 Total energy: -521.933508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.933508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.827950 (E_RNA) where: Base-Base interactions energy: -377.516 where: short stacking energy: -157.012 Base-Backbone interact. energy: 2.317 local terms energy: -152.629316 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -35.316 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -40.922 Dist. restrs. and SS energy: 5.894 (S_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: 398 Temperature: 1.050000 Total energy: -501.280130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.280130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.193240 (E_RNA) where: Base-Base interactions energy: -358.813 where: short stacking energy: -160.983 Base-Backbone interact. energy: -1.024 local terms energy: -150.355656 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 8.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -474.780370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.780370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.890127 (E_RNA) where: Base-Base interactions energy: -328.617 where: short stacking energy: -141.799 Base-Backbone interact. energy: -0.119 local terms energy: -153.154370 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -26.483 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 7.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -477.494861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.494861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.649963 (E_RNA) where: Base-Base interactions energy: -339.128 where: short stacking energy: -146.391 Base-Backbone interact. energy: -0.169 local terms energy: -144.353663 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -26.193 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 6.155 (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: 398 Temperature: 1.200000 Total energy: -423.609988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.609988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.201490 (E_RNA) where: Base-Base interactions energy: -291.599 where: short stacking energy: -123.401 Base-Backbone interact. energy: -0.451 local terms energy: -134.151893 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -39.180 Dist. restrs. and SS energy: 2.592 (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: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -394.259976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.259976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.321907 (E_RNA) where: Base-Base interactions energy: -269.371 where: short stacking energy: -116.991 Base-Backbone interact. energy: -0.421 local terms energy: -126.529433 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -376.926101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.926101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.544517 (E_RNA) where: Base-Base interactions energy: -264.206 where: short stacking energy: -118.003 Base-Backbone interact. energy: -0.357 local terms energy: -114.980809 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -19.956 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -368.397108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.397108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.021830 (E_RNA) where: Base-Base interactions energy: -248.320 where: short stacking energy: -105.892 Base-Backbone interact. energy: -0.167 local terms energy: -122.534944 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -24.360 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -541.908265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.908265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.643100 (E_RNA) where: Base-Base interactions energy: -379.016 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.436 local terms energy: -168.191784 where: bonds (distance) C4'-P energy: -31.020 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -52.810 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -533.953961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.953961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.500027 (E_RNA) where: Base-Base interactions energy: -380.262 where: short stacking energy: -156.854 Base-Backbone interact. energy: -0.086 local terms energy: -161.151965 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -46.596 Dist. restrs. and SS energy: 7.546 (S_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: 399 Temperature: 1.000000 Total energy: -509.101175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.101175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.611959 (E_RNA) where: Base-Base interactions energy: -356.452 where: short stacking energy: -161.694 Base-Backbone interact. energy: -0.028 local terms energy: -159.132465 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -43.820 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -486.685381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.685381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.730930 (E_RNA) where: Base-Base interactions energy: -339.873 where: short stacking energy: -150.503 Base-Backbone interact. energy: -0.181 local terms energy: -150.677037 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -500.363665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.363665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.407935 (E_RNA) where: Base-Base interactions energy: -349.100 where: short stacking energy: -143.970 Base-Backbone interact. energy: -0.236 local terms energy: -156.071568 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -464.310359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.310359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.248936 (E_RNA) where: Base-Base interactions energy: -313.273 where: short stacking energy: -137.495 Base-Backbone interact. energy: -0.134 local terms energy: -154.841925 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -38.972 Dist. restrs. and SS energy: 3.939 (S_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: 399 Temperature: 1.200000 Total energy: -441.787929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.787929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.837308 (E_RNA) where: Base-Base interactions energy: -294.694 where: short stacking energy: -130.403 Base-Backbone interact. energy: -0.423 local terms energy: -148.720786 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -383.873196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.873196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.839463 (E_RNA) where: Base-Base interactions energy: -257.300 where: short stacking energy: -111.151 Base-Backbone interact. energy: -0.468 local terms energy: -129.071839 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 2.966 (S_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: 399 Temperature: 1.300000 Total energy: -381.656741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.656741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.886738 (E_RNA) where: Base-Base interactions energy: -271.452 where: short stacking energy: -131.413 Base-Backbone interact. energy: 0.403 local terms energy: -117.837602 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 7.230 (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: 399 Temperature: 1.350000 Total energy: -347.677630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.677630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.036896 (E_RNA) where: Base-Base interactions energy: -260.730 where: short stacking energy: -107.063 Base-Backbone interact. energy: -0.445 local terms energy: -92.862200 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -9.197 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -17.919 Dist. restrs. and SS energy: 6.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -542.348230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.348230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.633867 (E_RNA) where: Base-Base interactions energy: -383.385 where: short stacking energy: -169.902 Base-Backbone interact. energy: -0.900 local terms energy: -165.348928 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -52.519 Dist. restrs. and SS energy: 7.286 (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: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -516.167738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.167738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.399203 (E_RNA) where: Base-Base interactions energy: -374.918 where: short stacking energy: -150.599 Base-Backbone interact. energy: -0.006 local terms energy: -147.474878 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 6.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -504.400654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.400654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.851255 (E_RNA) where: Base-Base interactions energy: -349.820 where: short stacking energy: -146.673 Base-Backbone interact. energy: -0.631 local terms energy: -158.399960 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 4.451 (S_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: 400 Temperature: 1.050000 Total energy: -474.987915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.987915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.983080 (E_RNA) where: Base-Base interactions energy: -338.192 where: short stacking energy: -149.991 Base-Backbone interact. energy: -0.421 local terms energy: -143.369428 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -40.919 Dist. restrs. and SS energy: 6.995 (S_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: 400 Temperature: 1.100000 Total energy: -478.077907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.077907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.053012 (E_RNA) where: Base-Base interactions energy: -334.060 where: short stacking energy: -142.946 Base-Backbone interact. energy: -0.975 local terms energy: -150.018966 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -45.061 Dist. restrs. and SS energy: 6.975 (S_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: 400 Temperature: 1.150000 Total energy: -474.777400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.777400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.999419 (E_RNA) where: Base-Base interactions energy: -344.132 where: short stacking energy: -140.290 Base-Backbone interact. energy: -0.400 local terms energy: -134.467118 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -13.308 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 4.222 (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: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -428.269915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.269915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.273815 (E_RNA) where: Base-Base interactions energy: -298.046 where: short stacking energy: -124.138 Base-Backbone interact. energy: 1.702 local terms energy: -139.930231 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 8.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -412.172756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.172756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.943135 (E_RNA) where: Base-Base interactions energy: -280.274 where: short stacking energy: -129.702 Base-Backbone interact. energy: -1.218 local terms energy: -133.450462 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -378.929326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.929326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.106429 (E_RNA) where: Base-Base interactions energy: -255.351 where: short stacking energy: -108.028 Base-Backbone interact. energy: -0.837 local terms energy: -128.917994 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -357.395991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.395991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.024954 (E_RNA) where: Base-Base interactions energy: -250.203 where: short stacking energy: -115.131 Base-Backbone interact. energy: -0.342 local terms energy: -109.480293 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -31.787 Dist. restrs. and SS energy: 2.629 (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: 401 Temperature: 0.900000 Total energy: -536.057296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.057296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.755240 (E_RNA) where: Base-Base interactions energy: -380.035 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.404 local terms energy: -162.316136 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -48.196 Dist. restrs. and SS energy: 6.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -533.576130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.576130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.301807 (E_RNA) where: Base-Base interactions energy: -378.940 where: short stacking energy: -156.639 Base-Backbone interact. energy: -0.301 local terms energy: -161.060821 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -491.734535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.734535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.698040 (E_RNA) where: Base-Base interactions energy: -331.152 where: short stacking energy: -145.120 Base-Backbone interact. energy: -0.169 local terms energy: -165.376975 where: bonds (distance) C4'-P energy: -29.692 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -47.046 Dist. restrs. and SS energy: 4.964 (S_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: 401 Temperature: 1.050000 Total energy: -476.739321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.739321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.252097 (E_RNA) where: Base-Base interactions energy: -337.589 where: short stacking energy: -147.484 Base-Backbone interact. energy: -0.272 local terms energy: -144.391708 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 5.513 (S_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: 401 Temperature: 1.100000 Total energy: -490.358026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.358026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.941337 (E_RNA) where: Base-Base interactions energy: -349.198 where: short stacking energy: -157.481 Base-Backbone interact. energy: 0.599 local terms energy: -148.342588 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -45.596 Dist. restrs. and SS energy: 6.583 (S_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: 401 Temperature: 1.150000 Total energy: -461.687010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.687010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.400397 (E_RNA) where: Base-Base interactions energy: -325.096 where: short stacking energy: -139.469 Base-Backbone interact. energy: -0.240 local terms energy: -141.064559 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -445.720769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.720769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.546295 (E_RNA) where: Base-Base interactions energy: -312.580 where: short stacking energy: -130.774 Base-Backbone interact. energy: -0.572 local terms energy: -139.394395 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 6.826 (S_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: 401 Temperature: 1.250000 Total energy: -404.207575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.207575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.146344 (E_RNA) where: Base-Base interactions energy: -277.745 where: short stacking energy: -126.472 Base-Backbone interact. energy: -0.778 local terms energy: -131.624126 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -28.752 Dist. restrs. and SS energy: 5.939 (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: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -354.976698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.976698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.883809 (E_RNA) where: Base-Base interactions energy: -242.333 where: short stacking energy: -95.136 Base-Backbone interact. energy: -1.351 local terms energy: -120.199403 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -21.224 Dist. restrs. and SS energy: 8.907 (S_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: 401 Temperature: 1.350000 Total energy: -331.432626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.432626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.761585 (E_RNA) where: Base-Base interactions energy: -227.259 where: short stacking energy: -97.307 Base-Backbone interact. energy: -0.386 local terms energy: -113.116757 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -21.050 Dist. restrs. and SS energy: 9.329 (S_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: 402 Temperature: 0.900000 Total energy: -549.747102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.747102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.222060 (E_RNA) where: Base-Base interactions energy: -390.299 where: short stacking energy: -164.325 Base-Backbone interact. energy: -0.192 local terms energy: -165.730735 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 6.475 (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: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -526.430802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.430802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.112230 (E_RNA) where: Base-Base interactions energy: -373.674 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.043 local terms energy: -158.394751 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -45.967 Dist. restrs. and SS energy: 5.681 (S_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: 402 Temperature: 1.000000 Total energy: -503.693226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.693226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.240718 (E_RNA) where: Base-Base interactions energy: -361.049 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.883 local terms energy: -148.308458 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 6.547 (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: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -472.195332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.195332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.170613 (E_RNA) where: Base-Base interactions energy: -324.737 where: short stacking energy: -130.328 Base-Backbone interact. energy: -0.639 local terms energy: -153.795035 where: bonds (distance) C4'-P energy: -26.869 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 6.975 (S_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: 402 Temperature: 1.100000 Total energy: -463.814690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.814690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.170026 (E_RNA) where: Base-Base interactions energy: -328.407 where: short stacking energy: -139.808 Base-Backbone interact. energy: -0.153 local terms energy: -141.609661 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -34.500 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 6.355 (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: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -444.335522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.335522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.373465 (E_RNA) where: Base-Base interactions energy: -303.452 where: short stacking energy: -132.021 Base-Backbone interact. energy: -0.158 local terms energy: -147.763698 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -434.729222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.729222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.094438 (E_RNA) where: Base-Base interactions energy: -296.621 where: short stacking energy: -117.719 Base-Backbone interact. energy: -0.415 local terms energy: -139.058559 where: bonds (distance) C4'-P energy: -30.071 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 1.365 (S_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: 402 Temperature: 1.250000 Total energy: -416.729042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.729042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.639400 (E_RNA) where: Base-Base interactions energy: -294.150 where: short stacking energy: -138.335 Base-Backbone interact. energy: -0.214 local terms energy: -127.275596 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -31.911 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 4.910 (S_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: 402 Temperature: 1.300000 Total energy: -357.535518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.535518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.187745 (E_RNA) where: Base-Base interactions energy: -243.933 where: short stacking energy: -102.669 Base-Backbone interact. energy: -0.486 local terms energy: -120.768522 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 7.652 (S_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: 402 Temperature: 1.350000 Total energy: -357.175171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.175171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.064530 (E_RNA) where: Base-Base interactions energy: -253.424 where: short stacking energy: -98.070 Base-Backbone interact. energy: -0.031 local terms energy: -107.609094 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -21.590 Dist. restrs. and SS energy: 3.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -537.453467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.453467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.940001 (E_RNA) where: Base-Base interactions energy: -385.579 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.240 local terms energy: -158.120939 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -36.881 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 6.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -517.693515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.693515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.133425 (E_RNA) where: Base-Base interactions energy: -373.459 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.960 local terms energy: -149.714409 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 6.440 (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: 403 Temperature: 1.000000 Total energy: -517.503190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.503190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.210346 (E_RNA) where: Base-Base interactions energy: -371.880 where: short stacking energy: -161.216 Base-Backbone interact. energy: -0.273 local terms energy: -154.057418 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 8.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -475.789235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.789235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.156072 (E_RNA) where: Base-Base interactions energy: -326.137 where: short stacking energy: -141.716 Base-Backbone interact. energy: -0.236 local terms energy: -155.782564 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 6.367 (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: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -484.347990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.347990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.962931 (E_RNA) where: Base-Base interactions energy: -352.094 where: short stacking energy: -156.759 Base-Backbone interact. energy: -0.501 local terms energy: -137.367967 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -31.091 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 5.615 (S_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: 403 Temperature: 1.150000 Total energy: -445.520369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.520369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.019814 (E_RNA) where: Base-Base interactions energy: -322.735 where: short stacking energy: -140.869 Base-Backbone interact. energy: -0.103 local terms energy: -127.181175 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -17.950 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 4.499 (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: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -447.353801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.353801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.766478 (E_RNA) where: Base-Base interactions energy: -302.982 where: short stacking energy: -112.506 Base-Backbone interact. energy: 0.237 local terms energy: -146.021343 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -28.804 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 1.413 (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: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -446.075557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.075557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.887768 (E_RNA) where: Base-Base interactions energy: -324.657 where: short stacking energy: -146.777 Base-Backbone interact. energy: -0.344 local terms energy: -127.886463 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 6.812 (S_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: 403 Temperature: 1.300000 Total energy: -377.950568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.950568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.313418 (E_RNA) where: Base-Base interactions energy: -266.391 where: short stacking energy: -117.338 Base-Backbone interact. energy: 0.016 local terms energy: -112.939090 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 1.363 (S_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: 403 Temperature: 1.350000 Total energy: -361.408014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.408014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.702225 (E_RNA) where: Base-Base interactions energy: -248.601 where: short stacking energy: -103.299 Base-Backbone interact. energy: -0.161 local terms energy: -114.940761 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -22.995 Dist. restrs. and SS energy: 2.294 (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: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -542.769090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.769090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.646482 (E_RNA) where: Base-Base interactions energy: -377.469 where: short stacking energy: -155.650 Base-Backbone interact. energy: -0.081 local terms energy: -171.096747 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -32.531 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 5.877 (S_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: 404 Temperature: 0.950000 Total energy: -531.265859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.265859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.320014 (E_RNA) where: Base-Base interactions energy: -383.967 where: short stacking energy: -167.367 Base-Backbone interact. energy: -0.004 local terms energy: -152.349088 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -27.358 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -46.581 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -505.477351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.477351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.469107 (E_RNA) where: Base-Base interactions energy: -352.062 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.012 local terms energy: -160.394948 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -51.840 Dist. restrs. and SS energy: 6.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -486.244171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.244171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.461553 (E_RNA) where: Base-Base interactions energy: -354.035 where: short stacking energy: -143.945 Base-Backbone interact. energy: 2.880 local terms energy: -140.306278 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -42.675 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -475.056082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.056082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.501993 (E_RNA) where: Base-Base interactions energy: -334.504 where: short stacking energy: -142.162 Base-Backbone interact. energy: -1.543 local terms energy: -145.454515 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 6.446 (S_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: 404 Temperature: 1.150000 Total energy: -440.091247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.091247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.393690 (E_RNA) where: Base-Base interactions energy: -314.312 where: short stacking energy: -130.319 Base-Backbone interact. energy: -1.021 local terms energy: -130.060438 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -29.895 Dist. restrs. and SS energy: 5.302 (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: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -461.785961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.785961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.911233 (E_RNA) where: Base-Base interactions energy: -339.165 where: short stacking energy: -133.988 Base-Backbone interact. energy: -0.420 local terms energy: -127.327036 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 5.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -399.091259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.091259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.439431 (E_RNA) where: Base-Base interactions energy: -295.374 where: short stacking energy: -108.135 Base-Backbone interact. energy: 0.518 local terms energy: -105.583517 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -357.369756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.369756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.345781 (E_RNA) where: Base-Base interactions energy: -240.760 where: short stacking energy: -104.595 Base-Backbone interact. energy: -0.713 local terms energy: -117.872901 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 1.976 (S_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: 404 Temperature: 1.350000 Total energy: -393.135905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.135905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.408093 (E_RNA) where: Base-Base interactions energy: -262.700 where: short stacking energy: -103.226 Base-Backbone interact. energy: -0.247 local terms energy: -132.461380 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -29.539 Dist. restrs. and SS energy: 2.272 (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: 405 Temperature: 0.900000 Total energy: -538.587212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.587212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.659412 (E_RNA) where: Base-Base interactions energy: -376.806 where: short stacking energy: -159.682 Base-Backbone interact. energy: -0.610 local terms energy: -168.242978 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -523.751534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.751534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.988299 (E_RNA) where: Base-Base interactions energy: -369.106 where: short stacking energy: -166.456 Base-Backbone interact. energy: -0.219 local terms energy: -159.663283 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -50.677 Dist. restrs. and SS energy: 5.237 (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: 405 Temperature: 1.000000 Total energy: -506.756139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.756139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.935350 (E_RNA) where: Base-Base interactions energy: -353.400 where: short stacking energy: -139.292 Base-Backbone interact. energy: -0.647 local terms energy: -156.888490 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -40.079 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -477.813616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.813616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.797680 (E_RNA) where: Base-Base interactions energy: -340.236 where: short stacking energy: -151.858 Base-Backbone interact. energy: 0.166 local terms energy: -145.727795 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -41.402 Dist. restrs. and SS energy: 7.984 (S_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: 405 Temperature: 1.100000 Total energy: -480.242230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.242230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.758163 (E_RNA) where: Base-Base interactions energy: -334.165 where: short stacking energy: -147.428 Base-Backbone interact. energy: -0.470 local terms energy: -151.122814 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 5.516 (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: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -463.580793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.580793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.521647 (E_RNA) where: Base-Base interactions energy: -328.121 where: short stacking energy: -137.507 Base-Backbone interact. energy: 0.245 local terms energy: -141.645816 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 5.941 (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: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -455.716721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.716721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.386776 (E_RNA) where: Base-Base interactions energy: -324.012 where: short stacking energy: -142.628 Base-Backbone interact. energy: -0.048 local terms energy: -139.326436 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 7.670 (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: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -434.742225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.742225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.601734 (E_RNA) where: Base-Base interactions energy: -313.178 where: short stacking energy: -125.383 Base-Backbone interact. energy: -0.290 local terms energy: -125.134199 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 3.860 (S_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: 405 Temperature: 1.300000 Total energy: -367.888412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.888412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.961006 (E_RNA) where: Base-Base interactions energy: -249.939 where: short stacking energy: -102.666 Base-Backbone interact. energy: -2.482 local terms energy: -120.540371 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -15.872 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -398.314843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.314843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.909614 (E_RNA) where: Base-Base interactions energy: -275.160 where: short stacking energy: -116.756 Base-Backbone interact. energy: -0.796 local terms energy: -123.953637 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 1.595 (S_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: 406 Temperature: 0.900000 Total energy: -548.290235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.290235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.388015 (E_RNA) where: Base-Base interactions energy: -389.808 where: short stacking energy: -163.169 Base-Backbone interact. energy: -0.784 local terms energy: -161.795452 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 4.098 (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: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -533.368798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.368798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.992173 (E_RNA) where: Base-Base interactions energy: -376.378 where: short stacking energy: -156.451 Base-Backbone interact. energy: -0.402 local terms energy: -161.213036 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -49.009 Dist. restrs. and SS energy: 4.623 (S_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: -506.173765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.173765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.715473 (E_RNA) where: Base-Base interactions energy: -351.878 where: short stacking energy: -148.917 Base-Backbone interact. energy: -0.117 local terms energy: -157.720503 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -44.058 Dist. restrs. and SS energy: 3.542 (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: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -502.830086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.830086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.493315 (E_RNA) where: Base-Base interactions energy: -357.248 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.117 local terms energy: -153.128297 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 7.663 (S_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: 406 Temperature: 1.100000 Total energy: -486.606525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.606525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.995686 (E_RNA) where: Base-Base interactions energy: -357.051 where: short stacking energy: -157.821 Base-Backbone interact. energy: -0.196 local terms energy: -137.748713 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 8.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -455.927077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.927077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.627091 (E_RNA) where: Base-Base interactions energy: -326.031 where: short stacking energy: -132.752 Base-Backbone interact. energy: 0.596 local terms energy: -137.191720 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -37.605 Dist. restrs. and SS energy: 6.700 (S_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: -427.776651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.776651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.141095 (E_RNA) where: Base-Base interactions energy: -284.715 where: short stacking energy: -120.037 Base-Backbone interact. energy: -0.368 local terms energy: -144.058459 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -30.681 Dist. restrs. and SS energy: 1.364 (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: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -442.400839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.400839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.782216 (E_RNA) where: Base-Base interactions energy: -309.078 where: short stacking energy: -129.239 Base-Backbone interact. energy: -0.023 local terms energy: -138.681188 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -40.340 Dist. restrs. and SS energy: 5.381 (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: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -403.042272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.042272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.225464 (E_RNA) where: Base-Base interactions energy: -270.768 where: short stacking energy: -126.832 Base-Backbone interact. energy: -0.268 local terms energy: -133.189455 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -371.326335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.326335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.144486 (E_RNA) where: Base-Base interactions energy: -255.338 where: short stacking energy: -103.814 Base-Backbone interact. energy: -0.466 local terms energy: -118.340428 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 2.818 (S_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: 407 Temperature: 0.900000 Total energy: -542.104144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.104144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.876549 (E_RNA) where: Base-Base interactions energy: -389.392 where: short stacking energy: -165.964 Base-Backbone interact. energy: -0.443 local terms energy: -159.041954 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 6.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -535.973305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.973305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.076818 (E_RNA) where: Base-Base interactions energy: -371.803 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.238 local terms energy: -171.036076 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -37.386 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 7.104 (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: 407 Temperature: 1.000000 Total energy: -507.200727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.200727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.287026 (E_RNA) where: Base-Base interactions energy: -352.341 where: short stacking energy: -149.115 Base-Backbone interact. energy: -0.635 local terms energy: -160.311072 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -499.391357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.391357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.478015 (E_RNA) where: Base-Base interactions energy: -362.627 where: short stacking energy: -158.049 Base-Backbone interact. energy: -0.200 local terms energy: -142.651229 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 6.087 (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: 407 Temperature: 1.100000 Total energy: -490.041911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.041911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.277655 (E_RNA) where: Base-Base interactions energy: -344.725 where: short stacking energy: -158.267 Base-Backbone interact. energy: -0.148 local terms energy: -151.404558 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -28.088 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 6.236 (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: 407 Temperature: 1.150000 Total energy: -457.405545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.405545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.328606 (E_RNA) where: Base-Base interactions energy: -313.460 where: short stacking energy: -131.485 Base-Backbone interact. energy: -0.325 local terms energy: -147.544083 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -424.873344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.873344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.485892 (E_RNA) where: Base-Base interactions energy: -289.886 where: short stacking energy: -117.946 Base-Backbone interact. energy: 0.282 local terms energy: -138.881694 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -32.958 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -32.563 Dist. restrs. and SS energy: 3.613 (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: 407 Temperature: 1.250000 Total energy: -430.514761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.514761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.222389 (E_RNA) where: Base-Base interactions energy: -311.836 where: short stacking energy: -133.862 Base-Backbone interact. energy: -0.127 local terms energy: -126.259459 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 7.708 (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: 3 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -406.398000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.398000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.224736 (E_RNA) where: Base-Base interactions energy: -286.242 where: short stacking energy: -115.707 Base-Backbone interact. energy: -0.139 local terms energy: -121.843229 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -25.693 Dist. restrs. and SS energy: 1.827 (S_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: 407 Temperature: 1.350000 Total energy: -400.853218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.853218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.042482 (E_RNA) where: Base-Base interactions energy: -277.884 where: short stacking energy: -123.271 Base-Backbone interact. energy: -1.359 local terms energy: -124.800148 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -549.613438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.613438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.123804 (E_RNA) where: Base-Base interactions energy: -391.122 where: short stacking energy: -159.453 Base-Backbone interact. energy: -0.095 local terms energy: -163.906216 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 5.510 (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: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -522.298345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.298345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.903282 (E_RNA) where: Base-Base interactions energy: -364.857 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.795 local terms energy: -162.251770 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -45.697 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -514.243385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.243385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.551902 (E_RNA) where: Base-Base interactions energy: -360.590 where: short stacking energy: -155.402 Base-Backbone interact. energy: -0.299 local terms energy: -159.662803 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -43.475 Dist. restrs. and SS energy: 6.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -510.980740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.980740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.871764 (E_RNA) where: Base-Base interactions energy: -372.049 where: short stacking energy: -140.963 Base-Backbone interact. energy: 0.430 local terms energy: -144.253201 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 4.891 (S_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: 408 Temperature: 1.100000 Total energy: -479.106555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.106555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.029552 (E_RNA) where: Base-Base interactions energy: -345.868 where: short stacking energy: -140.198 Base-Backbone interact. energy: -0.941 local terms energy: -139.221284 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -443.900942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.900942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.087756 (E_RNA) where: Base-Base interactions energy: -307.168 where: short stacking energy: -127.032 Base-Backbone interact. energy: -1.128 local terms energy: -139.792511 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -34.659 Dist. restrs. and SS energy: 4.187 (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: 408 Temperature: 1.200000 Total energy: -462.706119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.706119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.500414 (E_RNA) where: Base-Base interactions energy: -326.385 where: short stacking energy: -139.818 Base-Backbone interact. energy: 0.645 local terms energy: -140.760105 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -39.690 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -409.950376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.950376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.316428 (E_RNA) where: Base-Base interactions energy: -279.000 where: short stacking energy: -117.973 Base-Backbone interact. energy: -0.272 local terms energy: -134.044375 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -30.961 Dist. restrs. and SS energy: 3.366 (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: 8 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -406.315955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.315955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.681297 (E_RNA) where: Base-Base interactions energy: -272.527 where: short stacking energy: -117.157 Base-Backbone interact. energy: -0.053 local terms energy: -135.100934 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -29.452 Dist. restrs. and SS energy: 1.365 (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: 3 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -383.926303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.926303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.082143 (E_RNA) where: Base-Base interactions energy: -263.735 where: short stacking energy: -111.458 Base-Backbone interact. energy: -0.677 local terms energy: -123.669524 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -29.457 Dist. restrs. and SS energy: 4.156 (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: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -544.705250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.705250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.858054 (E_RNA) where: Base-Base interactions energy: -379.503 where: short stacking energy: -161.363 Base-Backbone interact. energy: -0.326 local terms energy: -172.029601 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 7.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -531.482571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.482571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.195696 (E_RNA) where: Base-Base interactions energy: -372.102 where: short stacking energy: -149.743 Base-Backbone interact. energy: -0.275 local terms energy: -163.818809 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -508.528782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.528782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.511620 (E_RNA) where: Base-Base interactions energy: -360.497 where: short stacking energy: -150.409 Base-Backbone interact. energy: -0.298 local terms energy: -153.716341 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 5.983 (S_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: 409 Temperature: 1.050000 Total energy: -503.038099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.038099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.247718 (E_RNA) where: Base-Base interactions energy: -363.339 where: short stacking energy: -153.306 Base-Backbone interact. energy: -0.948 local terms energy: -145.961069 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -43.418 Dist. restrs. and SS energy: 7.210 (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: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -495.644324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.644324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.433569 (E_RNA) where: Base-Base interactions energy: -348.409 where: short stacking energy: -132.565 Base-Backbone interact. energy: 0.717 local terms energy: -153.741052 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 5.789 (S_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: 409 Temperature: 1.150000 Total energy: -437.206803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.206803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.156518 (E_RNA) where: Base-Base interactions energy: -301.976 where: short stacking energy: -129.965 Base-Backbone interact. energy: -0.859 local terms energy: -138.321684 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 3.950 (S_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: 409 Temperature: 1.200000 Total energy: -433.149044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.149044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.468899 (E_RNA) where: Base-Base interactions energy: -303.978 where: short stacking energy: -114.983 Base-Backbone interact. energy: -0.428 local terms energy: -133.062911 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -27.428 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -29.004 Dist. restrs. and SS energy: 4.320 (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: 6 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -406.896278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.896278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.898590 (E_RNA) where: Base-Base interactions energy: -285.719 where: short stacking energy: -112.468 Base-Backbone interact. energy: -0.339 local terms energy: -122.840571 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -27.615 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -381.017808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.017808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.364591 (E_RNA) where: Base-Base interactions energy: -270.700 where: short stacking energy: -114.499 Base-Backbone interact. energy: 1.246 local terms energy: -113.910028 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -24.549 Dist. restrs. and SS energy: 2.347 (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: 3 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -355.460798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.460798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.181463 (E_RNA) where: Base-Base interactions energy: -230.693 where: short stacking energy: -98.662 Base-Backbone interact. energy: -0.228 local terms energy: -125.260413 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -541.724850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.724850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.408914 (E_RNA) where: Base-Base interactions energy: -392.150 where: short stacking energy: -172.972 Base-Backbone interact. energy: -0.094 local terms energy: -156.164911 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -26.612 tors. eta vs tors. theta energy: -46.293 Dist. restrs. and SS energy: 6.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -531.357080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.357080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.806960 (E_RNA) where: Base-Base interactions energy: -378.935 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.178 local terms energy: -160.693912 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -47.458 Dist. restrs. and SS energy: 8.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -516.328452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.328452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.129187 (E_RNA) where: Base-Base interactions energy: -371.739 where: short stacking energy: -160.576 Base-Backbone interact. energy: -0.938 local terms energy: -150.451811 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -47.085 Dist. restrs. and SS energy: 6.801 (S_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: 410 Temperature: 1.050000 Total energy: -502.851647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.851647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.005677 (E_RNA) where: Base-Base interactions energy: -359.171 where: short stacking energy: -150.325 Base-Backbone interact. energy: -0.015 local terms energy: -147.819352 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 4.154 (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: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -492.258676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.258676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.767822 (E_RNA) where: Base-Base interactions energy: -340.264 where: short stacking energy: -145.266 Base-Backbone interact. energy: -0.031 local terms energy: -158.472503 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 6.509 (S_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: -460.871732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.871732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.588699 (E_RNA) where: Base-Base interactions energy: -333.287 where: short stacking energy: -143.337 Base-Backbone interact. energy: -1.212 local terms energy: -134.089418 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 7.717 (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: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -447.664646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.664646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.321304 (E_RNA) where: Base-Base interactions energy: -324.281 where: short stacking energy: -128.974 Base-Backbone interact. energy: -0.434 local terms energy: -131.606138 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 8.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -407.300213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.300213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.553922 (E_RNA) where: Base-Base interactions energy: -286.600 where: short stacking energy: -131.157 Base-Backbone interact. energy: -0.309 local terms energy: -121.644819 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 1.254 (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: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -411.708654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.708654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.275982 (E_RNA) where: Base-Base interactions energy: -284.755 where: short stacking energy: -123.405 Base-Backbone interact. energy: -0.434 local terms energy: -130.087572 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -31.314 Dist. restrs. and SS energy: 3.567 (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: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -379.796740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.796740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.205646 (E_RNA) where: Base-Base interactions energy: -272.991 where: short stacking energy: -121.114 Base-Backbone interact. energy: -0.560 local terms energy: -108.654637 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -535.018480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.018480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.413536 (E_RNA) where: Base-Base interactions energy: -382.624 where: short stacking energy: -155.222 Base-Backbone interact. energy: -0.227 local terms energy: -157.563078 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 5.395 (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: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -530.393211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.393211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.670251 (E_RNA) where: Base-Base interactions energy: -380.335 where: short stacking energy: -154.010 Base-Backbone interact. energy: -0.666 local terms energy: -154.668878 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -519.616768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.616768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.501807 (E_RNA) where: Base-Base interactions energy: -357.382 where: short stacking energy: -154.464 Base-Backbone interact. energy: -0.090 local terms energy: -168.030321 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -509.670860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.670860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.756366 (E_RNA) where: Base-Base interactions energy: -365.541 where: short stacking energy: -153.398 Base-Backbone interact. energy: -0.237 local terms energy: -147.978714 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 4.086 (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: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -491.585301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.585301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.889793 (E_RNA) where: Base-Base interactions energy: -365.399 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.159 local terms energy: -133.331775 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: 7.304 (S_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: 411 Temperature: 1.150000 Total energy: -440.868027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.868027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.719961 (E_RNA) where: Base-Base interactions energy: -312.029 where: short stacking energy: -137.011 Base-Backbone interact. energy: -1.002 local terms energy: -135.688804 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 7.852 (S_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: -450.306702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.306702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.702315 (E_RNA) where: Base-Base interactions energy: -303.534 where: short stacking energy: -129.282 Base-Backbone interact. energy: -0.329 local terms energy: -151.839148 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -32.851 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 5.396 (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: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -392.994446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.994446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.466523 (E_RNA) where: Base-Base interactions energy: -277.192 where: short stacking energy: -110.600 Base-Backbone interact. energy: -0.028 local terms energy: -116.246885 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -28.462 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: 8 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -388.393685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.393685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.016915 (E_RNA) where: Base-Base interactions energy: -264.086 where: short stacking energy: -98.407 Base-Backbone interact. energy: -0.364 local terms energy: -127.566121 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -26.102 Dist. restrs. and SS energy: 3.623 (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: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -375.766652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.766652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.792591 (E_RNA) where: Base-Base interactions energy: -249.462 where: short stacking energy: -96.847 Base-Backbone interact. energy: -0.744 local terms energy: -126.586044 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -23.321 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -529.096117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.096117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.560274 (E_RNA) where: Base-Base interactions energy: -381.424 where: short stacking energy: -168.351 Base-Backbone interact. energy: -0.206 local terms energy: -155.930747 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 8.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -543.062358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.062358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.364374 (E_RNA) where: Base-Base interactions energy: -385.067 where: short stacking energy: -164.149 Base-Backbone interact. energy: -0.380 local terms energy: -162.917002 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -47.702 Dist. restrs. and SS energy: 5.302 (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: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -523.184649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.184649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.488504 (E_RNA) where: Base-Base interactions energy: -357.605 where: short stacking energy: -155.366 Base-Backbone interact. energy: -0.820 local terms energy: -170.063675 where: bonds (distance) C4'-P energy: -33.003 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -26.179 tors. eta vs tors. theta energy: -47.515 Dist. restrs. and SS energy: 5.304 (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: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -503.969118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.969118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.582608 (E_RNA) where: Base-Base interactions energy: -354.561 where: short stacking energy: -153.913 Base-Backbone interact. energy: -0.009 local terms energy: -156.012528 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 6.613 (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: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -486.149128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.149128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.524411 (E_RNA) where: Base-Base interactions energy: -343.401 where: short stacking energy: -141.952 Base-Backbone interact. energy: -0.046 local terms energy: -149.077650 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -44.281 Dist. restrs. and SS energy: 6.375 (S_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: -466.658434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.658434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.735930 (E_RNA) where: Base-Base interactions energy: -329.088 where: short stacking energy: -131.120 Base-Backbone interact. energy: -0.333 local terms energy: -144.315594 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 7.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -437.727559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.727559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.401739 (E_RNA) where: Base-Base interactions energy: -297.374 where: short stacking energy: -125.168 Base-Backbone interact. energy: -0.101 local terms energy: -142.926918 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -37.846 Dist. restrs. and SS energy: 2.674 (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: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -422.711534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.711534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.322614 (E_RNA) where: Base-Base interactions energy: -289.541 where: short stacking energy: -126.992 Base-Backbone interact. energy: -1.370 local terms energy: -135.411588 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -35.511 Dist. restrs. and SS energy: 3.611 (S_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: 412 Temperature: 1.300000 Total energy: -393.892569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.892569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.386857 (E_RNA) where: Base-Base interactions energy: -274.716 where: short stacking energy: -127.984 Base-Backbone interact. energy: -0.066 local terms energy: -121.604901 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -31.987 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -376.597028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.597028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.039236 (E_RNA) where: Base-Base interactions energy: -262.729 where: short stacking energy: -106.731 Base-Backbone interact. energy: -0.085 local terms energy: -116.225384 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -25.412 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -536.381267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.381267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.394399 (E_RNA) where: Base-Base interactions energy: -376.116 where: short stacking energy: -159.449 Base-Backbone interact. energy: -0.194 local terms energy: -166.083980 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -43.902 Dist. restrs. and SS energy: 6.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -536.440941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.440941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.698497 (E_RNA) where: Base-Base interactions energy: -388.202 where: short stacking energy: -164.545 Base-Backbone interact. energy: -0.441 local terms energy: -152.055933 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -50.840 Dist. restrs. and SS energy: 4.258 (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: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -510.570419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.570419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.999740 (E_RNA) where: Base-Base interactions energy: -358.861 where: short stacking energy: -153.852 Base-Backbone interact. energy: -0.319 local terms energy: -159.819415 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -49.262 Dist. restrs. and SS energy: 8.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -485.922645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.922645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.952465 (E_RNA) where: Base-Base interactions energy: -344.883 where: short stacking energy: -138.530 Base-Backbone interact. energy: -0.530 local terms energy: -143.539448 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -42.526 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -470.247782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.247782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.378136 (E_RNA) where: Base-Base interactions energy: -327.842 where: short stacking energy: -138.033 Base-Backbone interact. energy: -0.169 local terms energy: -149.367453 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -43.800 Dist. restrs. and SS energy: 7.130 (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: 413 Temperature: 1.150000 Total energy: -461.309770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.309770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.477711 (E_RNA) where: Base-Base interactions energy: -336.176 where: short stacking energy: -124.371 Base-Backbone interact. energy: -1.131 local terms energy: -131.170153 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -29.685 Dist. restrs. and SS energy: 7.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -425.638449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.638449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.434120 (E_RNA) where: Base-Base interactions energy: -294.724 where: short stacking energy: -111.400 Base-Backbone interact. energy: -0.500 local terms energy: -131.209245 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 0.796 (S_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: 413 Temperature: 1.250000 Total energy: -408.077003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.077003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.790121 (E_RNA) where: Base-Base interactions energy: -286.529 where: short stacking energy: -134.018 Base-Backbone interact. energy: 1.818 local terms energy: -126.078956 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 2.713 (S_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: 413 Temperature: 1.300000 Total energy: -393.353576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.353576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.929554 (E_RNA) where: Base-Base interactions energy: -280.126 where: short stacking energy: -119.897 Base-Backbone interact. energy: -0.088 local terms energy: -119.714793 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 6.576 (S_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: 413 Temperature: 1.350000 Total energy: -342.380373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.380373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.642692 (E_RNA) where: Base-Base interactions energy: -231.143 where: short stacking energy: -99.480 Base-Backbone interact. energy: -0.494 local terms energy: -118.005892 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 7.262 (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: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -540.460623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.460623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.452902 (E_RNA) where: Base-Base interactions energy: -380.520 where: short stacking energy: -151.289 Base-Backbone interact. energy: -0.033 local terms energy: -163.899899 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 3.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -536.281759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.281759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.765965 (E_RNA) where: Base-Base interactions energy: -378.768 where: short stacking energy: -147.162 Base-Backbone interact. energy: -0.776 local terms energy: -164.222030 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -32.565 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 7.484 (S_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: -506.849384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.849384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.151926 (E_RNA) where: Base-Base interactions energy: -363.716 where: short stacking energy: -153.351 Base-Backbone interact. energy: -0.128 local terms energy: -149.308446 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 6.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -500.787643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.787643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.741468 (E_RNA) where: Base-Base interactions energy: -355.279 where: short stacking energy: -147.145 Base-Backbone interact. energy: -0.103 local terms energy: -150.360055 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 4.954 (S_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: 414 Temperature: 1.100000 Total energy: -467.874503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.874503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.875145 (E_RNA) where: Base-Base interactions energy: -346.694 where: short stacking energy: -150.303 Base-Backbone interact. energy: -0.335 local terms energy: -125.845656 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -459.304336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.304336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.190909 (E_RNA) where: Base-Base interactions energy: -318.625 where: short stacking energy: -136.987 Base-Backbone interact. energy: -0.095 local terms energy: -143.470965 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -449.756023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.756023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.957476 (E_RNA) where: Base-Base interactions energy: -316.239 where: short stacking energy: -129.126 Base-Backbone interact. energy: 0.464 local terms energy: -135.182822 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -32.848 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -406.133451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.133451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.425070 (E_RNA) where: Base-Base interactions energy: -287.459 where: short stacking energy: -121.003 Base-Backbone interact. energy: 1.622 local terms energy: -121.588320 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 1.292 (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: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -399.315113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.315113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.800071 (E_RNA) where: Base-Base interactions energy: -268.919 where: short stacking energy: -121.961 Base-Backbone interact. energy: -0.219 local terms energy: -136.661942 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: 6.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -371.093135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.093135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.027612 (E_RNA) where: Base-Base interactions energy: -261.705 where: short stacking energy: -101.391 Base-Backbone interact. energy: 0.452 local terms energy: -110.774315 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -24.846 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: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -536.130861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.130861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.951214 (E_RNA) where: Base-Base interactions energy: -376.546 where: short stacking energy: -157.871 Base-Backbone interact. energy: -0.190 local terms energy: -163.215023 where: bonds (distance) C4'-P energy: -32.857 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -543.380318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.380318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.317716 (E_RNA) where: Base-Base interactions energy: -387.277 where: short stacking energy: -153.646 Base-Backbone interact. energy: -0.060 local terms energy: -162.981206 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -26.479 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 6.937 (S_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: -500.485086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.485086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.954790 (E_RNA) where: Base-Base interactions energy: -362.466 where: short stacking energy: -147.157 Base-Backbone interact. energy: -0.177 local terms energy: -144.311505 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -42.783 Dist. restrs. and SS energy: 6.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -490.717296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.717296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.294069 (E_RNA) where: Base-Base interactions energy: -344.184 where: short stacking energy: -148.424 Base-Backbone interact. energy: 0.548 local terms energy: -152.658576 where: bonds (distance) C4'-P energy: -28.093 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 5.577 (S_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: 415 Temperature: 1.100000 Total energy: -466.164196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.164196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.356389 (E_RNA) where: Base-Base interactions energy: -339.714 where: short stacking energy: -122.169 Base-Backbone interact. energy: -0.241 local terms energy: -133.402134 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -27.172 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -30.629 Dist. restrs. and SS energy: 7.192 (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: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -481.306921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.306921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.115442 (E_RNA) where: Base-Base interactions energy: -335.956 where: short stacking energy: -150.656 Base-Backbone interact. energy: -0.114 local terms energy: -152.045747 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -48.952 Dist. restrs. and SS energy: 6.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -443.333808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.333808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.744588 (E_RNA) where: Base-Base interactions energy: -308.794 where: short stacking energy: -131.954 Base-Backbone interact. energy: -1.362 local terms energy: -140.589031 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 7.411 (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: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -437.819682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.819682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.443838 (E_RNA) where: Base-Base interactions energy: -306.578 where: short stacking energy: -123.959 Base-Backbone interact. energy: -0.327 local terms energy: -137.538956 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -29.316 Dist. restrs. and SS energy: 6.624 (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: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -404.135467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.135467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.846796 (E_RNA) where: Base-Base interactions energy: -286.333 where: short stacking energy: -128.607 Base-Backbone interact. energy: -0.813 local terms energy: -124.700633 where: bonds (distance) C4'-P energy: -19.110 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -36.306 Dist. restrs. and SS energy: 7.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -401.196629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.196629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.884469 (E_RNA) where: Base-Base interactions energy: -286.361 where: short stacking energy: -128.044 Base-Backbone interact. energy: -0.140 local terms energy: -121.383210 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 6.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -543.509575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.509575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.467455 (E_RNA) where: Base-Base interactions energy: -394.991 where: short stacking energy: -167.131 Base-Backbone interact. energy: -1.043 local terms energy: -153.433122 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -46.963 Dist. restrs. and SS energy: 5.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -518.670045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.670045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.503036 (E_RNA) where: Base-Base interactions energy: -379.171 where: short stacking energy: -149.447 Base-Backbone interact. energy: -0.246 local terms energy: -143.086236 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -40.137 Dist. restrs. and SS energy: 3.833 (S_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: 416 Temperature: 1.000000 Total energy: -516.315028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.315028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.697523 (E_RNA) where: Base-Base interactions energy: -373.933 where: short stacking energy: -135.540 Base-Backbone interact. energy: -1.314 local terms energy: -146.450579 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 5.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -498.317752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.317752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.877038 (E_RNA) where: Base-Base interactions energy: -351.785 where: short stacking energy: -149.102 Base-Backbone interact. energy: -0.566 local terms energy: -152.526234 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 6.559 (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: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -504.837317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.837317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.232726 (E_RNA) where: Base-Base interactions energy: -349.897 where: short stacking energy: -150.493 Base-Backbone interact. energy: -0.194 local terms energy: -161.141762 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 6.395 (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: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -451.292309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.292309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.858269 (E_RNA) where: Base-Base interactions energy: -334.719 where: short stacking energy: -125.110 Base-Backbone interact. energy: -0.288 local terms energy: -121.850648 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -24.199 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -28.370 Dist. restrs. and SS energy: 5.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -412.581854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.581854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.709687 (E_RNA) where: Base-Base interactions energy: -306.394 where: short stacking energy: -100.198 Base-Backbone interact. energy: 0.710 local terms energy: -111.026051 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 4.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -425.100974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.100974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.964777 (E_RNA) where: Base-Base interactions energy: -296.288 where: short stacking energy: -124.327 Base-Backbone interact. energy: -0.724 local terms energy: -136.952342 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -30.112 Dist. restrs. and SS energy: 8.864 (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: 416 Temperature: 1.300000 Total energy: -411.344291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.344291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.257919 (E_RNA) where: Base-Base interactions energy: -270.804 where: short stacking energy: -118.827 Base-Backbone interact. energy: -0.275 local terms energy: -146.178406 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 5.914 (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: 8 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -371.540690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.540690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.302026 (E_RNA) where: Base-Base interactions energy: -265.102 where: short stacking energy: -98.702 Base-Backbone interact. energy: 2.479 local terms energy: -114.678939 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 5.761 (S_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: 417 Temperature: 0.900000 Total energy: -543.481534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.481534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.832552 (E_RNA) where: Base-Base interactions energy: -376.761 where: short stacking energy: -154.147 Base-Backbone interact. energy: -0.957 local terms energy: -173.115074 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -34.439 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -49.383 Dist. restrs. and SS energy: 7.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -540.726423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.726423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.404144 (E_RNA) where: Base-Base interactions energy: -375.777 where: short stacking energy: -153.511 Base-Backbone interact. energy: -0.259 local terms energy: -169.368561 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -46.487 Dist. restrs. and SS energy: 4.678 (S_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: 417 Temperature: 1.000000 Total energy: -480.588000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.588000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.960394 (E_RNA) where: Base-Base interactions energy: -326.592 where: short stacking energy: -144.320 Base-Backbone interact. energy: -0.269 local terms energy: -160.099983 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 6.372 (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: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -485.631731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.631731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.459522 (E_RNA) where: Base-Base interactions energy: -346.040 where: short stacking energy: -150.369 Base-Backbone interact. energy: -0.016 local terms energy: -146.403508 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -46.146 Dist. restrs. and SS energy: 6.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -479.557123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.557123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.907038 (E_RNA) where: Base-Base interactions energy: -337.501 where: short stacking energy: -141.664 Base-Backbone interact. energy: -0.560 local terms energy: -148.845475 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 7.350 (S_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: 417 Temperature: 1.150000 Total energy: -448.206441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.206441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.816466 (E_RNA) where: Base-Base interactions energy: -322.205 where: short stacking energy: -124.597 Base-Backbone interact. energy: -0.481 local terms energy: -130.130535 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 4.610 (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: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -434.740193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.740193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.982009 (E_RNA) where: Base-Base interactions energy: -316.607 where: short stacking energy: -130.296 Base-Backbone interact. energy: 0.217 local terms energy: -124.591990 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -30.577 Dist. restrs. and SS energy: 6.242 (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: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -456.452833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.452833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.188397 (E_RNA) where: Base-Base interactions energy: -316.903 where: short stacking energy: -151.687 Base-Backbone interact. energy: -0.073 local terms energy: -147.212945 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 7.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -415.337186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.337186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.268720 (E_RNA) where: Base-Base interactions energy: -285.171 where: short stacking energy: -130.411 Base-Backbone interact. energy: -0.078 local terms energy: -136.019518 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -35.603 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -38.501 Dist. restrs. and SS energy: 5.932 (S_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: 417 Temperature: 1.350000 Total energy: -364.041249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.041249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.519499 (E_RNA) where: Base-Base interactions energy: -253.141 where: short stacking energy: -104.206 Base-Backbone interact. energy: 1.825 local terms energy: -114.204071 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -20.438 Dist. restrs. and SS energy: 1.478 (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: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -533.582267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.582267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.419594 (E_RNA) where: Base-Base interactions energy: -370.460 where: short stacking energy: -163.536 Base-Backbone interact. energy: -0.400 local terms energy: -167.559194 where: bonds (distance) C4'-P energy: -31.431 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 4.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -522.727699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.727699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.628436 (E_RNA) where: Base-Base interactions energy: -371.732 where: short stacking energy: -152.795 Base-Backbone interact. energy: -0.019 local terms energy: -156.877297 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 5.901 (S_DIST_RNA) chem. 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: -489.729278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.729278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.063730 (E_RNA) where: Base-Base interactions energy: -349.482 where: short stacking energy: -164.419 Base-Backbone interact. energy: 0.520 local terms energy: -149.101164 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 8.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -518.285916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.285916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.535954 (E_RNA) where: Base-Base interactions energy: -370.203 where: short stacking energy: -147.225 Base-Backbone interact. energy: -0.088 local terms energy: -154.244945 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -44.511 Dist. restrs. and SS energy: 6.250 (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: 418 Temperature: 1.100000 Total energy: -455.209781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.209781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.883830 (E_RNA) where: Base-Base interactions energy: -327.004 where: short stacking energy: -132.084 Base-Backbone interact. energy: 0.344 local terms energy: -133.223534 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -480.988099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.988099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.381653 (E_RNA) where: Base-Base interactions energy: -338.039 where: short stacking energy: -139.114 Base-Backbone interact. energy: -0.362 local terms energy: -148.981146 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -43.347 Dist. restrs. and SS energy: 6.394 (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: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -447.811489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.811489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.008342 (E_RNA) where: Base-Base interactions energy: -317.199 where: short stacking energy: -139.347 Base-Backbone interact. energy: -0.326 local terms energy: -138.483816 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -41.657 Dist. restrs. and SS energy: 8.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -431.130330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.130330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.552073 (E_RNA) where: Base-Base interactions energy: -295.762 where: short stacking energy: -132.521 Base-Backbone interact. energy: -0.504 local terms energy: -137.286221 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 2.422 (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: 418 Temperature: 1.300000 Total energy: -362.112713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.112713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.658565 (E_RNA) where: Base-Base interactions energy: -249.508 where: short stacking energy: -102.691 Base-Backbone interact. energy: -0.130 local terms energy: -115.021205 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -23.741 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -357.771838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.771838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.280217 (E_RNA) where: Base-Base interactions energy: -237.758 where: short stacking energy: -111.095 Base-Backbone interact. energy: -0.832 local terms energy: -123.689903 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -22.295 tors. eta vs tors. theta energy: -28.094 Dist. restrs. and SS energy: 4.508 (S_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: 419 Temperature: 0.900000 Total energy: -537.483764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.483764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.504644 (E_RNA) where: Base-Base interactions energy: -378.733 where: short stacking energy: -157.954 Base-Backbone interact. energy: -0.211 local terms energy: -164.560720 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -48.140 Dist. restrs. and SS energy: 6.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -522.575669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.575669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.038289 (E_RNA) where: Base-Base interactions energy: -371.719 where: short stacking energy: -153.292 Base-Backbone interact. energy: -0.291 local terms energy: -156.028322 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -47.267 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -494.980546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.980546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.545891 (E_RNA) where: Base-Base interactions energy: -341.696 where: short stacking energy: -141.624 Base-Backbone interact. energy: -0.113 local terms energy: -159.737046 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -34.773 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -41.089 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -499.767740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.767740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.756390 (E_RNA) where: Base-Base interactions energy: -361.291 where: short stacking energy: -143.350 Base-Backbone interact. energy: -1.467 local terms energy: -142.998903 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -46.870 Dist. restrs. and SS energy: 5.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -465.216212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.216212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.080992 (E_RNA) where: Base-Base interactions energy: -338.944 where: short stacking energy: -139.997 Base-Backbone interact. energy: -0.346 local terms energy: -130.791687 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -470.506001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.506001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.957528 (E_RNA) where: Base-Base interactions energy: -329.110 where: short stacking energy: -124.405 Base-Backbone interact. energy: -1.268 local terms energy: -145.579596 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 5.452 (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: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -461.744265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.744265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.329492 (E_RNA) where: Base-Base interactions energy: -320.679 where: short stacking energy: -129.401 Base-Backbone interact. energy: 0.080 local terms energy: -144.730356 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -39.420 Dist. restrs. and SS energy: 3.585 (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: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -438.879207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.879207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.846340 (E_RNA) where: Base-Base interactions energy: -312.270 where: short stacking energy: -132.359 Base-Backbone interact. energy: 1.607 local terms energy: -133.183180 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 4.967 (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: 8 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -381.906504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.906504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.070493 (E_RNA) where: Base-Base interactions energy: -259.399 where: short stacking energy: -115.919 Base-Backbone interact. energy: -1.699 local terms energy: -123.972193 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -337.912416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.912416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.379881 (E_RNA) where: Base-Base interactions energy: -229.622 where: short stacking energy: -94.477 Base-Backbone interact. energy: -0.146 local terms energy: -111.611969 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 3.467 (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: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -532.327316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.327316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.829681 (E_RNA) where: Base-Base interactions energy: -372.154 where: short stacking energy: -169.249 Base-Backbone interact. energy: -0.023 local terms energy: -165.652477 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -36.320 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -530.157707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.157707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.834366 (E_RNA) where: Base-Base interactions energy: -377.254 where: short stacking energy: -146.794 Base-Backbone interact. energy: -0.587 local terms energy: -157.993327 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -28.380 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 5.677 (S_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: 420 Temperature: 1.000000 Total energy: -493.384679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.384679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.651395 (E_RNA) where: Base-Base interactions energy: -350.940 where: short stacking energy: -140.677 Base-Backbone interact. energy: 1.214 local terms energy: -149.924938 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 6.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -489.933188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.933188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.329090 (E_RNA) where: Base-Base interactions energy: -339.620 where: short stacking energy: -143.864 Base-Backbone interact. energy: -0.024 local terms energy: -154.685617 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -42.567 Dist. restrs. and SS energy: 4.396 (S_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: -474.311938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.311938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.862456 (E_RNA) where: Base-Base interactions energy: -329.994 where: short stacking energy: -141.392 Base-Backbone interact. energy: -0.176 local terms energy: -149.691919 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -39.130 Dist. restrs. and SS energy: 5.551 (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: 6 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -472.770697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.770697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.111475 (E_RNA) where: Base-Base interactions energy: -333.747 where: short stacking energy: -137.056 Base-Backbone interact. energy: -0.419 local terms energy: -142.944811 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -42.555 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. 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: -449.113294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.113294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.947721 (E_RNA) where: Base-Base interactions energy: -319.919 where: short stacking energy: -133.803 Base-Backbone interact. energy: -0.009 local terms energy: -135.019881 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -37.043 Dist. restrs. and SS energy: 5.834 (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: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -415.167333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.167333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.833392 (E_RNA) where: Base-Base interactions energy: -282.657 where: short stacking energy: -126.587 Base-Backbone interact. energy: -0.681 local terms energy: -134.495362 where: bonds (distance) C4'-P energy: -28.525 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -38.367 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -337.349600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.349600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.436817 (E_RNA) where: Base-Base interactions energy: -229.005 where: short stacking energy: -86.296 Base-Backbone interact. energy: -1.198 local terms energy: -113.233784 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -32.277 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -333.006602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.006602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.014520 (E_RNA) where: Base-Base interactions energy: -233.987 where: short stacking energy: -90.948 Base-Backbone interact. energy: -0.206 local terms energy: -101.821694 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: 3.008 (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: 421 Temperature: 0.900000 Total energy: -540.003270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.003270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.006222 (E_RNA) where: Base-Base interactions energy: -383.716 where: short stacking energy: -169.086 Base-Backbone interact. energy: -0.244 local terms energy: -161.046044 where: bonds (distance) C4'-P energy: -30.288 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -539.378629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.378629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.336850 (E_RNA) where: Base-Base interactions energy: -386.321 where: short stacking energy: -147.783 Base-Backbone interact. energy: 0.415 local terms energy: -158.430858 where: bonds (distance) C4'-P energy: -34.314 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -41.381 Dist. restrs. and SS energy: 4.958 (S_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: 421 Temperature: 1.000000 Total energy: -516.108739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.108739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.702542 (E_RNA) where: Base-Base interactions energy: -349.305 where: short stacking energy: -155.490 Base-Backbone interact. energy: -0.075 local terms energy: -172.323235 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -46.977 Dist. restrs. and SS energy: 5.594 (S_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: -498.198586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.198586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.561371 (E_RNA) where: Base-Base interactions energy: -366.257 where: short stacking energy: -143.488 Base-Backbone interact. energy: -0.247 local terms energy: -138.057801 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 6.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -484.373329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.373329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.980470 (E_RNA) where: Base-Base interactions energy: -350.436 where: short stacking energy: -147.744 Base-Backbone interact. energy: -1.457 local terms energy: -137.087535 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -29.685 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -491.624027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.624027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.072905 (E_RNA) where: Base-Base interactions energy: -347.614 where: short stacking energy: -135.714 Base-Backbone interact. energy: -0.026 local terms energy: -148.432513 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -41.403 Dist. restrs. and SS energy: 4.449 (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: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -463.293909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.293909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.332789 (E_RNA) where: Base-Base interactions energy: -332.782 where: short stacking energy: -139.254 Base-Backbone interact. energy: -0.269 local terms energy: -135.281570 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -39.081 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -432.865628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.865628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.045910 (E_RNA) where: Base-Base interactions energy: -296.513 where: short stacking energy: -128.129 Base-Backbone interact. energy: -0.762 local terms energy: -140.771106 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -41.218 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -366.959383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.959383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.626912 (E_RNA) where: Base-Base interactions energy: -262.634 where: short stacking energy: -109.186 Base-Backbone interact. energy: -0.666 local terms energy: -107.326168 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -370.288471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.288471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.395098 (E_RNA) where: Base-Base interactions energy: -262.282 where: short stacking energy: -96.510 Base-Backbone interact. energy: 1.210 local terms energy: -114.323238 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -535.058943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.058943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.297532 (E_RNA) where: Base-Base interactions energy: -378.544 where: short stacking energy: -156.870 Base-Backbone interact. energy: -0.323 local terms energy: -160.431080 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -42.863 Dist. restrs. and SS energy: 4.239 (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: 1 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -530.657310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.657310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.163326 (E_RNA) where: Base-Base interactions energy: -372.403 where: short stacking energy: -165.791 Base-Backbone interact. energy: -0.188 local terms energy: -163.572577 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -24.541 tors. eta vs tors. theta energy: -49.267 Dist. restrs. and SS energy: 5.506 (S_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: -508.033923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.033923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.922917 (E_RNA) where: Base-Base interactions energy: -371.474 where: short stacking energy: -148.026 Base-Backbone interact. energy: 0.224 local terms energy: -143.673203 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 6.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -497.751998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.751998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.284146 (E_RNA) where: Base-Base interactions energy: -336.691 where: short stacking energy: -159.009 Base-Backbone interact. energy: 0.510 local terms energy: -169.102245 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -26.255 tors. eta vs tors. theta energy: -45.354 Dist. restrs. and SS energy: 7.532 (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: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -489.537784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.537784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.814556 (E_RNA) where: Base-Base interactions energy: -345.312 where: short stacking energy: -146.071 Base-Backbone interact. energy: -0.002 local terms energy: -150.499893 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 6.277 (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: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -477.540052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.540052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.379841 (E_RNA) where: Base-Base interactions energy: -339.058 where: short stacking energy: -150.542 Base-Backbone interact. energy: -0.239 local terms energy: -145.083399 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 6.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -444.577488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.577488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.998476 (E_RNA) where: Base-Base interactions energy: -318.877 where: short stacking energy: -143.928 Base-Backbone interact. energy: -0.746 local terms energy: -130.374724 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 5.421 (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: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -444.332639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.332639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.038727 (E_RNA) where: Base-Base interactions energy: -316.354 where: short stacking energy: -136.558 Base-Backbone interact. energy: -0.413 local terms energy: -131.272356 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -42.859 Dist. restrs. and SS energy: 3.706 (S_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: 422 Temperature: 1.300000 Total energy: -391.889640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.889640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.524395 (E_RNA) where: Base-Base interactions energy: -273.597 where: short stacking energy: -107.055 Base-Backbone interact. energy: 0.692 local terms energy: -120.619728 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -30.003 Dist. restrs. and SS energy: 1.635 (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: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -389.524509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.524509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.999988 (E_RNA) where: Base-Base interactions energy: -265.273 where: short stacking energy: -115.818 Base-Backbone interact. energy: -1.690 local terms energy: -124.036452 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 1.475 (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: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -535.401653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.401653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.120093 (E_RNA) where: Base-Base interactions energy: -374.097 where: short stacking energy: -154.195 Base-Backbone interact. energy: -0.117 local terms energy: -168.906794 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -35.506 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: 7.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -528.073334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.073334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.053369 (E_RNA) where: Base-Base interactions energy: -375.256 where: short stacking energy: -164.413 Base-Backbone interact. energy: -0.648 local terms energy: -158.149510 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 5.980 (S_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: 423 Temperature: 1.000000 Total energy: -512.130695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.130695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.597194 (E_RNA) where: Base-Base interactions energy: -370.985 where: short stacking energy: -145.391 Base-Backbone interact. energy: 0.365 local terms energy: -146.976502 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -40.684 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -506.833261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.833261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.721766 (E_RNA) where: Base-Base interactions energy: -357.110 where: short stacking energy: -151.890 Base-Backbone interact. energy: -0.288 local terms energy: -154.323646 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 4.889 (S_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: 423 Temperature: 1.100000 Total energy: -494.335572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.335572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.044650 (E_RNA) where: Base-Base interactions energy: -340.001 where: short stacking energy: -152.380 Base-Backbone interact. energy: 2.860 local terms energy: -161.903397 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -461.753642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.753642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.502794 (E_RNA) where: Base-Base interactions energy: -317.749 where: short stacking energy: -143.007 Base-Backbone interact. energy: -0.101 local terms energy: -149.652758 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -457.390210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.390210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.189132 (E_RNA) where: Base-Base interactions energy: -322.055 where: short stacking energy: -138.666 Base-Backbone interact. energy: 1.577 local terms energy: -142.711435 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 5.799 (S_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: 423 Temperature: 1.250000 Total energy: -372.498994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.498994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.668907 (E_RNA) where: Base-Base interactions energy: -264.294 where: short stacking energy: -99.414 Base-Backbone interact. energy: -0.417 local terms energy: -109.957822 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 2.170 (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: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -393.582719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.582719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.534953 (E_RNA) where: Base-Base interactions energy: -275.930 where: short stacking energy: -115.592 Base-Backbone interact. energy: -0.791 local terms energy: -124.813839 where: bonds (distance) C4'-P energy: -27.936 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -30.886 Dist. restrs. and SS energy: 7.952 (S_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: 423 Temperature: 1.350000 Total energy: -365.777494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.777494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.375600 (E_RNA) where: Base-Base interactions energy: -266.868 where: short stacking energy: -115.780 Base-Backbone interact. energy: -0.219 local terms energy: -101.288618 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -30.116 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -544.584546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.584546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.169935 (E_RNA) where: Base-Base interactions energy: -387.658 where: short stacking energy: -155.251 Base-Backbone interact. energy: 0.984 local terms energy: -162.495962 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -32.925 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 4.585 (S_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: 424 Temperature: 0.950000 Total energy: -528.436400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.436400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.828201 (E_RNA) where: Base-Base interactions energy: -374.671 where: short stacking energy: -160.520 Base-Backbone interact. energy: -0.170 local terms energy: -158.987635 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 5.392 (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: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -525.143826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.143826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.585504 (E_RNA) where: Base-Base interactions energy: -370.438 where: short stacking energy: -156.672 Base-Backbone interact. energy: -0.149 local terms energy: -159.998010 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -46.642 Dist. restrs. and SS energy: 5.442 (S_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: 424 Temperature: 1.050000 Total energy: -510.855016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.855016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.369219 (E_RNA) where: Base-Base interactions energy: -370.627 where: short stacking energy: -136.554 Base-Backbone interact. energy: -0.456 local terms energy: -143.286251 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -38.380 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: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -495.348858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.348858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.336406 (E_RNA) where: Base-Base interactions energy: -349.990 where: short stacking energy: -139.858 Base-Backbone interact. energy: -1.350 local terms energy: -148.996078 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -456.362090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.362090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.625091 (E_RNA) where: Base-Base interactions energy: -316.249 where: short stacking energy: -138.715 Base-Backbone interact. energy: -0.102 local terms energy: -145.274473 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -46.997 Dist. restrs. and SS energy: 5.263 (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: 424 Temperature: 1.200000 Total energy: -471.975408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.975408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.636692 (E_RNA) where: Base-Base interactions energy: -327.547 where: short stacking energy: -144.516 Base-Backbone interact. energy: -0.225 local terms energy: -149.864786 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: 5.661 (S_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: 424 Temperature: 1.250000 Total energy: -410.895200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.895200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.782923 (E_RNA) where: Base-Base interactions energy: -295.613 where: short stacking energy: -124.742 Base-Backbone interact. energy: -0.124 local terms energy: -117.045639 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -28.225 Dist. restrs. and SS energy: 1.888 (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: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -415.041768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.041768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.108670 (E_RNA) where: Base-Base interactions energy: -289.948 where: short stacking energy: -121.280 Base-Backbone interact. energy: -0.620 local terms energy: -126.540112 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -32.132 Dist. restrs. and SS energy: 2.067 (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: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -353.596673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.596673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.250300 (E_RNA) where: Base-Base interactions energy: -248.270 where: short stacking energy: -91.045 Base-Backbone interact. energy: -1.939 local terms energy: -105.041662 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -17.112 Dist. restrs. and SS energy: 1.654 (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: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -543.940660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.940660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.939574 (E_RNA) where: Base-Base interactions energy: -383.132 where: short stacking energy: -157.465 Base-Backbone interact. energy: -0.168 local terms energy: -165.638937 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -32.767 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 4.999 (S_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: 425 Temperature: 0.950000 Total energy: -525.403828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.403828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.665548 (E_RNA) where: Base-Base interactions energy: -367.587 where: short stacking energy: -158.096 Base-Backbone interact. energy: 0.143 local terms energy: -163.221324 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -48.015 Dist. restrs. and SS energy: 5.262 (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: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -502.024888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.024888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.476354 (E_RNA) where: Base-Base interactions energy: -356.212 where: short stacking energy: -151.198 Base-Backbone interact. energy: -0.018 local terms energy: -151.246547 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -38.137 Dist. restrs. and SS energy: 5.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -495.667372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.667372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.292428 (E_RNA) where: Base-Base interactions energy: -359.188 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.343 local terms energy: -141.762035 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -34.720 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -45.492 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -472.913373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.913373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.279250 (E_RNA) where: Base-Base interactions energy: -331.551 where: short stacking energy: -141.037 Base-Backbone interact. energy: -0.474 local terms energy: -146.254246 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -37.380 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 5.366 (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: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -457.689151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.689151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.124251 (E_RNA) where: Base-Base interactions energy: -334.448 where: short stacking energy: -133.661 Base-Backbone interact. energy: -0.439 local terms energy: -129.237284 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -39.274 Dist. restrs. and SS energy: 6.435 (S_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: 425 Temperature: 1.200000 Total energy: -411.055375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.055375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.169107 (E_RNA) where: Base-Base interactions energy: -286.512 where: short stacking energy: -118.921 Base-Backbone interact. energy: -0.806 local terms energy: -125.851308 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -407.970191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.970191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.274237 (E_RNA) where: Base-Base interactions energy: -277.232 where: short stacking energy: -121.874 Base-Backbone interact. energy: -1.125 local terms energy: -131.916675 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -375.864311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.864311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.333133 (E_RNA) where: Base-Base interactions energy: -274.140 where: short stacking energy: -95.407 Base-Backbone interact. energy: 0.775 local terms energy: -105.967728 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: 3.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -353.067819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.067819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.548595 (E_RNA) where: Base-Base interactions energy: -245.406 where: short stacking energy: -102.795 Base-Backbone interact. energy: -0.519 local terms energy: -111.623503 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -27.485 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -542.663485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.663485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.555330 (E_RNA) where: Base-Base interactions energy: -389.688 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.297 local terms energy: -157.570315 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 4.892 (S_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: 426 Temperature: 0.950000 Total energy: -533.429171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.429171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.871330 (E_RNA) where: Base-Base interactions energy: -378.749 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.046 local terms energy: -161.076874 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 6.442 (S_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: 426 Temperature: 1.000000 Total energy: -512.105483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.105483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.202451 (E_RNA) where: Base-Base interactions energy: -359.231 where: short stacking energy: -154.698 Base-Backbone interact. energy: -0.205 local terms energy: -155.766149 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -45.021 Dist. restrs. and SS energy: 3.097 (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: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -494.798331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.798331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.833586 (E_RNA) where: Base-Base interactions energy: -348.458 where: short stacking energy: -139.920 Base-Backbone interact. energy: -0.206 local terms energy: -153.168948 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -466.891078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.891078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.589061 (E_RNA) where: Base-Base interactions energy: -326.780 where: short stacking energy: -141.871 Base-Backbone interact. energy: -0.824 local terms energy: -145.984613 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 6.698 (S_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: -452.899571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.899571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.967441 (E_RNA) where: Base-Base interactions energy: -327.819 where: short stacking energy: -142.327 Base-Backbone interact. energy: -0.586 local terms energy: -130.562277 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 6.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -424.691928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.691928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.357826 (E_RNA) where: Base-Base interactions energy: -277.208 where: short stacking energy: -133.748 Base-Backbone interact. energy: -0.005 local terms energy: -150.145001 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -34.911 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -38.294 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -432.686588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.686588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.658376 (E_RNA) where: Base-Base interactions energy: -294.535 where: short stacking energy: -117.283 Base-Backbone interact. energy: -0.056 local terms energy: -144.067114 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 5.972 (S_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: 426 Temperature: 1.300000 Total energy: -369.084162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.084162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.466943 (E_RNA) where: Base-Base interactions energy: -259.936 where: short stacking energy: -105.386 Base-Backbone interact. energy: -0.807 local terms energy: -111.723485 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -19.774 Dist. restrs. and SS energy: 3.383 (S_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: -339.370130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.370130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.959571 (E_RNA) where: Base-Base interactions energy: -237.841 where: short stacking energy: -90.189 Base-Backbone interact. energy: 1.900 local terms energy: -109.018242 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -20.201 Dist. restrs. and SS energy: 5.589 (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: 1 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -538.917848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.917848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.042906 (E_RNA) where: Base-Base interactions energy: -387.153 where: short stacking energy: -155.122 Base-Backbone interact. energy: -0.584 local terms energy: -155.305597 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -36.158 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -46.369 Dist. restrs. and SS energy: 4.125 (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: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -525.576723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.576723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.501063 (E_RNA) where: Base-Base interactions energy: -373.416 where: short stacking energy: -151.699 Base-Backbone interact. energy: -0.191 local terms energy: -157.894442 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 5.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -529.761034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.761034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.968200 (E_RNA) where: Base-Base interactions energy: -367.681 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.097 local terms energy: -167.189708 where: bonds (distance) C4'-P energy: -27.020 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -32.824 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 5.207 (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: 427 Temperature: 1.050000 Total energy: -480.767669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.767669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.003463 (E_RNA) where: Base-Base interactions energy: -339.306 where: short stacking energy: -148.267 Base-Backbone interact. energy: -0.240 local terms energy: -146.458126 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -37.471 Dist. restrs. and SS energy: 5.236 (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: 427 Temperature: 1.100000 Total energy: -483.303296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.303296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.874574 (E_RNA) where: Base-Base interactions energy: -329.340 where: short stacking energy: -146.124 Base-Backbone interact. energy: -0.075 local terms energy: -158.459839 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -42.489 Dist. restrs. and SS energy: 4.571 (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: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -455.703860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.703860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.030243 (E_RNA) where: Base-Base interactions energy: -321.639 where: short stacking energy: -118.487 Base-Backbone interact. energy: -0.958 local terms energy: -138.433262 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -35.260 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 5.326 (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: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -382.276423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.276423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.013229 (E_RNA) where: Base-Base interactions energy: -257.003 where: short stacking energy: -111.666 Base-Backbone interact. energy: -0.321 local terms energy: -128.688854 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 3.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -442.440259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.440259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.394386 (E_RNA) where: Base-Base interactions energy: -304.958 where: short stacking energy: -124.712 Base-Backbone interact. energy: -1.401 local terms energy: -146.035766 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -32.984 flat angles C4'-P-C4' energy: -33.508 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 9.954 (S_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: 427 Temperature: 1.300000 Total energy: -366.201892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.201892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.796994 (E_RNA) where: Base-Base interactions energy: -261.367 where: short stacking energy: -102.363 Base-Backbone interact. energy: -0.310 local terms energy: -107.119368 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -26.372 Dist. restrs. and SS energy: 2.595 (S_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: -338.501068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.501068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.635257 (E_RNA) where: Base-Base interactions energy: -243.371 where: short stacking energy: -102.305 Base-Backbone interact. energy: -0.326 local terms energy: -98.937938 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -536.148335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.148335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.670000 (E_RNA) where: Base-Base interactions energy: -386.059 where: short stacking energy: -152.688 Base-Backbone interact. energy: -0.266 local terms energy: -153.345541 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 3.522 (S_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: 428 Temperature: 0.950000 Total energy: -527.604201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.604201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.463470 (E_RNA) where: Base-Base interactions energy: -371.748 where: short stacking energy: -149.300 Base-Backbone interact. energy: -0.495 local terms energy: -161.220440 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 5.859 (S_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: 428 Temperature: 1.000000 Total energy: -520.756185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.756185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.481932 (E_RNA) where: Base-Base interactions energy: -364.798 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.045 local terms energy: -161.639337 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 5.726 (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: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -490.771667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.771667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.544163 (E_RNA) where: Base-Base interactions energy: -341.833 where: short stacking energy: -134.684 Base-Backbone interact. energy: 0.764 local terms energy: -154.475664 where: bonds (distance) C4'-P energy: -33.240 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 4.772 (S_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: 428 Temperature: 1.100000 Total energy: -472.000500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.000500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.326995 (E_RNA) where: Base-Base interactions energy: -336.370 where: short stacking energy: -134.639 Base-Backbone interact. energy: -0.507 local terms energy: -139.449592 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 4.326 (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: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -467.462449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.462449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.221680 (E_RNA) where: Base-Base interactions energy: -329.825 where: short stacking energy: -141.598 Base-Backbone interact. energy: -0.125 local terms energy: -143.272152 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -434.636240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.636240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.661057 (E_RNA) where: Base-Base interactions energy: -309.249 where: short stacking energy: -132.803 Base-Backbone interact. energy: -1.966 local terms energy: -128.445979 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 5.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -401.522177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.522177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.560834 (E_RNA) where: Base-Base interactions energy: -279.097 where: short stacking energy: -109.624 Base-Backbone interact. energy: -0.419 local terms energy: -123.044918 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -29.674 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -351.270616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.270616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.328144 (E_RNA) where: Base-Base interactions energy: -251.423 where: short stacking energy: -109.428 Base-Backbone interact. energy: -0.631 local terms energy: -103.274191 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -347.573427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.573427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.062518 (E_RNA) where: Base-Base interactions energy: -239.527 where: short stacking energy: -98.704 Base-Backbone interact. energy: -0.934 local terms energy: -114.601542 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 7.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -546.937273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.937273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.269325 (E_RNA) where: Base-Base interactions energy: -383.603 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.649 local terms energy: -170.017319 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -26.217 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 7.332 (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: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -532.790247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.790247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.994587 (E_RNA) where: Base-Base interactions energy: -385.117 where: short stacking energy: -158.961 Base-Backbone interact. energy: -0.360 local terms energy: -153.518192 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -45.002 Dist. restrs. and SS energy: 6.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -523.889828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.889828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.235894 (E_RNA) where: Base-Base interactions energy: -368.222 where: short stacking energy: -155.961 Base-Backbone interact. energy: -0.186 local terms energy: -161.827939 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -33.388 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -43.833 Dist. restrs. and SS energy: 6.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -468.760491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.760491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.011234 (E_RNA) where: Base-Base interactions energy: -335.030 where: short stacking energy: -143.265 Base-Backbone interact. energy: -0.515 local terms energy: -141.465872 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 8.251 (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: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -475.441850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.441850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.031028 (E_RNA) where: Base-Base interactions energy: -330.099 where: short stacking energy: -141.117 Base-Backbone interact. energy: 0.431 local terms energy: -151.362295 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -467.277045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.277045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.870867 (E_RNA) where: Base-Base interactions energy: -330.296 where: short stacking energy: -146.188 Base-Backbone interact. energy: -0.087 local terms energy: -144.488054 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 7.594 (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: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -468.596751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.596751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.000966 (E_RNA) where: Base-Base interactions energy: -349.500 where: short stacking energy: -133.185 Base-Backbone interact. energy: 0.039 local terms energy: -123.540155 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 4.404 (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: 429 Temperature: 1.250000 Total energy: -425.135824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.135824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.048700 (E_RNA) where: Base-Base interactions energy: -287.269 where: short stacking energy: -126.632 Base-Backbone interact. energy: -0.164 local terms energy: -139.615648 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -37.291 Dist. restrs. and SS energy: 1.913 (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: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -340.359649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.359649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.953854 (E_RNA) where: Base-Base interactions energy: -236.346 where: short stacking energy: -101.962 Base-Backbone interact. energy: -0.392 local terms energy: -107.216179 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -15.004 Dist. restrs. and SS energy: 3.594 (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: 429 Temperature: 1.350000 Total energy: -372.157954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.157954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.949120 (E_RNA) where: Base-Base interactions energy: -255.394 where: short stacking energy: -102.820 Base-Backbone interact. energy: -0.110 local terms energy: -121.445049 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -540.868455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.868455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.139962 (E_RNA) where: Base-Base interactions energy: -382.316 where: short stacking energy: -160.460 Base-Backbone interact. energy: 0.612 local terms energy: -164.435469 where: bonds (distance) C4'-P energy: -32.323 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -28.174 tors. eta vs tors. theta energy: -50.695 Dist. restrs. and SS energy: 5.272 (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: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -535.274224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.274224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.965181 (E_RNA) where: Base-Base interactions energy: -386.538 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.185 local terms energy: -157.241633 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -33.328 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 8.691 (S_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: 430 Temperature: 1.000000 Total energy: -520.800035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.800035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.168273 (E_RNA) where: Base-Base interactions energy: -374.136 where: short stacking energy: -148.977 Base-Backbone interact. energy: -0.704 local terms energy: -150.328020 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -36.359 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -39.342 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. 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: -480.466647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.466647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.636701 (E_RNA) where: Base-Base interactions energy: -341.672 where: short stacking energy: -146.964 Base-Backbone interact. energy: -0.104 local terms energy: -144.861123 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 6.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -487.136983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.136983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.045019 (E_RNA) where: Base-Base interactions energy: -339.843 where: short stacking energy: -145.576 Base-Backbone interact. energy: 1.717 local terms energy: -155.919098 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -42.791 Dist. restrs. and SS energy: 6.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -449.402902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.402902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.225518 (E_RNA) where: Base-Base interactions energy: -315.776 where: short stacking energy: -135.086 Base-Backbone interact. energy: -0.096 local terms energy: -139.353822 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 5.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -456.965164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.965164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.141770 (E_RNA) where: Base-Base interactions energy: -340.182 where: short stacking energy: -136.225 Base-Backbone interact. energy: -0.137 local terms energy: -121.822833 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -398.753495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.753495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.274539 (E_RNA) where: Base-Base interactions energy: -273.334 where: short stacking energy: -108.591 Base-Backbone interact. energy: -0.422 local terms energy: -126.518852 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -20.511 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -380.152034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.152034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.386622 (E_RNA) where: Base-Base interactions energy: -254.911 where: short stacking energy: -114.166 Base-Backbone interact. energy: -0.117 local terms energy: -127.358223 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -26.864 Dist. restrs. and SS energy: 2.235 (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: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -320.713804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.713804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.793253 (E_RNA) where: Base-Base interactions energy: -217.833 where: short stacking energy: -81.896 Base-Backbone interact. energy: -0.775 local terms energy: -107.185927 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -10.579 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -544.327948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.327948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.566315 (E_RNA) where: Base-Base interactions energy: -385.226 where: short stacking energy: -154.970 Base-Backbone interact. energy: -0.197 local terms energy: -166.142613 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -43.934 Dist. restrs. and SS energy: 7.238 (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: 431 Temperature: 0.950000 Total energy: -526.656637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.656637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.020677 (E_RNA) where: Base-Base interactions energy: -375.209 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.499 local terms energy: -156.312570 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -41.991 Dist. restrs. and SS energy: 5.364 (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: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -524.758716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.758716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.495146 (E_RNA) where: Base-Base interactions energy: -374.319 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.335 local terms energy: -154.841293 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -42.409 Dist. restrs. and SS energy: 4.736 (S_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: -503.457439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.457439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.340707 (E_RNA) where: Base-Base interactions energy: -355.146 where: short stacking energy: -149.202 Base-Backbone interact. energy: -0.172 local terms energy: -156.023339 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -32.049 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -44.572 Dist. restrs. and SS energy: 7.883 (S_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: -486.694793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.694793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.189973 (E_RNA) where: Base-Base interactions energy: -336.065 where: short stacking energy: -151.220 Base-Backbone interact. energy: -0.104 local terms energy: -157.021329 where: bonds (distance) C4'-P energy: -30.987 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 6.495 (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: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -465.447318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.447318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.167771 (E_RNA) where: Base-Base interactions energy: -319.028 where: short stacking energy: -150.036 Base-Backbone interact. energy: -0.740 local terms energy: -151.400661 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -36.250 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -38.505 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -425.745573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.745573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.951618 (E_RNA) where: Base-Base interactions energy: -293.892 where: short stacking energy: -124.105 Base-Backbone interact. energy: -0.566 local terms energy: -134.493366 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -30.348 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -427.621165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.621165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.204567 (E_RNA) where: Base-Base interactions energy: -306.814 where: short stacking energy: -135.717 Base-Backbone interact. energy: 0.413 local terms energy: -124.803266 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 3.583 (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: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -389.957567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.957567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.868434 (E_RNA) where: Base-Base interactions energy: -267.021 where: short stacking energy: -99.408 Base-Backbone interact. energy: -1.208 local terms energy: -123.639726 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -31.693 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -21.461 Dist. restrs. and SS energy: 1.911 (S_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: 431 Temperature: 1.350000 Total energy: -325.628204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.628204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.274154 (E_RNA) where: Base-Base interactions energy: -231.157 where: short stacking energy: -84.301 Base-Backbone interact. energy: 0.614 local terms energy: -98.731474 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -539.129407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.129407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.058017 (E_RNA) where: Base-Base interactions energy: -384.795 where: short stacking energy: -160.083 Base-Backbone interact. energy: -0.421 local terms energy: -158.841284 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 4.929 (S_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: 432 Temperature: 0.950000 Total energy: -514.366497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.366497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.378829 (E_RNA) where: Base-Base interactions energy: -368.308 where: short stacking energy: -150.163 Base-Backbone interact. energy: -0.659 local terms energy: -151.411512 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -41.620 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -509.572561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.572561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.957084 (E_RNA) where: Base-Base interactions energy: -361.217 where: short stacking energy: -153.576 Base-Backbone interact. energy: 0.662 local terms energy: -153.401976 where: bonds (distance) C4'-P energy: -26.782 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -41.886 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -505.562724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.562724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.577189 (E_RNA) where: Base-Base interactions energy: -357.715 where: short stacking energy: -154.511 Base-Backbone interact. energy: -0.232 local terms energy: -154.629931 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 7.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -478.319420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.319420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.074028 (E_RNA) where: Base-Base interactions energy: -339.532 where: short stacking energy: -148.913 Base-Backbone interact. energy: -0.001 local terms energy: -146.541236 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -41.791 Dist. restrs. and SS energy: 7.755 (S_DIST_RNA) chem. 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: -461.298096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.298096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.517311 (E_RNA) where: Base-Base interactions energy: -332.194 where: short stacking energy: -140.592 Base-Backbone interact. energy: -0.361 local terms energy: -133.962754 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -33.560 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 5.219 (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: 432 Temperature: 1.200000 Total energy: -440.370702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.370702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.247731 (E_RNA) where: Base-Base interactions energy: -328.489 where: short stacking energy: -135.409 Base-Backbone interact. energy: 0.659 local terms energy: -118.417216 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -30.602 Dist. restrs. and SS energy: 5.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -426.864592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.864592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.225161 (E_RNA) where: Base-Base interactions energy: -306.468 where: short stacking energy: -131.938 Base-Backbone interact. energy: -0.264 local terms energy: -127.493217 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -39.893 Dist. restrs. and SS energy: 7.361 (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: 432 Temperature: 1.300000 Total energy: -387.252933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.252933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.481327 (E_RNA) where: Base-Base interactions energy: -269.754 where: short stacking energy: -115.339 Base-Backbone interact. energy: -0.318 local terms energy: -126.409265 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 9.228 (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: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -337.101948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.101948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.120502 (E_RNA) where: Base-Base interactions energy: -234.239 where: short stacking energy: -102.245 Base-Backbone interact. energy: 0.987 local terms energy: -106.868661 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -16.480 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -528.408401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.408401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.534486 (E_RNA) where: Base-Base interactions energy: -379.835 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.726 local terms energy: -154.974103 where: bonds (distance) C4'-P energy: -31.895 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 7.126 (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: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -523.543244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.543244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.257791 (E_RNA) where: Base-Base interactions energy: -374.823 where: short stacking energy: -151.479 Base-Backbone interact. energy: -0.825 local terms energy: -153.609521 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -35.292 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -515.542947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.542947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.738021 (E_RNA) where: Base-Base interactions energy: -370.518 where: short stacking energy: -152.650 Base-Backbone interact. energy: -0.683 local terms energy: -151.537240 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -44.448 Dist. restrs. and SS energy: 7.195 (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: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -509.924853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.924853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.102053 (E_RNA) where: Base-Base interactions energy: -360.559 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.790 local terms energy: -154.753283 where: bonds (distance) C4'-P energy: -28.897 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -45.531 Dist. restrs. and SS energy: 6.177 (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: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -482.225214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.225214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.012853 (E_RNA) where: Base-Base interactions energy: -345.449 where: short stacking energy: -144.887 Base-Backbone interact. energy: -0.253 local terms energy: -141.310880 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -42.192 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -459.838008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.838008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.718559 (E_RNA) where: Base-Base interactions energy: -335.265 where: short stacking energy: -132.096 Base-Backbone interact. energy: -0.427 local terms energy: -129.026960 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 4.881 (S_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: 433 Temperature: 1.200000 Total energy: -434.122005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.122005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.712137 (E_RNA) where: Base-Base interactions energy: -309.639 where: short stacking energy: -122.527 Base-Backbone interact. energy: -0.388 local terms energy: -129.684611 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 5.590 (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: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -393.407345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.407345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.333795 (E_RNA) where: Base-Base interactions energy: -280.548 where: short stacking energy: -108.441 Base-Backbone interact. energy: 0.929 local terms energy: -121.715106 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -24.803 Dist. restrs. and SS energy: 7.926 (S_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: 433 Temperature: 1.300000 Total energy: -449.936984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.936984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.061232 (E_RNA) where: Base-Base interactions energy: -324.445 where: short stacking energy: -144.760 Base-Backbone interact. energy: -0.665 local terms energy: -129.950663 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -41.894 Dist. restrs. and SS energy: 5.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -345.389365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.389365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.049337 (E_RNA) where: Base-Base interactions energy: -234.234 where: short stacking energy: -87.340 Base-Backbone interact. energy: -0.795 local terms energy: -115.020565 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -6.837 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 4.660 (S_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: 434 Temperature: 0.900000 Total energy: -535.472967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.472967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.744216 (E_RNA) where: Base-Base interactions energy: -370.247 where: short stacking energy: -154.062 Base-Backbone interact. energy: 0.610 local terms energy: -170.107437 where: bonds (distance) C4'-P energy: -34.681 bonds (distance) P-C4' energy: -31.286 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -47.425 Dist. restrs. and SS energy: 4.271 (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: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -523.707422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.707422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.287628 (E_RNA) where: Base-Base interactions energy: -366.834 where: short stacking energy: -155.150 Base-Backbone interact. energy: -0.172 local terms energy: -160.281649 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 3.580 (S_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: -526.491249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.491249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.915962 (E_RNA) where: Base-Base interactions energy: -370.492 where: short stacking energy: -158.597 Base-Backbone interact. energy: -0.026 local terms energy: -161.398615 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -32.875 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 5.425 (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: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -512.046435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.046435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.710549 (E_RNA) where: Base-Base interactions energy: -370.827 where: short stacking energy: -156.500 Base-Backbone interact. energy: -0.146 local terms energy: -147.737699 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 6.664 (S_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: 434 Temperature: 1.100000 Total energy: -477.050786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.050786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.562120 (E_RNA) where: Base-Base interactions energy: -342.281 where: short stacking energy: -142.241 Base-Backbone interact. energy: 1.439 local terms energy: -143.720001 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 7.511 (S_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: 434 Temperature: 1.150000 Total energy: -479.962745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.962745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.427923 (E_RNA) where: Base-Base interactions energy: -331.147 where: short stacking energy: -143.055 Base-Backbone interact. energy: -0.243 local terms energy: -154.038824 where: bonds (distance) C4'-P energy: -31.344 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -42.721 Dist. restrs. and SS energy: 5.465 (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: 434 Temperature: 1.200000 Total energy: -388.845763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.845763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.412714 (E_RNA) where: Base-Base interactions energy: -260.071 where: short stacking energy: -102.578 Base-Backbone interact. energy: -0.465 local terms energy: -130.876799 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -32.117 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -24.725 Dist. restrs. and SS energy: 2.567 (S_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: 434 Temperature: 1.250000 Total energy: -425.104746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.104746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.867550 (E_RNA) where: Base-Base interactions energy: -313.382 where: short stacking energy: -106.403 Base-Backbone interact. energy: -1.092 local terms energy: -115.393244 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -27.757 Dist. restrs. and SS energy: 4.763 (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: 434 Temperature: 1.300000 Total energy: -417.065076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.065076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.906286 (E_RNA) where: Base-Base interactions energy: -297.250 where: short stacking energy: -124.126 Base-Backbone interact. energy: -0.433 local terms energy: -122.224047 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -29.420 Dist. restrs. and SS energy: 2.841 (S_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: 434 Temperature: 1.350000 Total energy: -340.800556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.800556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.420541 (E_RNA) where: Base-Base interactions energy: -232.621 where: short stacking energy: -103.434 Base-Backbone interact. energy: -0.786 local terms energy: -113.013877 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -21.598 Dist. restrs. and SS energy: 5.620 (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: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -532.572658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.572658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.222495 (E_RNA) where: Base-Base interactions energy: -375.825 where: short stacking energy: -156.634 Base-Backbone interact. energy: -0.063 local terms energy: -163.334073 where: bonds (distance) C4'-P energy: -32.412 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -42.125 Dist. restrs. and SS energy: 6.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -531.184783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.184783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.279298 (E_RNA) where: Base-Base interactions energy: -375.114 where: short stacking energy: -173.869 Base-Backbone interact. energy: -0.361 local terms energy: -160.804626 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 5.095 (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: 3 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -527.446845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.446845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.110750 (E_RNA) where: Base-Base interactions energy: -372.429 where: short stacking energy: -157.040 Base-Backbone interact. energy: -1.156 local terms energy: -160.526388 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -508.669018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.669018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.715750 (E_RNA) where: Base-Base interactions energy: -357.323 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.900 local terms energy: -156.492473 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 6.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -489.112129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.112129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.602545 (E_RNA) where: Base-Base interactions energy: -331.476 where: short stacking energy: -143.330 Base-Backbone interact. energy: -0.206 local terms energy: -162.920322 where: bonds (distance) C4'-P energy: -33.766 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -41.541 Dist. restrs. and SS energy: 5.490 (S_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: 435 Temperature: 1.150000 Total energy: -480.915800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.915800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.031310 (E_RNA) where: Base-Base interactions energy: -340.138 where: short stacking energy: -154.928 Base-Backbone interact. energy: -0.002 local terms energy: -145.891345 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -11.444 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -414.489139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.489139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.633480 (E_RNA) where: Base-Base interactions energy: -287.722 where: short stacking energy: -119.303 Base-Backbone interact. energy: 1.196 local terms energy: -129.107720 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 1.144 (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: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -437.128144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.128144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.082792 (E_RNA) where: Base-Base interactions energy: -301.000 where: short stacking energy: -120.871 Base-Backbone interact. energy: -0.380 local terms energy: -137.702860 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 1.955 (S_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: 435 Temperature: 1.300000 Total energy: -380.521550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.521550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.944523 (E_RNA) where: Base-Base interactions energy: -263.135 where: short stacking energy: -107.714 Base-Backbone interact. energy: -1.041 local terms energy: -120.768579 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -31.248 Dist. restrs. and SS energy: 4.423 (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: 435 Temperature: 1.350000 Total energy: -343.308092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.308092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.255525 (E_RNA) where: Base-Base interactions energy: -233.926 where: short stacking energy: -87.849 Base-Backbone interact. energy: -0.406 local terms energy: -110.924184 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -14.586 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -536.110399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.110399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.898581 (E_RNA) where: Base-Base interactions energy: -368.347 where: short stacking energy: -152.425 Base-Backbone interact. energy: -0.162 local terms energy: -172.389532 where: bonds (distance) C4'-P energy: -32.123 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -24.363 tors. eta vs tors. theta energy: -50.166 Dist. restrs. and SS energy: 4.788 (S_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: 436 Temperature: 0.950000 Total energy: -524.738763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.738763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.944679 (E_RNA) where: Base-Base interactions energy: -391.104 where: short stacking energy: -151.755 Base-Backbone interact. energy: -1.129 local terms energy: -138.711386 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 6.206 (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: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -523.481180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.481180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.993060 (E_RNA) where: Base-Base interactions energy: -375.425 where: short stacking energy: -145.446 Base-Backbone interact. energy: -0.671 local terms energy: -152.896735 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -23.153 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 5.512 (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: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -497.186785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.186785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.510559 (E_RNA) where: Base-Base interactions energy: -345.896 where: short stacking energy: -149.702 Base-Backbone interact. energy: -0.321 local terms energy: -157.293540 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 6.324 (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: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -492.324933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.324933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.344981 (E_RNA) where: Base-Base interactions energy: -338.198 where: short stacking energy: -159.172 Base-Backbone interact. energy: -0.011 local terms energy: -159.136377 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -50.309 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -479.806143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.806143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.758230 (E_RNA) where: Base-Base interactions energy: -343.584 where: short stacking energy: -159.848 Base-Backbone interact. energy: -0.110 local terms energy: -144.063995 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 7.952 (S_DIST_RNA) chem. 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: -438.214641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.214641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.078759 (E_RNA) where: Base-Base interactions energy: -314.627 where: short stacking energy: -128.956 Base-Backbone interact. energy: -0.900 local terms energy: -129.551963 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 6.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -386.275353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.275353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.298612 (E_RNA) where: Base-Base interactions energy: -263.205 where: short stacking energy: -116.544 Base-Backbone interact. energy: -0.565 local terms energy: -124.528483 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 2.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -360.039709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.039709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.778249 (E_RNA) where: Base-Base interactions energy: -246.992 where: short stacking energy: -104.334 Base-Backbone interact. energy: -0.840 local terms energy: -115.946209 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 3.739 (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: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -393.248989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.248989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.071884 (E_RNA) where: Base-Base interactions energy: -272.785 where: short stacking energy: -119.562 Base-Backbone interact. energy: -0.426 local terms energy: -120.860575 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -532.618365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.618365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.285446 (E_RNA) where: Base-Base interactions energy: -374.683 where: short stacking energy: -151.054 Base-Backbone interact. energy: -0.258 local terms energy: -164.344988 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 6.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -529.903723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.903723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.596725 (E_RNA) where: Base-Base interactions energy: -374.031 where: short stacking energy: -153.262 Base-Backbone interact. energy: -0.678 local terms energy: -162.887832 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -43.085 Dist. restrs. and SS energy: 7.693 (S_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: 437 Temperature: 1.000000 Total energy: -523.094189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.094189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.704077 (E_RNA) where: Base-Base interactions energy: -366.535 where: short stacking energy: -160.206 Base-Backbone interact. energy: -0.632 local terms energy: -162.537198 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -35.562 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -44.642 Dist. restrs. and SS energy: 6.610 (S_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: 437 Temperature: 1.050000 Total energy: -495.167591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.167591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.277217 (E_RNA) where: Base-Base interactions energy: -342.736 where: short stacking energy: -152.778 Base-Backbone interact. energy: -0.422 local terms energy: -159.119306 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 7.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -500.317764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.317764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.096933 (E_RNA) where: Base-Base interactions energy: -353.079 where: short stacking energy: -144.630 Base-Backbone interact. energy: -0.159 local terms energy: -153.859598 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 6.779 (S_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: 437 Temperature: 1.150000 Total energy: -473.557251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.557251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.629097 (E_RNA) where: Base-Base interactions energy: -325.606 where: short stacking energy: -138.811 Base-Backbone interact. energy: -0.289 local terms energy: -154.734264 where: bonds (distance) C4'-P energy: -25.866 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -43.143 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -430.312484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.312484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.337232 (E_RNA) where: Base-Base interactions energy: -313.667 where: short stacking energy: -118.261 Base-Backbone interact. energy: -0.383 local terms energy: -120.287671 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -398.249553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.249553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.710523 (E_RNA) where: Base-Base interactions energy: -267.865 where: short stacking energy: -104.015 Base-Backbone interact. energy: -0.243 local terms energy: -132.602988 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -23.164 tors. eta vs tors. theta energy: -29.199 Dist. restrs. and SS energy: 2.461 (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: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -367.164026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.164026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.468138 (E_RNA) where: Base-Base interactions energy: -263.058 where: short stacking energy: -105.019 Base-Backbone interact. energy: -0.537 local terms energy: -106.872650 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 3.304 (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: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -370.752345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.752345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.076803 (E_RNA) where: Base-Base interactions energy: -262.087 where: short stacking energy: -105.175 Base-Backbone interact. energy: -0.035 local terms energy: -110.954341 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 2.324 (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: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -530.797363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.797363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.137163 (E_RNA) where: Base-Base interactions energy: -375.737 where: short stacking energy: -148.492 Base-Backbone interact. energy: -0.178 local terms energy: -159.222908 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -45.811 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -517.375437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.375437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.642825 (E_RNA) where: Base-Base interactions energy: -364.185 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.470 local terms energy: -159.987807 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -44.841 Dist. restrs. and SS energy: 7.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -524.503890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.503890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.394244 (E_RNA) where: Base-Base interactions energy: -365.626 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.155 local terms energy: -163.613941 where: bonds (distance) C4'-P energy: -33.351 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -34.741 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -44.840 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -487.993649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.993649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.456970 (E_RNA) where: Base-Base interactions energy: -338.849 where: short stacking energy: -138.298 Base-Backbone interact. energy: -0.156 local terms energy: -155.451557 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -32.748 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 6.463 (S_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: 438 Temperature: 1.100000 Total energy: -480.354975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.354975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.707005 (E_RNA) where: Base-Base interactions energy: -331.284 where: short stacking energy: -142.250 Base-Backbone interact. energy: -0.821 local terms energy: -152.602236 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -34.138 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: 4.352 (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: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -464.012487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.012487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.375995 (E_RNA) where: Base-Base interactions energy: -339.915 where: short stacking energy: -152.061 Base-Backbone interact. energy: 0.038 local terms energy: -131.499642 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 7.364 (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: 438 Temperature: 1.200000 Total energy: -443.022053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.022053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.364898 (E_RNA) where: Base-Base interactions energy: -311.753 where: short stacking energy: -132.930 Base-Backbone interact. energy: -1.059 local terms energy: -137.552029 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 7.343 (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: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -396.405629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.405629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.786051 (E_RNA) where: Base-Base interactions energy: -278.376 where: short stacking energy: -120.371 Base-Backbone interact. energy: -0.268 local terms energy: -120.141922 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -412.959995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.959995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.623237 (E_RNA) where: Base-Base interactions energy: -274.050 where: short stacking energy: -101.707 Base-Backbone interact. energy: -1.180 local terms energy: -140.393563 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -32.968 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 2.663 (S_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: 438 Temperature: 1.350000 Total energy: -335.788166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.788166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.176964 (E_RNA) where: Base-Base interactions energy: -221.030 where: short stacking energy: -93.650 Base-Backbone interact. energy: -1.773 local terms energy: -116.373533 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 3.389 (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: 439 Temperature: 0.900000 Total energy: -538.368384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.368384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.391821 (E_RNA) where: Base-Base interactions energy: -384.054 where: short stacking energy: -166.981 Base-Backbone interact. energy: -0.103 local terms energy: -159.234914 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -43.829 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -531.313200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.313200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.376975 (E_RNA) where: Base-Base interactions energy: -380.751 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.101 local terms energy: -158.524437 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 8.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -527.253859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.253859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.621043 (E_RNA) where: Base-Base interactions energy: -374.412 where: short stacking energy: -153.610 Base-Backbone interact. energy: -1.090 local terms energy: -157.118715 where: bonds (distance) C4'-P energy: -33.335 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 5.367 (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: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -481.779465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.779465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.541547 (E_RNA) where: Base-Base interactions energy: -334.959 where: short stacking energy: -154.746 Base-Backbone interact. energy: -0.079 local terms energy: -152.503033 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -46.469 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -468.261142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.261142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.342797 (E_RNA) where: Base-Base interactions energy: -324.573 where: short stacking energy: -139.937 Base-Backbone interact. energy: -0.320 local terms energy: -151.448902 where: bonds (distance) C4'-P energy: -33.338 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -42.789 Dist. restrs. and SS energy: 8.082 (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: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -457.175257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.175257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.585113 (E_RNA) where: Base-Base interactions energy: -304.358 where: short stacking energy: -146.767 Base-Backbone interact. energy: -0.079 local terms energy: -158.147775 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -43.124 Dist. restrs. and SS energy: 5.410 (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: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -492.717522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.717522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.590442 (E_RNA) where: Base-Base interactions energy: -355.067 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.937 local terms energy: -141.587066 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 4.873 (S_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: 439 Temperature: 1.250000 Total energy: -419.021747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.021747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.584926 (E_RNA) where: Base-Base interactions energy: -291.916 where: short stacking energy: -128.652 Base-Backbone interact. energy: -0.450 local terms energy: -128.218813 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 1.563 (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: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -389.241029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.241029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.791214 (E_RNA) where: Base-Base interactions energy: -274.047 where: short stacking energy: -130.077 Base-Backbone interact. energy: -0.189 local terms energy: -117.555203 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -343.810898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.810898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.183664 (E_RNA) where: Base-Base interactions energy: -231.485 where: short stacking energy: -97.643 Base-Backbone interact. energy: -1.341 local terms energy: -113.357778 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: 2.373 (S_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: 440 Temperature: 0.900000 Total energy: -524.866759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.866759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.126936 (E_RNA) where: Base-Base interactions energy: -372.322 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.541 local terms energy: -159.263287 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -28.984 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 7.260 (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: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -532.506875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.506875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.198905 (E_RNA) where: Base-Base interactions energy: -377.397 where: short stacking energy: -147.387 Base-Backbone interact. energy: -1.258 local terms energy: -159.543324 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -34.700 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 5.692 (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: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -520.402455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.402455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.909256 (E_RNA) where: Base-Base interactions energy: -376.670 where: short stacking energy: -158.282 Base-Backbone interact. energy: -0.107 local terms energy: -148.132551 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -41.774 Dist. restrs. and SS energy: 4.507 (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: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -491.610307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.610307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.033184 (E_RNA) where: Base-Base interactions energy: -348.734 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.074 local terms energy: -151.226135 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 8.423 (S_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: 440 Temperature: 1.100000 Total energy: -485.535910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.535910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.071428 (E_RNA) where: Base-Base interactions energy: -350.213 where: short stacking energy: -145.280 Base-Backbone interact. energy: -0.031 local terms energy: -139.827282 where: bonds (distance) C4'-P energy: -23.413 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -38.176 Dist. restrs. and SS energy: 4.536 (S_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: 440 Temperature: 1.150000 Total energy: -466.270713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.270713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.001212 (E_RNA) where: Base-Base interactions energy: -349.039 where: short stacking energy: -144.108 Base-Backbone interact. energy: -0.263 local terms energy: -123.699627 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 6.730 (S_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: 440 Temperature: 1.200000 Total energy: -501.073822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.073822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.823732 (E_RNA) where: Base-Base interactions energy: -366.598 where: short stacking energy: -151.405 Base-Backbone interact. energy: -0.597 local terms energy: -137.628386 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 3.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -403.360841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.360841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.333122 (E_RNA) where: Base-Base interactions energy: -271.481 where: short stacking energy: -103.294 Base-Backbone interact. energy: -0.829 local terms energy: -133.023173 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -34.726 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 1.972 (S_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: 440 Temperature: 1.300000 Total energy: -387.281019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.281019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.212773 (E_RNA) where: Base-Base interactions energy: -260.699 where: short stacking energy: -122.336 Base-Backbone interact. energy: -0.134 local terms energy: -130.379581 where: bonds (distance) C4'-P energy: -20.668 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 3.932 (S_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: 440 Temperature: 1.350000 Total energy: -374.485656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.485656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.811480 (E_RNA) where: Base-Base interactions energy: -263.654 where: short stacking energy: -117.859 Base-Backbone interact. energy: -0.171 local terms energy: -112.986347 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -26.440 Dist. restrs. and SS energy: 2.326 (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: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -540.866582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.866582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.862895 (E_RNA) where: Base-Base interactions energy: -373.099 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.570 local terms energy: -171.193957 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -531.297591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.297591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.252111 (E_RNA) where: Base-Base interactions energy: -369.776 where: short stacking energy: -152.614 Base-Backbone interact. energy: -0.648 local terms energy: -164.827536 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -512.644376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.644376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.499002 (E_RNA) where: Base-Base interactions energy: -376.050 where: short stacking energy: -161.591 Base-Backbone interact. energy: 0.126 local terms energy: -143.574990 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 6.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -475.408800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.408800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.979706 (E_RNA) where: Base-Base interactions energy: -337.313 where: short stacking energy: -138.205 Base-Backbone interact. energy: -0.484 local terms energy: -146.182503 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -21.672 tors. eta vs tors. theta energy: -43.899 Dist. restrs. and SS energy: 8.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -470.723786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.723786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.337459 (E_RNA) where: Base-Base interactions energy: -325.972 where: short stacking energy: -143.913 Base-Backbone interact. energy: -0.348 local terms energy: -150.017662 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -41.088 Dist. restrs. and SS energy: 5.614 (S_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: 441 Temperature: 1.150000 Total energy: -505.161870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.161870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.866301 (E_RNA) where: Base-Base interactions energy: -367.276 where: short stacking energy: -144.383 Base-Backbone interact. energy: -0.143 local terms energy: -141.447495 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -43.342 Dist. restrs. and SS energy: 3.704 (S_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: 441 Temperature: 1.200000 Total energy: -453.102110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.102110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.188003 (E_RNA) where: Base-Base interactions energy: -324.667 where: short stacking energy: -139.543 Base-Backbone interact. energy: -0.202 local terms energy: -136.318196 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 8.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -405.089530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.089530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.180881 (E_RNA) where: Base-Base interactions energy: -264.652 where: short stacking energy: -121.099 Base-Backbone interact. energy: 0.002 local terms energy: -142.531255 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -32.254 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -362.933061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.933061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.445711 (E_RNA) where: Base-Base interactions energy: -258.494 where: short stacking energy: -110.533 Base-Backbone interact. energy: -0.858 local terms energy: -108.093639 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -23.368 Dist. restrs. and SS energy: 4.513 (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: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -373.740774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.740774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.878652 (E_RNA) where: Base-Base interactions energy: -261.940 where: short stacking energy: -116.394 Base-Backbone interact. energy: -0.093 local terms energy: -113.845711 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -30.208 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -535.970211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.970211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.444188 (E_RNA) where: Base-Base interactions energy: -384.910 where: short stacking energy: -153.611 Base-Backbone interact. energy: -0.130 local terms energy: -156.403483 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: 5.474 (S_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: 442 Temperature: 0.950000 Total energy: -513.676190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.676190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.424184 (E_RNA) where: Base-Base interactions energy: -361.506 where: short stacking energy: -154.860 Base-Backbone interact. energy: -0.868 local terms energy: -156.050217 where: bonds (distance) C4'-P energy: -30.201 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -523.702826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.702826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.623050 (E_RNA) where: Base-Base interactions energy: -366.672 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.712 local terms energy: -163.238696 where: bonds (distance) C4'-P energy: -31.918 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -45.100 Dist. restrs. and SS energy: 6.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -497.281290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.281290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.713640 (E_RNA) where: Base-Base interactions energy: -342.530 where: short stacking energy: -142.970 Base-Backbone interact. energy: -1.025 local terms energy: -160.158609 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -35.227 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 6.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -467.286256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.286256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.119961 (E_RNA) where: Base-Base interactions energy: -336.888 where: short stacking energy: -139.839 Base-Backbone interact. energy: -0.081 local terms energy: -134.151131 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -34.934 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -465.504234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.504234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.960818 (E_RNA) where: Base-Base interactions energy: -325.648 where: short stacking energy: -141.670 Base-Backbone interact. energy: -0.098 local terms energy: -149.214599 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 9.457 (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: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -440.715388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.715388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.699400 (E_RNA) where: Base-Base interactions energy: -306.008 where: short stacking energy: -122.650 Base-Backbone interact. energy: -0.554 local terms energy: -142.137347 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 7.984 (S_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: -429.683250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.683250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.712702 (E_RNA) where: Base-Base interactions energy: -285.667 where: short stacking energy: -114.236 Base-Backbone interact. energy: -1.340 local terms energy: -143.705527 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -377.104828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.104828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.407887 (E_RNA) where: Base-Base interactions energy: -269.045 where: short stacking energy: -105.909 Base-Backbone interact. energy: -0.423 local terms energy: -109.939289 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -23.865 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -359.590160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.590160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.536189 (E_RNA) where: Base-Base interactions energy: -249.791 where: short stacking energy: -102.277 Base-Backbone interact. energy: -0.033 local terms energy: -111.711720 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -15.726 Dist. restrs. and SS energy: 1.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -543.877947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.877947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.068328 (E_RNA) where: Base-Base interactions energy: -384.292 where: short stacking energy: -157.974 Base-Backbone interact. energy: 0.563 local terms energy: -165.339907 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -45.346 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -527.049638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.049638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.710849 (E_RNA) where: Base-Base interactions energy: -370.896 where: short stacking energy: -161.913 Base-Backbone interact. energy: 0.057 local terms energy: -160.872570 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -527.370574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.370574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.969610 (E_RNA) where: Base-Base interactions energy: -382.269 where: short stacking energy: -164.199 Base-Backbone interact. energy: 0.034 local terms energy: -151.734687 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -45.839 Dist. restrs. and SS energy: 6.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -492.972323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.972323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.348315 (E_RNA) where: Base-Base interactions energy: -344.246 where: short stacking energy: -158.985 Base-Backbone interact. energy: -0.295 local terms energy: -156.806949 where: bonds (distance) C4'-P energy: -34.824 bonds (distance) P-C4' energy: -33.286 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -45.713 Dist. restrs. and SS energy: 8.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -500.370016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.370016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.411065 (E_RNA) where: Base-Base interactions energy: -364.287 where: short stacking energy: -152.868 Base-Backbone interact. energy: -0.170 local terms energy: -142.954328 where: bonds (distance) C4'-P energy: -25.660 bonds (distance) P-C4' energy: -27.154 flat angles C4'-P-C4' energy: -26.856 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 7.041 (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: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -479.255467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.255467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.964412 (E_RNA) where: Base-Base interactions energy: -333.974 where: short stacking energy: -145.344 Base-Backbone interact. energy: -0.196 local terms energy: -152.794479 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -42.302 Dist. restrs. and SS energy: 7.709 (S_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: 443 Temperature: 1.200000 Total energy: -437.380147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.380147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.499182 (E_RNA) where: Base-Base interactions energy: -312.091 where: short stacking energy: -133.489 Base-Backbone interact. energy: -0.525 local terms energy: -129.883650 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -28.241 Dist. restrs. and SS energy: 5.119 (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: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -380.018783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.018783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.896075 (E_RNA) where: Base-Base interactions energy: -256.876 where: short stacking energy: -107.349 Base-Backbone interact. energy: 1.060 local terms energy: -127.079525 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -23.983 Dist. restrs. and SS energy: 2.877 (S_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: -399.517044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.517044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.112014 (E_RNA) where: Base-Base interactions energy: -272.934 where: short stacking energy: -110.577 Base-Backbone interact. energy: -0.453 local terms energy: -127.725195 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 1.595 (S_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: 443 Temperature: 1.350000 Total energy: -357.787282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.787282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.892824 (E_RNA) where: Base-Base interactions energy: -244.434 where: short stacking energy: -100.862 Base-Backbone interact. energy: -1.051 local terms energy: -116.407935 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 4.106 (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: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -532.249554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.249554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.449163 (E_RNA) where: Base-Base interactions energy: -375.312 where: short stacking energy: -150.190 Base-Backbone interact. energy: 0.214 local terms energy: -164.351518 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 7.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -534.734361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.734361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.659691 (E_RNA) where: Base-Base interactions energy: -373.593 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.023 local terms energy: -169.043911 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -32.913 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -52.661 Dist. restrs. and SS energy: 7.925 (S_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: 444 Temperature: 1.000000 Total energy: -492.710717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.710717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.566412 (E_RNA) where: Base-Base interactions energy: -338.510 where: short stacking energy: -146.907 Base-Backbone interact. energy: -0.124 local terms energy: -160.932088 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -44.684 Dist. restrs. and SS energy: 6.856 (S_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: 444 Temperature: 1.050000 Total energy: -519.451158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.451158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.628044 (E_RNA) where: Base-Base interactions energy: -360.215 where: short stacking energy: -139.844 Base-Backbone interact. energy: -0.971 local terms energy: -163.442535 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 5.177 (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: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -501.544934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.544934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.180878 (E_RNA) where: Base-Base interactions energy: -363.307 where: short stacking energy: -141.411 Base-Backbone interact. energy: 0.171 local terms energy: -145.044175 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -41.038 Dist. restrs. and SS energy: 6.636 (S_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: 444 Temperature: 1.150000 Total energy: -465.857701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.857701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.858188 (E_RNA) where: Base-Base interactions energy: -323.190 where: short stacking energy: -136.615 Base-Backbone interact. energy: -0.636 local terms energy: -148.032332 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -41.196 Dist. restrs. and SS energy: 6.000 (S_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: 444 Temperature: 1.200000 Total energy: -438.955624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.955624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.150933 (E_RNA) where: Base-Base interactions energy: -314.227 where: short stacking energy: -128.411 Base-Backbone interact. energy: 1.306 local terms energy: -130.229317 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -32.108 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -385.591525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.591525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.764560 (E_RNA) where: Base-Base interactions energy: -268.490 where: short stacking energy: -115.274 Base-Backbone interact. energy: 0.512 local terms energy: -118.786453 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -387.356286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.356286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.479248 (E_RNA) where: Base-Base interactions energy: -274.738 where: short stacking energy: -107.788 Base-Backbone interact. energy: -0.350 local terms energy: -115.391408 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -26.356 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -340.874300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.874300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.567884 (E_RNA) where: Base-Base interactions energy: -242.410 where: short stacking energy: -101.793 Base-Backbone interact. energy: -1.708 local terms energy: -100.449344 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -529.799376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.799376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.749322 (E_RNA) where: Base-Base interactions energy: -375.651 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.004 local terms energy: -160.094165 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -47.420 Dist. restrs. and SS energy: 5.950 (S_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: 445 Temperature: 0.950000 Total energy: -534.895083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.895083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.976308 (E_RNA) where: Base-Base interactions energy: -382.034 where: short stacking energy: -156.538 Base-Backbone interact. energy: -0.781 local terms energy: -157.161042 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 5.081 (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: 4 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -487.279056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.279056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.191446 (E_RNA) where: Base-Base interactions energy: -345.464 where: short stacking energy: -143.777 Base-Backbone interact. energy: -0.145 local terms energy: -149.582158 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -45.285 Dist. restrs. and SS energy: 7.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -503.102103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.102103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.016590 (E_RNA) where: Base-Base interactions energy: -362.936 where: short stacking energy: -149.539 Base-Backbone interact. energy: -0.216 local terms energy: -145.864457 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -47.496 Dist. restrs. and SS energy: 5.914 (S_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: 445 Temperature: 1.100000 Total energy: -480.791594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.791594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.186907 (E_RNA) where: Base-Base interactions energy: -342.167 where: short stacking energy: -150.791 Base-Backbone interact. energy: -0.117 local terms energy: -144.902491 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 6.395 (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: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -421.679051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.679051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.925875 (E_RNA) where: Base-Base interactions energy: -289.244 where: short stacking energy: -121.312 Base-Backbone interact. energy: -0.165 local terms energy: -133.516460 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -462.007205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.007205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.076492 (E_RNA) where: Base-Base interactions energy: -331.612 where: short stacking energy: -145.976 Base-Backbone interact. energy: -0.101 local terms energy: -134.363676 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -43.550 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -395.635066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.635066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.682186 (E_RNA) where: Base-Base interactions energy: -268.851 where: short stacking energy: -113.864 Base-Backbone interact. energy: -0.843 local terms energy: -126.987817 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -371.874337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.874337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.691881 (E_RNA) where: Base-Base interactions energy: -250.386 where: short stacking energy: -110.398 Base-Backbone interact. energy: -0.626 local terms energy: -124.680132 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -31.674 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -363.599758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.599758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.291153 (E_RNA) where: Base-Base interactions energy: -241.653 where: short stacking energy: -104.314 Base-Backbone interact. energy: -0.729 local terms energy: -125.908582 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -29.871 Dist. restrs. and SS energy: 4.691 (S_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: 446 Temperature: 0.900000 Total energy: -547.425325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.425325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.533798 (E_RNA) where: Base-Base interactions energy: -389.301 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.216 local terms energy: -164.017282 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: 6.108 (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: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -535.970001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.970001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.828721 (E_RNA) where: Base-Base interactions energy: -380.674 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.398 local terms energy: -160.757173 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -46.717 Dist. restrs. and SS energy: 5.859 (S_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: -487.261848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.261848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.808517 (E_RNA) where: Base-Base interactions energy: -344.130 where: short stacking energy: -152.789 Base-Backbone interact. energy: -0.645 local terms energy: -147.033519 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 4.547 (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: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -487.726096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.726096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.842114 (E_RNA) where: Base-Base interactions energy: -333.337 where: short stacking energy: -161.020 Base-Backbone interact. energy: -0.330 local terms energy: -160.175006 where: bonds (distance) C4'-P energy: -29.442 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 6.116 (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: 1 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -476.965741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.965741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.645655 (E_RNA) where: Base-Base interactions energy: -354.196 where: short stacking energy: -152.001 Base-Backbone interact. energy: -0.044 local terms energy: -130.405546 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -39.824 Dist. restrs. and SS energy: 7.680 (S_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: 446 Temperature: 1.150000 Total energy: -436.415422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.415422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.359203 (E_RNA) where: Base-Base interactions energy: -298.264 where: short stacking energy: -120.734 Base-Backbone interact. energy: -0.402 local terms energy: -139.692626 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 1.944 (S_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: 446 Temperature: 1.200000 Total energy: -477.006346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.006346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.862017 (E_RNA) where: Base-Base interactions energy: -345.368 where: short stacking energy: -152.044 Base-Backbone interact. energy: -0.123 local terms energy: -137.371034 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -43.656 Dist. restrs. and SS energy: 5.856 (S_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: 446 Temperature: 1.250000 Total energy: -370.493173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.493173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.487244 (E_RNA) where: Base-Base interactions energy: -254.308 where: short stacking energy: -116.561 Base-Backbone interact. energy: -0.585 local terms energy: -120.593606 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 4.994 (S_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: 446 Temperature: 1.300000 Total energy: -391.580536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.580536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.705531 (E_RNA) where: Base-Base interactions energy: -275.734 where: short stacking energy: -134.986 Base-Backbone interact. energy: 0.253 local terms energy: -122.224754 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: 6.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -350.875382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.875382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.760273 (E_RNA) where: Base-Base interactions energy: -240.421 where: short stacking energy: -94.667 Base-Backbone interact. energy: 0.141 local terms energy: -113.480438 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 2.885 (S_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: 447 Temperature: 0.900000 Total energy: -527.832314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.832314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.844930 (E_RNA) where: Base-Base interactions energy: -365.060 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.068 local terms energy: -169.716602 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -25.612 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -526.942179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.942179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.955146 (E_RNA) where: Base-Base interactions energy: -380.332 where: short stacking energy: -156.468 Base-Backbone interact. energy: -0.098 local terms energy: -153.524632 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -47.567 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -485.051633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.051633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.518254 (E_RNA) where: Base-Base interactions energy: -343.921 where: short stacking energy: -139.005 Base-Backbone interact. energy: -0.071 local terms energy: -147.526567 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 6.467 (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: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -490.365267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.365267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.692281 (E_RNA) where: Base-Base interactions energy: -349.675 where: short stacking energy: -158.522 Base-Backbone interact. energy: -0.253 local terms energy: -146.763765 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -42.196 Dist. restrs. and SS energy: 6.327 (S_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: 447 Temperature: 1.100000 Total energy: -486.962095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.962095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.135409 (E_RNA) where: Base-Base interactions energy: -340.699 where: short stacking energy: -149.655 Base-Backbone interact. energy: -0.438 local terms energy: -149.998810 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -42.740 Dist. restrs. and SS energy: 4.173 (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: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -459.278157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.278157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.312875 (E_RNA) where: Base-Base interactions energy: -307.620 where: short stacking energy: -138.469 Base-Backbone interact. energy: -1.179 local terms energy: -157.513852 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -33.353 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -43.048 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -446.956290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.956290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.041782 (E_RNA) where: Base-Base interactions energy: -318.895 where: short stacking energy: -142.688 Base-Backbone interact. energy: -0.764 local terms energy: -134.382829 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 7.085 (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: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -371.626042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.626042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.578421 (E_RNA) where: Base-Base interactions energy: -240.155 where: short stacking energy: -99.830 Base-Backbone interact. energy: -0.047 local terms energy: -134.376502 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -30.358 Dist. restrs. and SS energy: 2.952 (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: 6 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -363.700656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.700656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.460630 (E_RNA) where: Base-Base interactions energy: -257.173 where: short stacking energy: -100.817 Base-Backbone interact. energy: -0.080 local terms energy: -111.207675 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -21.362 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -379.802968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.802968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.679337 (E_RNA) where: Base-Base interactions energy: -263.772 where: short stacking energy: -115.001 Base-Backbone interact. energy: 0.041 local terms energy: -117.948908 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -28.357 Dist. restrs. and SS energy: 1.876 (S_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: 448 Temperature: 0.900000 Total energy: -539.295922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.295922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.974808 (E_RNA) where: Base-Base interactions energy: -379.131 where: short stacking energy: -157.136 Base-Backbone interact. energy: -0.265 local terms energy: -164.578619 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -30.859 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 4.679 (S_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: 448 Temperature: 0.950000 Total energy: -524.862630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.862630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.950553 (E_RNA) where: Base-Base interactions energy: -366.917 where: short stacking energy: -160.238 Base-Backbone interact. energy: -0.255 local terms energy: -165.779105 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -35.528 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -46.306 Dist. restrs. and SS energy: 8.088 (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: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -498.031527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.031527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.197966 (E_RNA) where: Base-Base interactions energy: -347.116 where: short stacking energy: -146.439 Base-Backbone interact. energy: -0.089 local terms energy: -154.993106 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 4.166 (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: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -499.334077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.334077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.880049 (E_RNA) where: Base-Base interactions energy: -341.457 where: short stacking energy: -148.860 Base-Backbone interact. energy: -0.907 local terms energy: -163.515387 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -479.892835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.892835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.247574 (E_RNA) where: Base-Base interactions energy: -343.262 where: short stacking energy: -149.092 Base-Backbone interact. energy: -0.534 local terms energy: -142.450811 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 6.355 (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: 1 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -471.684477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.684477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.987198 (E_RNA) where: Base-Base interactions energy: -334.789 where: short stacking energy: -150.468 Base-Backbone interact. energy: -1.710 local terms energy: -139.488759 where: bonds (distance) C4'-P energy: -24.287 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -31.898 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -459.501106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.501106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.684175 (E_RNA) where: Base-Base interactions energy: -327.877 where: short stacking energy: -157.668 Base-Backbone interact. energy: -0.781 local terms energy: -140.025877 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 9.183 (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: 10 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -385.680334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.680334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.345545 (E_RNA) where: Base-Base interactions energy: -264.931 where: short stacking energy: -104.653 Base-Backbone interact. energy: -0.199 local terms energy: -126.216274 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -33.650 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -29.772 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -408.556471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.556471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.086119 (E_RNA) where: Base-Base interactions energy: -290.248 where: short stacking energy: -127.394 Base-Backbone interact. energy: -0.739 local terms energy: -122.099214 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -34.012 Dist. restrs. and SS energy: 4.530 (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: 448 Temperature: 1.350000 Total energy: -354.309105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.309105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.597623 (E_RNA) where: Base-Base interactions energy: -249.626 where: short stacking energy: -103.934 Base-Backbone interact. energy: -0.585 local terms energy: -108.386363 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 4.289 (S_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: 449 Temperature: 0.900000 Total energy: -531.805420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.805420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.396821 (E_RNA) where: Base-Base interactions energy: -372.000 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.297 local terms energy: -165.099527 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 5.591 (S_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: 449 Temperature: 0.950000 Total energy: -536.571066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.571066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.672847 (E_RNA) where: Base-Base interactions energy: -378.166 where: short stacking energy: -152.414 Base-Backbone interact. energy: -0.971 local terms energy: -162.535987 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -503.201061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.222653 (E_RNA) where: Base-Base interactions energy: -353.557 where: short stacking energy: -145.879 Base-Backbone interact. energy: -0.912 local terms energy: -152.753766 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 4.022 (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: 449 Temperature: 1.050000 Total energy: -489.889264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.889264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.043047 (E_RNA) where: Base-Base interactions energy: -345.807 where: short stacking energy: -149.829 Base-Backbone interact. energy: -0.661 local terms energy: -151.574950 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -31.495 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 8.154 (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: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -478.769947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.769947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.591139 (E_RNA) where: Base-Base interactions energy: -341.645 where: short stacking energy: -132.436 Base-Backbone interact. energy: -0.094 local terms energy: -140.852494 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -474.563385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.563385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.721546 (E_RNA) where: Base-Base interactions energy: -336.341 where: short stacking energy: -137.817 Base-Backbone interact. energy: -0.153 local terms energy: -144.227736 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -33.021 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -34.556 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -441.955726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.955726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.870078 (E_RNA) where: Base-Base interactions energy: -309.212 where: short stacking energy: -129.863 Base-Backbone interact. energy: -0.388 local terms energy: -136.270536 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 3.914 (S_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: 449 Temperature: 1.250000 Total energy: -381.370198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.370198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.951322 (E_RNA) where: Base-Base interactions energy: -264.987 where: short stacking energy: -108.972 Base-Backbone interact. energy: -0.058 local terms energy: -116.906909 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -30.735 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: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -378.039272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.039272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.889143 (E_RNA) where: Base-Base interactions energy: -257.111 where: short stacking energy: -105.411 Base-Backbone interact. energy: -0.174 local terms energy: -123.604867 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -23.100 Dist. restrs. and SS energy: 2.850 (S_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: 449 Temperature: 1.350000 Total energy: -345.311690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.311690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.896680 (E_RNA) where: Base-Base interactions energy: -248.572 where: short stacking energy: -106.811 Base-Backbone interact. energy: -0.785 local terms energy: -100.540418 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -544.921012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.921012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.231681 (E_RNA) where: Base-Base interactions energy: -389.741 where: short stacking energy: -166.817 Base-Backbone interact. energy: -0.596 local terms energy: -160.895157 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 6.311 (S_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: 450 Temperature: 0.950000 Total energy: -534.227522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.227522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.453605 (E_RNA) where: Base-Base interactions energy: -374.952 where: short stacking energy: -165.010 Base-Backbone interact. energy: -0.456 local terms energy: -167.045480 where: bonds (distance) C4'-P energy: -28.952 bonds (distance) P-C4' energy: -32.815 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 8.226 (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: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -490.589255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.589255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.217814 (E_RNA) where: Base-Base interactions energy: -348.854 where: short stacking energy: -151.972 Base-Backbone interact. energy: -0.419 local terms energy: -146.945344 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -469.346363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.346363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.160197 (E_RNA) where: Base-Base interactions energy: -327.639 where: short stacking energy: -136.559 Base-Backbone interact. energy: -0.090 local terms energy: -147.430637 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -500.950073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.950073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.179302 (E_RNA) where: Base-Base interactions energy: -357.650 where: short stacking energy: -152.299 Base-Backbone interact. energy: -0.556 local terms energy: -146.973096 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 4.229 (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: 1 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -461.556459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.556459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.258041 (E_RNA) where: Base-Base interactions energy: -337.121 where: short stacking energy: -140.548 Base-Backbone interact. energy: -0.554 local terms energy: -130.583304 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 6.702 (S_DIST_RNA) chem. 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: -435.488489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.488489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.378964 (E_RNA) where: Base-Base interactions energy: -304.623 where: short stacking energy: -137.408 Base-Backbone interact. energy: -0.626 local terms energy: -137.129867 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -42.028 Dist. restrs. and SS energy: 6.890 (S_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: 450 Temperature: 1.250000 Total energy: -383.905630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.905630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.805294 (E_RNA) where: Base-Base interactions energy: -272.458 where: short stacking energy: -117.307 Base-Backbone interact. energy: -0.275 local terms energy: -115.072603 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 3.900 (S_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: 450 Temperature: 1.300000 Total energy: -401.927704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.927704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.711433 (E_RNA) where: Base-Base interactions energy: -276.163 where: short stacking energy: -121.979 Base-Backbone interact. energy: -0.134 local terms energy: -128.414341 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -32.915 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 2.784 (S_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: 450 Temperature: 1.350000 Total energy: -342.944776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.944776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.472732 (E_RNA) where: Base-Base interactions energy: -223.066 where: short stacking energy: -84.588 Base-Backbone interact. energy: -0.258 local terms energy: -123.149273 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -540.126358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.126358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.278884 (E_RNA) where: Base-Base interactions energy: -381.052 where: short stacking energy: -153.912 Base-Backbone interact. energy: -0.544 local terms energy: -161.683044 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -525.757511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.757511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.286364 (E_RNA) where: Base-Base interactions energy: -374.035 where: short stacking energy: -154.301 Base-Backbone interact. energy: -0.163 local terms energy: -160.087705 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -44.581 Dist. restrs. and SS energy: 8.529 (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: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -512.764266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.764266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.506464 (E_RNA) where: Base-Base interactions energy: -361.980 where: short stacking energy: -152.328 Base-Backbone interact. energy: -0.003 local terms energy: -157.523669 where: bonds (distance) C4'-P energy: -35.437 bonds (distance) P-C4' energy: -27.036 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -45.465 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -475.374616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.374616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.177860 (E_RNA) where: Base-Base interactions energy: -336.597 where: short stacking energy: -141.930 Base-Backbone interact. energy: -0.224 local terms energy: -149.357592 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -34.803 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -40.264 Dist. restrs. and SS energy: 10.803 (S_DIST_RNA) chem. 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: -461.217342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.217342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.309442 (E_RNA) where: Base-Base interactions energy: -314.940 where: short stacking energy: -131.205 Base-Backbone interact. energy: -0.751 local terms energy: -151.619002 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -43.459 Dist. restrs. and SS energy: 6.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -462.699844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.699844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.740528 (E_RNA) where: Base-Base interactions energy: -336.983 where: short stacking energy: -139.955 Base-Backbone interact. energy: -0.796 local terms energy: -130.961503 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -35.802 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -471.992223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.992223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.743916 (E_RNA) where: Base-Base interactions energy: -330.893 where: short stacking energy: -141.985 Base-Backbone interact. energy: -0.487 local terms energy: -146.364067 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -39.970 Dist. restrs. and SS energy: 5.752 (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: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -415.711844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.711844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.336551 (E_RNA) where: Base-Base interactions energy: -287.461 where: short stacking energy: -119.152 Base-Backbone interact. energy: -1.041 local terms energy: -128.834873 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -31.753 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -414.703711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.703711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.537241 (E_RNA) where: Base-Base interactions energy: -287.786 where: short stacking energy: -120.767 Base-Backbone interact. energy: -0.969 local terms energy: -129.782795 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 3.834 (S_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: 451 Temperature: 1.350000 Total energy: -345.864978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.864978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.164213 (E_RNA) where: Base-Base interactions energy: -236.703 where: short stacking energy: -87.624 Base-Backbone interact. energy: 0.765 local terms energy: -114.225467 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -24.180 Dist. restrs. and SS energy: 4.299 (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: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -534.420268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.420268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.240978 (E_RNA) where: Base-Base interactions energy: -370.424 where: short stacking energy: -157.679 Base-Backbone interact. energy: 0.044 local terms energy: -170.860900 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -35.442 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 6.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -537.231959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.231959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.612703 (E_RNA) where: Base-Base interactions energy: -379.948 where: short stacking energy: -167.038 Base-Backbone interact. energy: -0.901 local terms energy: -163.764427 where: bonds (distance) C4'-P energy: -32.887 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -45.411 Dist. restrs. and SS energy: 7.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -493.493346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.493346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.154420 (E_RNA) where: Base-Base interactions energy: -351.872 where: short stacking energy: -147.706 Base-Backbone interact. energy: -1.115 local terms energy: -146.167455 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 5.661 (S_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: 452 Temperature: 1.050000 Total energy: -495.051537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.051537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.337787 (E_RNA) where: Base-Base interactions energy: -355.959 where: short stacking energy: -135.560 Base-Backbone interact. energy: -0.017 local terms energy: -144.361955 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -42.279 Dist. restrs. and SS energy: 5.286 (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: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -484.670665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.670665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.205498 (E_RNA) where: Base-Base interactions energy: -344.280 where: short stacking energy: -145.756 Base-Backbone interact. energy: -0.105 local terms energy: -145.820608 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -42.746 Dist. restrs. and SS energy: 5.535 (S_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: 452 Temperature: 1.150000 Total energy: -457.694879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.694879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.022415 (E_RNA) where: Base-Base interactions energy: -339.516 where: short stacking energy: -153.905 Base-Backbone interact. energy: -0.579 local terms energy: -128.926932 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 11.328 (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: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -456.595323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.595323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.117620 (E_RNA) where: Base-Base interactions energy: -315.561 where: short stacking energy: -148.372 Base-Backbone interact. energy: -0.293 local terms energy: -145.262915 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -43.353 Dist. restrs. and SS energy: 4.522 (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: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -414.851272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.851272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.015755 (E_RNA) where: Base-Base interactions energy: -303.187 where: short stacking energy: -121.556 Base-Backbone interact. energy: 0.637 local terms energy: -115.465310 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -410.152234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.152234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.878098 (E_RNA) where: Base-Base interactions energy: -288.178 where: short stacking energy: -125.489 Base-Backbone interact. energy: 1.269 local terms energy: -127.969137 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 4.726 (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: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -363.894602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.894602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.384038 (E_RNA) where: Base-Base interactions energy: -260.525 where: short stacking energy: -99.806 Base-Backbone interact. energy: -0.505 local terms energy: -109.353241 where: bonds (distance) C4'-P energy: -28.373 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -532.804355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.804355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.533326 (E_RNA) where: Base-Base interactions energy: -378.097 where: short stacking energy: -153.208 Base-Backbone interact. energy: -0.124 local terms energy: -162.312361 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -35.930 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 7.729 (S_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: 453 Temperature: 0.950000 Total energy: -526.028758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.028758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.247754 (E_RNA) where: Base-Base interactions energy: -379.681 where: short stacking energy: -158.754 Base-Backbone interact. energy: -0.141 local terms energy: -152.425948 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -42.366 Dist. restrs. and SS energy: 6.219 (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: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -500.795466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.795466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.870022 (E_RNA) where: Base-Base interactions energy: -344.154 where: short stacking energy: -143.833 Base-Backbone interact. energy: -0.106 local terms energy: -160.610005 where: bonds (distance) C4'-P energy: -32.989 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -44.482 Dist. restrs. and SS energy: 4.075 (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: 453 Temperature: 1.050000 Total energy: -483.896271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.896271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.057508 (E_RNA) where: Base-Base interactions energy: -354.045 where: short stacking energy: -141.021 Base-Backbone interact. energy: -0.806 local terms energy: -134.205648 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -40.617 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: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -468.006402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.006402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.911701 (E_RNA) where: Base-Base interactions energy: -316.820 where: short stacking energy: -132.143 Base-Backbone interact. energy: -0.455 local terms energy: -155.637053 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -41.699 Dist. restrs. and SS energy: 4.905 (S_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: 453 Temperature: 1.150000 Total energy: -456.836330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.836330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.397675 (E_RNA) where: Base-Base interactions energy: -330.211 where: short stacking energy: -128.759 Base-Backbone interact. energy: -0.337 local terms energy: -128.849188 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -40.343 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -447.965452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.965452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.117934 (E_RNA) where: Base-Base interactions energy: -324.370 where: short stacking energy: -144.137 Base-Backbone interact. energy: -0.918 local terms energy: -128.829890 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -43.537 Dist. restrs. and SS energy: 6.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -412.346819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.346819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.319573 (E_RNA) where: Base-Base interactions energy: -283.980 where: short stacking energy: -124.492 Base-Backbone interact. energy: -2.335 local terms energy: -129.004468 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -368.890049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.890049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.131463 (E_RNA) where: Base-Base interactions energy: -250.815 where: short stacking energy: -107.895 Base-Backbone interact. energy: -0.436 local terms energy: -119.879997 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -22.569 Dist. restrs. and SS energy: 2.241 (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: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -363.514180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.514180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.250732 (E_RNA) where: Base-Base interactions energy: -239.512 where: short stacking energy: -97.411 Base-Backbone interact. energy: 2.503 local terms energy: -130.241763 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 3.737 (S_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: 454 Temperature: 0.900000 Total energy: -541.357538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.357538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.951940 (E_RNA) where: Base-Base interactions energy: -377.197 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.183 local terms energy: -169.572076 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 5.594 (S_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: -529.111707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.111707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.486114 (E_RNA) where: Base-Base interactions energy: -378.302 where: short stacking energy: -154.958 Base-Backbone interact. energy: -0.296 local terms energy: -157.888506 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -43.377 Dist. restrs. and SS energy: 7.374 (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: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -495.712719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.712719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.315525 (E_RNA) where: Base-Base interactions energy: -348.415 where: short stacking energy: -147.020 Base-Backbone interact. energy: -0.577 local terms energy: -151.322672 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -44.033 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -496.154980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.154980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.803005 (E_RNA) where: Base-Base interactions energy: -342.362 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.043 local terms energy: -160.397877 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -34.328 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 6.648 (S_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: -460.919962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.919962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.366991 (E_RNA) where: Base-Base interactions energy: -326.345 where: short stacking energy: -147.379 Base-Backbone interact. energy: -0.094 local terms energy: -141.928521 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -42.334 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -444.483620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.483620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.288367 (E_RNA) where: Base-Base interactions energy: -316.747 where: short stacking energy: -115.482 Base-Backbone interact. energy: -0.397 local terms energy: -129.144112 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -29.128 Dist. restrs. and SS energy: 1.805 (S_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: 454 Temperature: 1.200000 Total energy: -430.190476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.190476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.843000 (E_RNA) where: Base-Base interactions energy: -311.585 where: short stacking energy: -132.212 Base-Backbone interact. energy: 0.021 local terms energy: -127.278967 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -34.409 Dist. restrs. and SS energy: 8.653 (S_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: 454 Temperature: 1.250000 Total energy: -413.050576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.050576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.533341 (E_RNA) where: Base-Base interactions energy: -289.574 where: short stacking energy: -123.678 Base-Backbone interact. energy: -0.898 local terms energy: -128.062073 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -40.255 Dist. restrs. and SS energy: 5.483 (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: 6 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -368.476887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.476887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.804650 (E_RNA) where: Base-Base interactions energy: -244.811 where: short stacking energy: -100.091 Base-Backbone interact. energy: -0.558 local terms energy: -125.434861 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -28.861 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -347.054274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.054274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.996641 (E_RNA) where: Base-Base interactions energy: -244.555 where: short stacking energy: -102.267 Base-Backbone interact. energy: -0.367 local terms energy: -107.073909 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 4.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -535.878433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.878433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.662299 (E_RNA) where: Base-Base interactions energy: -382.267 where: short stacking energy: -159.451 Base-Backbone interact. energy: -0.234 local terms energy: -161.161259 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -50.019 Dist. restrs. and SS energy: 7.784 (S_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: 455 Temperature: 0.950000 Total energy: -534.478476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.478476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.665025 (E_RNA) where: Base-Base interactions energy: -377.910 where: short stacking energy: -149.911 Base-Backbone interact. energy: -0.201 local terms energy: -160.554756 where: bonds (distance) C4'-P energy: -29.155 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -46.510 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -509.055407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.055407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.064339 (E_RNA) where: Base-Base interactions energy: -358.049 where: short stacking energy: -150.493 Base-Backbone interact. energy: -0.804 local terms energy: -157.211408 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -47.696 Dist. restrs. and SS energy: 7.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -479.675484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.675484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.900242 (E_RNA) where: Base-Base interactions energy: -332.049 where: short stacking energy: -133.047 Base-Backbone interact. energy: -0.348 local terms energy: -152.502927 where: bonds (distance) C4'-P energy: -24.679 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 5.225 (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: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -456.798688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.798688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.403357 (E_RNA) where: Base-Base interactions energy: -326.556 where: short stacking energy: -135.245 Base-Backbone interact. energy: -0.959 local terms energy: -136.888114 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 7.605 (S_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: 455 Temperature: 1.150000 Total energy: -450.158586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.158586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.918134 (E_RNA) where: Base-Base interactions energy: -325.648 where: short stacking energy: -125.485 Base-Backbone interact. energy: -0.724 local terms energy: -128.546216 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 4.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -441.417197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.417197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.555707 (E_RNA) where: Base-Base interactions energy: -307.461 where: short stacking energy: -136.428 Base-Backbone interact. energy: -0.024 local terms energy: -140.070094 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 6.139 (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: 10 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -449.136590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.136590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.364231 (E_RNA) where: Base-Base interactions energy: -305.801 where: short stacking energy: -143.151 Base-Backbone interact. energy: -1.081 local terms energy: -149.482075 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 7.228 (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: 6 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -397.636123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.636123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.448470 (E_RNA) where: Base-Base interactions energy: -277.850 where: short stacking energy: -125.786 Base-Backbone interact. energy: -0.586 local terms energy: -122.012874 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -26.023 Dist. restrs. and SS energy: 2.812 (S_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: 455 Temperature: 1.350000 Total energy: -332.866528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.866528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.580928 (E_RNA) where: Base-Base interactions energy: -249.881 where: short stacking energy: -98.544 Base-Backbone interact. energy: -0.450 local terms energy: -91.250649 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -15.714 Dist. restrs. and SS energy: 8.714 (S_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: 456 Temperature: 0.900000 Total energy: -535.251275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.251275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.423303 (E_RNA) where: Base-Base interactions energy: -380.483 where: short stacking energy: -160.164 Base-Backbone interact. energy: -0.218 local terms energy: -161.722528 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -34.326 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 7.172 (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: 456 Temperature: 0.950000 Total energy: -531.204873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.204873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.953329 (E_RNA) where: Base-Base interactions energy: -382.833 where: short stacking energy: -162.064 Base-Backbone interact. energy: -0.136 local terms energy: -155.983703 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -44.288 Dist. restrs. and SS energy: 7.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -505.610404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.610404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.350813 (E_RNA) where: Base-Base interactions energy: -349.695 where: short stacking energy: -158.342 Base-Backbone interact. energy: -0.276 local terms energy: -161.380455 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -45.888 Dist. restrs. and SS energy: 5.740 (S_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: 456 Temperature: 1.050000 Total energy: -517.249415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.249415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.990776 (E_RNA) where: Base-Base interactions energy: -374.136 where: short stacking energy: -169.411 Base-Backbone interact. energy: -0.795 local terms energy: -148.059469 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 5.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -470.265026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.265026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.973028 (E_RNA) where: Base-Base interactions energy: -319.433 where: short stacking energy: -133.302 Base-Backbone interact. energy: -0.359 local terms energy: -154.180218 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -475.037570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.037570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.427520 (E_RNA) where: Base-Base interactions energy: -341.603 where: short stacking energy: -147.028 Base-Backbone interact. energy: -0.011 local terms energy: -137.813100 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -31.594 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -45.580 Dist. restrs. and SS energy: 4.390 (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: 456 Temperature: 1.200000 Total energy: -457.980392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.980392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.109101 (E_RNA) where: Base-Base interactions energy: -318.757 where: short stacking energy: -135.428 Base-Backbone interact. energy: -0.163 local terms energy: -145.188713 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -42.387 Dist. restrs. and SS energy: 6.129 (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: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -418.845454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.845454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.615345 (E_RNA) where: Base-Base interactions energy: -311.062 where: short stacking energy: -137.959 Base-Backbone interact. energy: -0.496 local terms energy: -115.057787 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -21.593 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -31.921 Dist. restrs. and SS energy: 7.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -378.501870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.501870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.995424 (E_RNA) where: Base-Base interactions energy: -256.234 where: short stacking energy: -98.979 Base-Backbone interact. energy: -1.432 local terms energy: -122.329628 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -26.904 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -332.193776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.193776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.041796 (E_RNA) where: Base-Base interactions energy: -222.156 where: short stacking energy: -93.244 Base-Backbone interact. energy: -1.550 local terms energy: -111.335456 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -23.077 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -533.312425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.312425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.103182 (E_RNA) where: Base-Base interactions energy: -374.898 where: short stacking energy: -148.748 Base-Backbone interact. energy: -0.753 local terms energy: -164.452130 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -32.262 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -47.171 Dist. restrs. and SS energy: 6.791 (S_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: 457 Temperature: 0.950000 Total energy: -535.064266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.064266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.025886 (E_RNA) where: Base-Base interactions energy: -375.377 where: short stacking energy: -157.760 Base-Backbone interact. energy: -1.303 local terms energy: -163.345910 where: bonds (distance) C4'-P energy: -33.802 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -513.950828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.950828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.161512 (E_RNA) where: Base-Base interactions energy: -377.072 where: short stacking energy: -158.483 Base-Backbone interact. energy: -0.253 local terms energy: -142.836315 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 6.211 (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: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -511.640861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.640861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.328289 (E_RNA) where: Base-Base interactions energy: -373.961 where: short stacking energy: -159.046 Base-Backbone interact. energy: -0.993 local terms energy: -142.373789 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -30.411 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -491.055031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.055031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.690986 (E_RNA) where: Base-Base interactions energy: -358.464 where: short stacking energy: -159.489 Base-Backbone interact. energy: -0.088 local terms energy: -139.139513 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -40.975 Dist. restrs. and SS energy: 6.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -464.317384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.317384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.326863 (E_RNA) where: Base-Base interactions energy: -337.651 where: short stacking energy: -148.288 Base-Backbone interact. energy: -0.600 local terms energy: -131.076056 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -32.369 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -437.925832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.925832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.965983 (E_RNA) where: Base-Base interactions energy: -300.399 where: short stacking energy: -129.325 Base-Backbone interact. energy: 0.290 local terms energy: -144.856620 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 7.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -432.758363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.758363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.175782 (E_RNA) where: Base-Base interactions energy: -309.250 where: short stacking energy: -130.980 Base-Backbone interact. energy: -0.719 local terms energy: -128.206131 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -32.626 Dist. restrs. and SS energy: 5.417 (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: 6 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -368.055148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.055148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.422830 (E_RNA) where: Base-Base interactions energy: -262.877 where: short stacking energy: -96.882 Base-Backbone interact. energy: -1.104 local terms energy: -105.442187 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -23.702 Dist. restrs. and SS energy: 1.368 (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: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -351.080026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.080026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.973160 (E_RNA) where: Base-Base interactions energy: -261.825 where: short stacking energy: -104.418 Base-Backbone interact. energy: 0.638 local terms energy: -92.785984 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 2.893 (S_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: 458 Temperature: 0.900000 Total energy: -542.605079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.605079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.819071 (E_RNA) where: Base-Base interactions energy: -384.025 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.092 local terms energy: -163.702200 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -36.226 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 5.214 (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: 7 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -530.212265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.212265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.859301 (E_RNA) where: Base-Base interactions energy: -366.961 where: short stacking energy: -152.088 Base-Backbone interact. energy: -0.645 local terms energy: -167.252852 where: bonds (distance) C4'-P energy: -33.681 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 4.647 (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: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -521.280621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.280621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.745667 (E_RNA) where: Base-Base interactions energy: -374.024 where: short stacking energy: -142.787 Base-Backbone interact. energy: 0.369 local terms energy: -151.090808 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -41.297 Dist. restrs. and SS energy: 3.465 (S_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: 458 Temperature: 1.050000 Total energy: -498.106215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.106215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.243755 (E_RNA) where: Base-Base interactions energy: -350.375 where: short stacking energy: -148.087 Base-Backbone interact. energy: -1.270 local terms energy: -152.598659 where: bonds (distance) C4'-P energy: -32.654 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 6.138 (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: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -485.980444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.980444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.485539 (E_RNA) where: Base-Base interactions energy: -348.062 where: short stacking energy: -153.285 Base-Backbone interact. energy: -0.386 local terms energy: -143.037186 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -42.331 Dist. restrs. and SS energy: 5.505 (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: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -461.117078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.117078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.075742 (E_RNA) where: Base-Base interactions energy: -319.204 where: short stacking energy: -137.987 Base-Backbone interact. energy: -0.567 local terms energy: -147.305174 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 5.959 (S_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: 458 Temperature: 1.200000 Total energy: -480.171713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.171713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.615692 (E_RNA) where: Base-Base interactions energy: -334.612 where: short stacking energy: -147.423 Base-Backbone interact. energy: -1.114 local terms energy: -148.889227 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 4.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -417.177592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.177592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.559069 (E_RNA) where: Base-Base interactions energy: -307.730 where: short stacking energy: -123.718 Base-Backbone interact. energy: -0.350 local terms energy: -117.478786 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 8.381 (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: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -361.173510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.173510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.697814 (E_RNA) where: Base-Base interactions energy: -237.342 where: short stacking energy: -103.860 Base-Backbone interact. energy: -0.297 local terms energy: -126.058963 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 2.524 (S_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: 458 Temperature: 1.350000 Total energy: -359.663811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.663811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.176544 (E_RNA) where: Base-Base interactions energy: -251.749 where: short stacking energy: -103.249 Base-Backbone interact. energy: -0.031 local terms energy: -115.396697 where: bonds (distance) C4'-P energy: -12.958 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 7.513 (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: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -537.313904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.313904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.367004 (E_RNA) where: Base-Base interactions energy: -383.319 where: short stacking energy: -165.602 Base-Backbone interact. energy: -0.583 local terms energy: -159.465160 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -49.884 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -532.647444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.647444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.334654 (E_RNA) where: Base-Base interactions energy: -373.971 where: short stacking energy: -148.948 Base-Backbone interact. energy: -0.727 local terms energy: -164.637027 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -34.196 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 6.687 (S_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: 459 Temperature: 1.000000 Total energy: -518.872064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.872064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.424588 (E_RNA) where: Base-Base interactions energy: -372.791 where: short stacking energy: -160.596 Base-Backbone interact. energy: -0.196 local terms energy: -151.437345 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -44.949 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -472.041056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.041056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.897367 (E_RNA) where: Base-Base interactions energy: -319.558 where: short stacking energy: -145.423 Base-Backbone interact. energy: -0.979 local terms energy: -156.360304 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -41.184 Dist. restrs. and SS energy: 4.856 (S_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: 459 Temperature: 1.100000 Total energy: -502.395572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.395572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.227269 (E_RNA) where: Base-Base interactions energy: -352.089 where: short stacking energy: -156.084 Base-Backbone interact. energy: -0.073 local terms energy: -158.064869 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -48.165 Dist. restrs. and SS energy: 7.832 (S_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: 459 Temperature: 1.150000 Total energy: -469.661153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.661153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.254094 (E_RNA) where: Base-Base interactions energy: -324.639 where: short stacking energy: -149.296 Base-Backbone interact. energy: -0.600 local terms energy: -152.015327 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 7.593 (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: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -469.918791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.918791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.498143 (E_RNA) where: Base-Base interactions energy: -329.226 where: short stacking energy: -139.775 Base-Backbone interact. energy: -0.197 local terms energy: -144.075254 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -42.763 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -450.302448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.302448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.423033 (E_RNA) where: Base-Base interactions energy: -314.067 where: short stacking energy: -136.215 Base-Backbone interact. energy: -0.749 local terms energy: -140.606903 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -37.475 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -355.937655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.937655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.294154 (E_RNA) where: Base-Base interactions energy: -248.202 where: short stacking energy: -103.984 Base-Backbone interact. energy: -0.148 local terms energy: -109.943962 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -23.013 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: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -369.605152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.605152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.974102 (E_RNA) where: Base-Base interactions energy: -262.799 where: short stacking energy: -104.857 Base-Backbone interact. energy: -0.350 local terms energy: -109.824856 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -23.496 Dist. restrs. and SS energy: 3.369 (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: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -535.107566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.107566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.010625 (E_RNA) where: Base-Base interactions energy: -370.299 where: short stacking energy: -174.453 Base-Backbone interact. energy: -0.281 local terms energy: -170.431073 where: bonds (distance) C4'-P energy: -22.903 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -53.137 Dist. restrs. and SS energy: 5.903 (S_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: 460 Temperature: 0.950000 Total energy: -532.284494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.284494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.713412 (E_RNA) where: Base-Base interactions energy: -379.246 where: short stacking energy: -165.266 Base-Backbone interact. energy: -0.104 local terms energy: -158.363209 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -493.057803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.057803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.914327 (E_RNA) where: Base-Base interactions energy: -353.122 where: short stacking energy: -143.680 Base-Backbone interact. energy: -0.020 local terms energy: -145.772332 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 5.857 (S_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: 460 Temperature: 1.050000 Total energy: -482.872229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.872229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.839588 (E_RNA) where: Base-Base interactions energy: -336.704 where: short stacking energy: -146.007 Base-Backbone interact. energy: -0.434 local terms energy: -151.700941 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 5.967 (S_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: 460 Temperature: 1.100000 Total energy: -509.604403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.604403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.708680 (E_RNA) where: Base-Base interactions energy: -365.489 where: short stacking energy: -152.671 Base-Backbone interact. energy: -0.103 local terms energy: -150.116704 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -44.010 Dist. restrs. and SS energy: 6.104 (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: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -456.676258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.676258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.754976 (E_RNA) where: Base-Base interactions energy: -313.140 where: short stacking energy: -139.164 Base-Backbone interact. energy: -0.697 local terms energy: -149.918631 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -43.772 Dist. restrs. and SS energy: 7.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -459.533646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.533646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.212032 (E_RNA) where: Base-Base interactions energy: -329.448 where: short stacking energy: -137.025 Base-Backbone interact. energy: 0.206 local terms energy: -134.970390 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -43.887 Dist. restrs. and SS energy: 4.678 (S_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: 460 Temperature: 1.250000 Total energy: -452.912226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.912226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.940753 (E_RNA) where: Base-Base interactions energy: -329.984 where: short stacking energy: -142.798 Base-Backbone interact. energy: -0.110 local terms energy: -129.846700 where: bonds (distance) C4'-P energy: -21.483 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 7.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -381.784789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.784789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.194467 (E_RNA) where: Base-Base interactions energy: -267.661 where: short stacking energy: -108.789 Base-Backbone interact. energy: 0.375 local terms energy: -117.909261 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -30.417 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -354.868947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.868947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.560778 (E_RNA) where: Base-Base interactions energy: -234.685 where: short stacking energy: -97.663 Base-Backbone interact. energy: 0.040 local terms energy: -123.915240 where: bonds (distance) C4'-P energy: -32.476 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -27.474 Dist. restrs. and SS energy: 3.692 (S_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: -542.081240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.081240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.770846 (E_RNA) where: Base-Base interactions energy: -372.490 where: short stacking energy: -170.956 Base-Backbone interact. energy: -0.048 local terms energy: -176.232657 where: bonds (distance) C4'-P energy: -33.178 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -36.434 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 6.690 (S_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: 461 Temperature: 0.950000 Total energy: -539.210789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.210789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.651708 (E_RNA) where: Base-Base interactions energy: -394.451 where: short stacking energy: -161.886 Base-Backbone interact. energy: 0.045 local terms energy: -149.246484 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -44.225 Dist. restrs. and SS energy: 4.441 (S_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: 461 Temperature: 1.000000 Total energy: -491.314905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.314905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.495519 (E_RNA) where: Base-Base interactions energy: -346.988 where: short stacking energy: -147.521 Base-Backbone interact. energy: -1.020 local terms energy: -149.487805 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -33.835 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -41.308 Dist. restrs. and SS energy: 6.181 (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: 461 Temperature: 1.050000 Total energy: -501.045763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.045763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.417912 (E_RNA) where: Base-Base interactions energy: -355.753 where: short stacking energy: -166.404 Base-Backbone interact. energy: -0.612 local terms energy: -151.052337 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -44.102 Dist. restrs. and SS energy: 6.372 (S_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: 461 Temperature: 1.100000 Total energy: -488.071151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.071151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.390488 (E_RNA) where: Base-Base interactions energy: -352.088 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.627 local terms energy: -140.676085 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 5.319 (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: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -484.904564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.904564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.962432 (E_RNA) where: Base-Base interactions energy: -340.470 where: short stacking energy: -141.622 Base-Backbone interact. energy: -0.333 local terms energy: -149.159450 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -461.229764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.229764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.328895 (E_RNA) where: Base-Base interactions energy: -319.227 where: short stacking energy: -139.825 Base-Backbone interact. energy: -0.241 local terms energy: -147.860602 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -41.854 Dist. restrs. and SS energy: 6.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -432.641347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.641347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.714295 (E_RNA) where: Base-Base interactions energy: -307.157 where: short stacking energy: -125.430 Base-Backbone interact. energy: -0.913 local terms energy: -131.645082 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 7.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -392.159809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.159809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.865134 (E_RNA) where: Base-Base interactions energy: -256.662 where: short stacking energy: -126.915 Base-Backbone interact. energy: 0.904 local terms energy: -138.107778 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 1.705 (S_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: 461 Temperature: 1.350000 Total energy: -371.726268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.726268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.688331 (E_RNA) where: Base-Base interactions energy: -256.845 where: short stacking energy: -95.914 Base-Backbone interact. energy: -1.487 local terms energy: -116.356442 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -24.474 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -537.695458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.695458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.717100 (E_RNA) where: Base-Base interactions energy: -384.827 where: short stacking energy: -161.078 Base-Backbone interact. energy: -0.502 local terms energy: -159.388637 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 7.022 (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: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -525.020355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.020355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.138377 (E_RNA) where: Base-Base interactions energy: -362.924 where: short stacking energy: -167.709 Base-Backbone interact. energy: 0.667 local terms energy: -168.881478 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -34.217 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -46.199 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -495.556445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.556445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.404809 (E_RNA) where: Base-Base interactions energy: -345.832 where: short stacking energy: -156.430 Base-Backbone interact. energy: -0.085 local terms energy: -154.487889 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 4.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -481.861496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.861496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.840758 (E_RNA) where: Base-Base interactions energy: -337.418 where: short stacking energy: -143.268 Base-Backbone interact. energy: -0.117 local terms energy: -152.306265 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 7.979 (S_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: 462 Temperature: 1.100000 Total energy: -496.540129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.540129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.852033 (E_RNA) where: Base-Base interactions energy: -358.205 where: short stacking energy: -148.387 Base-Backbone interact. energy: -0.200 local terms energy: -145.446773 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: 7.312 (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: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -465.285941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.285941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.137001 (E_RNA) where: Base-Base interactions energy: -331.003 where: short stacking energy: -137.073 Base-Backbone interact. energy: -0.771 local terms energy: -139.362973 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -475.417492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.417492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.322126 (E_RNA) where: Base-Base interactions energy: -336.020 where: short stacking energy: -143.412 Base-Backbone interact. energy: -0.582 local terms energy: -146.719686 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 7.905 (S_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: 462 Temperature: 1.250000 Total energy: -428.661752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.661752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.568231 (E_RNA) where: Base-Base interactions energy: -289.838 where: short stacking energy: -115.106 Base-Backbone interact. energy: -0.731 local terms energy: -139.998711 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 1.906 (S_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: 462 Temperature: 1.300000 Total energy: -392.338830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.338830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.872524 (E_RNA) where: Base-Base interactions energy: -284.453 where: short stacking energy: -114.429 Base-Backbone interact. energy: 1.267 local terms energy: -112.686671 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -22.008 Dist. restrs. and SS energy: 3.534 (S_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: 462 Temperature: 1.350000 Total energy: -413.474263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.474263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.385502 (E_RNA) where: Base-Base interactions energy: -291.297 where: short stacking energy: -122.171 Base-Backbone interact. energy: -0.494 local terms energy: -128.594559 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -26.990 Dist. restrs. and SS energy: 6.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -536.149243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.149243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.041656 (E_RNA) where: Base-Base interactions energy: -384.915 where: short stacking energy: -149.639 Base-Backbone interact. energy: -1.246 local terms energy: -156.880183 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -40.677 Dist. restrs. and SS energy: 6.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -496.844295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.844295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.221874 (E_RNA) where: Base-Base interactions energy: -335.586 where: short stacking energy: -151.278 Base-Backbone interact. energy: -0.261 local terms energy: -167.375401 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -25.601 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 6.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -514.660020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.660020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.482162 (E_RNA) where: Base-Base interactions energy: -352.416 where: short stacking energy: -162.916 Base-Backbone interact. energy: -0.099 local terms energy: -168.967159 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -31.901 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 6.822 (S_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: 463 Temperature: 1.050000 Total energy: -514.893963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.893963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.619133 (E_RNA) where: Base-Base interactions energy: -351.950 where: short stacking energy: -156.044 Base-Backbone interact. energy: -0.063 local terms energy: -168.606777 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -479.803221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.803221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.605104 (E_RNA) where: Base-Base interactions energy: -341.381 where: short stacking energy: -143.436 Base-Backbone interact. energy: -0.221 local terms energy: -143.003078 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 4.802 (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: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -445.602824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.602824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.985932 (E_RNA) where: Base-Base interactions energy: -316.543 where: short stacking energy: -123.004 Base-Backbone interact. energy: -0.834 local terms energy: -134.609127 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -22.581 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 6.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -448.986650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.986650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.300553 (E_RNA) where: Base-Base interactions energy: -324.449 where: short stacking energy: -140.440 Base-Backbone interact. energy: -0.059 local terms energy: -131.793048 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 7.314 (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: 463 Temperature: 1.250000 Total energy: -410.694303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.694303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.595655 (E_RNA) where: Base-Base interactions energy: -288.033 where: short stacking energy: -122.440 Base-Backbone interact. energy: -0.657 local terms energy: -123.905393 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 1.901 (S_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: -383.800657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.800657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.274516 (E_RNA) where: Base-Base interactions energy: -264.186 where: short stacking energy: -107.065 Base-Backbone interact. energy: -0.423 local terms energy: -120.665272 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -22.054 Dist. restrs. and SS energy: 1.474 (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: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -412.228528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.228528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.969206 (E_RNA) where: Base-Base interactions energy: -281.216 where: short stacking energy: -122.126 Base-Backbone interact. energy: -0.282 local terms energy: -136.471680 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -30.053 Dist. restrs. and SS energy: 5.741 (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: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -525.833112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.833112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.105309 (E_RNA) where: Base-Base interactions energy: -378.368 where: short stacking energy: -152.306 Base-Backbone interact. energy: -0.653 local terms energy: -153.085155 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -27.041 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 6.272 (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: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -518.722523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.722523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.408389 (E_RNA) where: Base-Base interactions energy: -367.206 where: short stacking energy: -163.159 Base-Backbone interact. energy: -0.031 local terms energy: -158.171722 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -525.198927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.198927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.909454 (E_RNA) where: Base-Base interactions energy: -370.326 where: short stacking energy: -163.462 Base-Backbone interact. energy: -0.004 local terms energy: -160.579721 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -33.898 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -482.799945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.799945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.864921 (E_RNA) where: Base-Base interactions energy: -343.809 where: short stacking energy: -150.894 Base-Backbone interact. energy: -0.644 local terms energy: -140.412253 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 2.065 (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: 464 Temperature: 1.100000 Total energy: -471.678791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.678791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.365573 (E_RNA) where: Base-Base interactions energy: -328.294 where: short stacking energy: -134.395 Base-Backbone interact. energy: -0.308 local terms energy: -146.763173 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -31.917 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -37.438 Dist. restrs. and SS energy: 3.687 (S_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: 464 Temperature: 1.150000 Total energy: -463.311966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.311966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.761821 (E_RNA) where: Base-Base interactions energy: -327.541 where: short stacking energy: -129.021 Base-Backbone interact. energy: -0.230 local terms energy: -140.990696 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -34.563 Dist. restrs. and SS energy: 5.450 (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: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -453.087447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.087447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.885258 (E_RNA) where: Base-Base interactions energy: -318.472 where: short stacking energy: -137.580 Base-Backbone interact. energy: -0.679 local terms energy: -138.734207 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -402.643854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.643854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.012188 (E_RNA) where: Base-Base interactions energy: -289.658 where: short stacking energy: -121.810 Base-Backbone interact. energy: 2.702 local terms energy: -118.055978 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -28.795 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -422.158874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.158874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.334966 (E_RNA) where: Base-Base interactions energy: -310.087 where: short stacking energy: -123.982 Base-Backbone interact. energy: -0.093 local terms energy: -118.155101 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -4.081 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 6.176 (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: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -371.612575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.612575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.153159 (E_RNA) where: Base-Base interactions energy: -262.102 where: short stacking energy: -98.662 Base-Backbone interact. energy: -1.711 local terms energy: -110.340125 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -525.889879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.889879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.035513 (E_RNA) where: Base-Base interactions energy: -364.330 where: short stacking energy: -148.276 Base-Backbone interact. energy: -0.165 local terms energy: -167.539948 where: bonds (distance) C4'-P energy: -30.547 bonds (distance) P-C4' energy: -33.992 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -531.964083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.964083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.988036 (E_RNA) where: Base-Base interactions energy: -369.428 where: short stacking energy: -165.242 Base-Backbone interact. energy: -0.659 local terms energy: -164.900404 where: bonds (distance) C4'-P energy: -35.929 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -500.158807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.158807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.775785 (E_RNA) where: Base-Base interactions energy: -356.238 where: short stacking energy: -143.999 Base-Backbone interact. energy: -0.446 local terms energy: -150.091797 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -42.288 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -474.489864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.489864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.110984 (E_RNA) where: Base-Base interactions energy: -345.267 where: short stacking energy: -139.186 Base-Backbone interact. energy: -0.239 local terms energy: -134.604693 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -39.316 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -480.106404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.106404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.665695 (E_RNA) where: Base-Base interactions energy: -333.196 where: short stacking energy: -134.530 Base-Backbone interact. energy: -0.360 local terms energy: -151.109603 where: bonds (distance) C4'-P energy: -30.244 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: 4.559 (S_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: 465 Temperature: 1.150000 Total energy: -451.900996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.900996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.069586 (E_RNA) where: Base-Base interactions energy: -317.131 where: short stacking energy: -136.904 Base-Backbone interact. energy: -0.205 local terms energy: -140.734097 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -446.911738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.911738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.058536 (E_RNA) where: Base-Base interactions energy: -315.149 where: short stacking energy: -142.437 Base-Backbone interact. energy: -0.961 local terms energy: -137.948418 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -33.685 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -456.325541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.325541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.260443 (E_RNA) where: Base-Base interactions energy: -326.638 where: short stacking energy: -127.536 Base-Backbone interact. energy: -0.037 local terms energy: -132.585319 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -389.431135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.431135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.735567 (E_RNA) where: Base-Base interactions energy: -275.768 where: short stacking energy: -119.003 Base-Backbone interact. energy: -0.332 local terms energy: -115.635891 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -370.689657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.689657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.286670 (E_RNA) where: Base-Base interactions energy: -253.346 where: short stacking energy: -105.647 Base-Backbone interact. energy: -0.752 local terms energy: -118.189439 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 1.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -530.949877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.949877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.751574 (E_RNA) where: Base-Base interactions energy: -365.166 where: short stacking energy: -150.764 Base-Backbone interact. energy: -0.413 local terms energy: -172.172578 where: bonds (distance) C4'-P energy: -34.618 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -46.960 Dist. restrs. and SS energy: 6.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -529.461229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.461229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.081992 (E_RNA) where: Base-Base interactions energy: -367.794 where: short stacking energy: -157.393 Base-Backbone interact. energy: -0.019 local terms energy: -168.269015 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -31.402 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -24.683 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 6.621 (S_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: 466 Temperature: 1.000000 Total energy: -508.368919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.368919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.807302 (E_RNA) where: Base-Base interactions energy: -364.848 where: short stacking energy: -145.792 Base-Backbone interact. energy: -0.474 local terms energy: -148.484891 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -31.592 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 5.438 (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: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -510.518617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.518617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.832040 (E_RNA) where: Base-Base interactions energy: -363.324 where: short stacking energy: -159.634 Base-Backbone interact. energy: -0.203 local terms energy: -155.305939 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 8.313 (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: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -455.654892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.654892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.769875 (E_RNA) where: Base-Base interactions energy: -319.111 where: short stacking energy: -130.568 Base-Backbone interact. energy: -0.784 local terms energy: -139.875288 where: bonds (distance) C4'-P energy: -26.462 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -484.128639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.128639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.836162 (E_RNA) where: Base-Base interactions energy: -342.581 where: short stacking energy: -143.289 Base-Backbone interact. energy: -0.514 local terms energy: -145.741508 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 4.708 (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: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -472.213607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.213607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.318431 (E_RNA) where: Base-Base interactions energy: -327.777 where: short stacking energy: -135.919 Base-Backbone interact. energy: -0.125 local terms energy: -150.416444 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -451.080329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.080329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.136948 (E_RNA) where: Base-Base interactions energy: -320.931 where: short stacking energy: -142.487 Base-Backbone interact. energy: -0.105 local terms energy: -135.101084 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -31.355 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -40.969 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -394.636664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.636664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.468183 (E_RNA) where: Base-Base interactions energy: -277.022 where: short stacking energy: -133.113 Base-Backbone interact. energy: -0.210 local terms energy: -120.235916 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -38.002 Dist. restrs. and SS energy: 2.832 (S_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: 466 Temperature: 1.350000 Total energy: -373.634163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.634163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.708905 (E_RNA) where: Base-Base interactions energy: -269.333 where: short stacking energy: -116.648 Base-Backbone interact. energy: -0.166 local terms energy: -105.209988 where: bonds (distance) C4'-P energy: -12.047 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -20.613 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -537.784875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.784875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.401611 (E_RNA) where: Base-Base interactions energy: -373.804 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.301 local terms energy: -169.297056 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -30.074 flat angles C4'-P-C4' energy: -36.303 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 5.617 (S_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: 467 Temperature: 0.950000 Total energy: -532.545433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.545433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.903913 (E_RNA) where: Base-Base interactions energy: -378.114 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.200 local terms energy: -160.589898 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 6.358 (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: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -507.979583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.979583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.054277 (E_RNA) where: Base-Base interactions energy: -361.192 where: short stacking energy: -149.413 Base-Backbone interact. energy: -0.479 local terms energy: -152.383218 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -45.408 Dist. restrs. and SS energy: 6.075 (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: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -496.287360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.287360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.477203 (E_RNA) where: Base-Base interactions energy: -343.553 where: short stacking energy: -163.497 Base-Backbone interact. energy: -0.001 local terms energy: -160.923225 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 8.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -449.457442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.457442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.354754 (E_RNA) where: Base-Base interactions energy: -318.454 where: short stacking energy: -132.495 Base-Backbone interact. energy: -0.298 local terms energy: -139.602951 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -36.467 Dist. restrs. and SS energy: 8.897 (S_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: 467 Temperature: 1.150000 Total energy: -461.791634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.791634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.227612 (E_RNA) where: Base-Base interactions energy: -340.934 where: short stacking energy: -135.566 Base-Backbone interact. energy: -0.168 local terms energy: -125.125155 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 4.436 (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: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -442.184919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.184919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.780805 (E_RNA) where: Base-Base interactions energy: -327.888 where: short stacking energy: -126.034 Base-Backbone interact. energy: 2.882 local terms energy: -121.774179 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 4.596 (S_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: 467 Temperature: 1.250000 Total energy: -459.904917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.904917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.443919 (E_RNA) where: Base-Base interactions energy: -328.720 where: short stacking energy: -137.039 Base-Backbone interact. energy: -0.247 local terms energy: -136.476604 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 5.539 (S_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: 467 Temperature: 1.300000 Total energy: -398.682518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.682518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.573626 (E_RNA) where: Base-Base interactions energy: -284.267 where: short stacking energy: -119.504 Base-Backbone interact. energy: -0.220 local terms energy: -116.086878 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -22.446 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -30.886 Dist. restrs. and SS energy: 1.891 (S_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: 467 Temperature: 1.350000 Total energy: -384.030314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.030314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.722315 (E_RNA) where: Base-Base interactions energy: -278.182 where: short stacking energy: -118.868 Base-Backbone interact. energy: -0.079 local terms energy: -109.461262 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -34.815 Dist. restrs. and SS energy: 3.692 (S_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: 468 Temperature: 0.900000 Total energy: -542.348989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.348989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.277550 (E_RNA) where: Base-Base interactions energy: -384.747 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.748 local terms energy: -162.783218 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -49.559 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -536.933104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.933104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.119873 (E_RNA) where: Base-Base interactions energy: -378.869 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.119 local terms energy: -165.131808 where: bonds (distance) C4'-P energy: -34.870 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -47.654 Dist. restrs. and SS energy: 7.187 (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: 468 Temperature: 1.000000 Total energy: -524.707608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.707608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.596288 (E_RNA) where: Base-Base interactions energy: -368.395 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.004 local terms energy: -161.197175 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -483.666607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.666607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.298586 (E_RNA) where: Base-Base interactions energy: -349.985 where: short stacking energy: -147.125 Base-Backbone interact. energy: -0.813 local terms energy: -140.500758 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 7.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -478.376883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.376883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.096545 (E_RNA) where: Base-Base interactions energy: -332.008 where: short stacking energy: -135.301 Base-Backbone interact. energy: -0.137 local terms energy: -151.951273 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 5.720 (S_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: 468 Temperature: 1.150000 Total energy: -476.511749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.511749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.658555 (E_RNA) where: Base-Base interactions energy: -332.579 where: short stacking energy: -138.750 Base-Backbone interact. energy: -2.079 local terms energy: -149.000510 where: bonds (distance) C4'-P energy: -21.055 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -458.735345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.735345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.688664 (E_RNA) where: Base-Base interactions energy: -322.528 where: short stacking energy: -131.104 Base-Backbone interact. energy: -0.324 local terms energy: -141.836726 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 5.953 (S_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: 468 Temperature: 1.250000 Total energy: -462.461598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.461598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.035481 (E_RNA) where: Base-Base interactions energy: -328.763 where: short stacking energy: -142.605 Base-Backbone interact. energy: -0.257 local terms energy: -141.015714 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 7.574 (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: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -395.319168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.319168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.126507 (E_RNA) where: Base-Base interactions energy: -273.372 where: short stacking energy: -109.459 Base-Backbone interact. energy: -1.030 local terms energy: -123.724259 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 2.807 (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: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -382.959763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.959763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.613692 (E_RNA) where: Base-Base interactions energy: -261.716 where: short stacking energy: -111.299 Base-Backbone interact. energy: 0.024 local terms energy: -122.921398 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -24.411 Dist. restrs. and SS energy: 1.654 (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: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -536.732935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.732935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.601571 (E_RNA) where: Base-Base interactions energy: -378.630 where: short stacking energy: -145.079 Base-Backbone interact. energy: -0.643 local terms energy: -162.328584 where: bonds (distance) C4'-P energy: -31.910 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -532.097928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.097928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.302513 (E_RNA) where: Base-Base interactions energy: -378.483 where: short stacking energy: -166.066 Base-Backbone interact. energy: -0.967 local terms energy: -158.852268 where: bonds (distance) C4'-P energy: -24.849 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -46.829 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -521.355019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.355019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.345974 (E_RNA) where: Base-Base interactions energy: -362.351 where: short stacking energy: -149.667 Base-Backbone interact. energy: -0.862 local terms energy: -163.132600 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 4.991 (S_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: 469 Temperature: 1.050000 Total energy: -492.487586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.487586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.882089 (E_RNA) where: Base-Base interactions energy: -367.490 where: short stacking energy: -150.222 Base-Backbone interact. energy: -0.609 local terms energy: -131.783536 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 7.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -459.271764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.271764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.095427 (E_RNA) where: Base-Base interactions energy: -328.479 where: short stacking energy: -139.314 Base-Backbone interact. energy: -0.437 local terms energy: -137.179103 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 6.824 (S_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: 469 Temperature: 1.150000 Total energy: -458.213260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.213260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.253639 (E_RNA) where: Base-Base interactions energy: -339.325 where: short stacking energy: -136.893 Base-Backbone interact. energy: -0.355 local terms energy: -124.573713 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 6.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -451.274331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.274331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.277037 (E_RNA) where: Base-Base interactions energy: -309.369 where: short stacking energy: -134.347 Base-Backbone interact. energy: -0.522 local terms energy: -148.385398 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -457.535063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.535063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.019970 (E_RNA) where: Base-Base interactions energy: -332.862 where: short stacking energy: -135.886 Base-Backbone interact. energy: 1.429 local terms energy: -130.586536 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -43.106 Dist. restrs. and SS energy: 4.485 (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: 8 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -434.885369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.885369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.787778 (E_RNA) where: Base-Base interactions energy: -305.158 where: short stacking energy: -130.946 Base-Backbone interact. energy: -0.088 local terms energy: -134.542310 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -40.659 Dist. restrs. and SS energy: 4.902 (S_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: 469 Temperature: 1.350000 Total energy: -413.234024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.234024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.367065 (E_RNA) where: Base-Base interactions energy: -303.844 where: short stacking energy: -118.922 Base-Backbone interact. energy: -1.313 local terms energy: -115.210236 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: 7.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -534.363391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.363391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.991529 (E_RNA) where: Base-Base interactions energy: -385.674 where: short stacking energy: -173.922 Base-Backbone interact. energy: -0.276 local terms energy: -155.041376 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -26.555 flat angles P-C4'-P energy: -21.092 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 6.628 (S_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: -542.970704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.970704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.767213 (E_RNA) where: Base-Base interactions energy: -387.053 where: short stacking energy: -152.784 Base-Backbone interact. energy: -1.176 local terms energy: -159.538673 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 4.797 (S_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: 470 Temperature: 1.000000 Total energy: -526.951233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.951233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.543098 (E_RNA) where: Base-Base interactions energy: -378.316 where: short stacking energy: -158.190 Base-Backbone interact. energy: -0.261 local terms energy: -153.966359 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -46.670 Dist. restrs. and SS energy: 5.592 (S_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: 470 Temperature: 1.050000 Total energy: -485.005337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.005337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.910220 (E_RNA) where: Base-Base interactions energy: -354.212 where: short stacking energy: -141.844 Base-Backbone interact. energy: -0.245 local terms energy: -136.453260 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -466.557545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.557545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.724935 (E_RNA) where: Base-Base interactions energy: -327.337 where: short stacking energy: -137.769 Base-Backbone interact. energy: -0.058 local terms energy: -145.329674 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -32.476 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -463.014302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.014302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.494493 (E_RNA) where: Base-Base interactions energy: -321.730 where: short stacking energy: -131.434 Base-Backbone interact. energy: -0.384 local terms energy: -144.380253 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 3.480 (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: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -449.414325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.414325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.456691 (E_RNA) where: Base-Base interactions energy: -309.129 where: short stacking energy: -131.173 Base-Backbone interact. energy: 1.509 local terms energy: -145.836814 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 4.042 (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: 470 Temperature: 1.250000 Total energy: -425.910825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.910825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.121669 (E_RNA) where: Base-Base interactions energy: -289.847 where: short stacking energy: -123.264 Base-Backbone interact. energy: -0.272 local terms energy: -137.003329 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -40.702 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -438.601375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.601375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.648883 (E_RNA) where: Base-Base interactions energy: -318.590 where: short stacking energy: -127.935 Base-Backbone interact. energy: -1.169 local terms energy: -124.890258 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -35.686 Dist. restrs. and SS energy: 6.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -422.063564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.063564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.782261 (E_RNA) where: Base-Base interactions energy: -304.157 where: short stacking energy: -120.315 Base-Backbone interact. energy: -0.103 local terms energy: -120.522077 where: bonds (distance) C4'-P energy: -11.400 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 2.719 (S_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: 471 Temperature: 0.900000 Total energy: -543.110243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.110243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.009203 (E_RNA) where: Base-Base interactions energy: -393.216 where: short stacking energy: -164.624 Base-Backbone interact. energy: -0.170 local terms energy: -155.623915 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 5.899 (S_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: 471 Temperature: 0.950000 Total energy: -536.525055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.525055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.589626 (E_RNA) where: Base-Base interactions energy: -386.008 where: short stacking energy: -149.156 Base-Backbone interact. energy: -0.579 local terms energy: -155.002190 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -514.489758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.489758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.829200 (E_RNA) where: Base-Base interactions energy: -363.828 where: short stacking energy: -141.446 Base-Backbone interact. energy: 0.061 local terms energy: -156.062267 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -30.608 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -43.164 Dist. restrs. and SS energy: 5.339 (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: 4 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -496.245415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.245415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.134115 (E_RNA) where: Base-Base interactions energy: -344.063 where: short stacking energy: -142.429 Base-Backbone interact. energy: -0.529 local terms energy: -158.542583 where: bonds (distance) C4'-P energy: -32.508 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 6.889 (S_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: 471 Temperature: 1.100000 Total energy: -470.284023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.284023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.033869 (E_RNA) where: Base-Base interactions energy: -327.765 where: short stacking energy: -122.677 Base-Backbone interact. energy: -0.603 local terms energy: -149.666704 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 7.750 (S_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: -453.957187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.957187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.047748 (E_RNA) where: Base-Base interactions energy: -341.298 where: short stacking energy: -141.469 Base-Backbone interact. energy: -0.148 local terms energy: -119.601559 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -35.687 Dist. restrs. and SS energy: 7.091 (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: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -457.270110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.270110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.404653 (E_RNA) where: Base-Base interactions energy: -321.668 where: short stacking energy: -139.468 Base-Backbone interact. energy: -0.288 local terms energy: -140.448653 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 5.135 (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: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -417.781195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.781195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.665463 (E_RNA) where: Base-Base interactions energy: -279.539 where: short stacking energy: -113.586 Base-Backbone interact. energy: -1.035 local terms energy: -140.091324 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 2.884 (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: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -405.596283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.596283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.291097 (E_RNA) where: Base-Base interactions energy: -282.020 where: short stacking energy: -123.892 Base-Backbone interact. energy: -0.522 local terms energy: -123.749847 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -35.161 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: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -408.491347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.491347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.084705 (E_RNA) where: Base-Base interactions energy: -296.967 where: short stacking energy: -126.373 Base-Backbone interact. energy: -0.556 local terms energy: -117.561966 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -34.742 Dist. restrs. and SS energy: 6.593 (S_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: 472 Temperature: 0.900000 Total energy: -547.634984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.634984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.662273 (E_RNA) where: Base-Base interactions energy: -386.413 where: short stacking energy: -160.186 Base-Backbone interact. energy: -0.157 local terms energy: -166.092369 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -529.440059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.440059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.821905 (E_RNA) where: Base-Base interactions energy: -371.755 where: short stacking energy: -154.800 Base-Backbone interact. energy: -0.313 local terms energy: -161.753969 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 4.382 (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: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -501.307210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.307210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.511827 (E_RNA) where: Base-Base interactions energy: -350.244 where: short stacking energy: -149.298 Base-Backbone interact. energy: -0.184 local terms energy: -154.084196 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -43.273 Dist. restrs. and SS energy: 3.205 (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: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -499.522151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.522151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.274535 (E_RNA) where: Base-Base interactions energy: -357.355 where: short stacking energy: -138.944 Base-Backbone interact. energy: -0.995 local terms energy: -146.923629 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 5.752 (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: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -451.381657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.381657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.444319 (E_RNA) where: Base-Base interactions energy: -331.492 where: short stacking energy: -132.220 Base-Backbone interact. energy: -0.231 local terms energy: -126.721581 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -32.024 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 7.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -472.837426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.837426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.608394 (E_RNA) where: Base-Base interactions energy: -346.660 where: short stacking energy: -138.484 Base-Backbone interact. energy: -0.227 local terms energy: -131.721804 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -42.452 Dist. restrs. and SS energy: 5.771 (S_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: -446.819687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.819687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.684836 (E_RNA) where: Base-Base interactions energy: -326.272 where: short stacking energy: -131.615 Base-Backbone interact. energy: -0.514 local terms energy: -124.898842 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 4.865 (S_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: 472 Temperature: 1.250000 Total energy: -460.229278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.229278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.598013 (E_RNA) where: Base-Base interactions energy: -335.140 where: short stacking energy: -134.289 Base-Backbone interact. energy: -0.825 local terms energy: -130.632575 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -366.288052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.288052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.175737 (E_RNA) where: Base-Base interactions energy: -255.479 where: short stacking energy: -93.217 Base-Backbone interact. energy: 6.860 local terms energy: -119.556477 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -20.488 Dist. restrs. and SS energy: 1.888 (S_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: 472 Temperature: 1.350000 Total energy: -431.259589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.259589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.719802 (E_RNA) where: Base-Base interactions energy: -304.914 where: short stacking energy: -136.076 Base-Backbone interact. energy: -0.157 local terms energy: -131.648919 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 5.460 (S_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: 473 Temperature: 0.900000 Total energy: -541.780838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.780838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.667396 (E_RNA) where: Base-Base interactions energy: -380.383 where: short stacking energy: -159.126 Base-Backbone interact. energy: -0.166 local terms energy: -167.117809 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -26.835 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 5.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -519.626771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.626771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.960284 (E_RNA) where: Base-Base interactions energy: -374.428 where: short stacking energy: -154.849 Base-Backbone interact. energy: -0.199 local terms energy: -149.333362 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -47.430 Dist. restrs. and SS energy: 4.334 (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: 5 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -512.106347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.106347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.363594 (E_RNA) where: Base-Base interactions energy: -357.511 where: short stacking energy: -143.587 Base-Backbone interact. energy: -0.573 local terms energy: -158.279732 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -34.980 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -44.098 Dist. restrs. and SS energy: 4.257 (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: 473 Temperature: 1.050000 Total energy: -495.870057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.870057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.095928 (E_RNA) where: Base-Base interactions energy: -345.944 where: short stacking energy: -152.105 Base-Backbone interact. energy: 0.702 local terms energy: -154.853372 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -33.188 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -473.036592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.036592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.540244 (E_RNA) where: Base-Base interactions energy: -330.274 where: short stacking energy: -144.656 Base-Backbone interact. energy: -0.072 local terms energy: -149.194424 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -45.046 Dist. restrs. and SS energy: 6.504 (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: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -469.252710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.252710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.490516 (E_RNA) where: Base-Base interactions energy: -340.354 where: short stacking energy: -148.130 Base-Backbone interact. energy: -0.004 local terms energy: -136.133098 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 7.238 (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: 10 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -452.892690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.892690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.054465 (E_RNA) where: Base-Base interactions energy: -325.720 where: short stacking energy: -133.688 Base-Backbone interact. energy: -1.001 local terms energy: -130.333176 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -19.644 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -431.233670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.233670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.001076 (E_RNA) where: Base-Base interactions energy: -305.480 where: short stacking energy: -128.637 Base-Backbone interact. energy: -0.600 local terms energy: -130.921550 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -40.573 Dist. restrs. and SS energy: 5.767 (S_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: 473 Temperature: 1.300000 Total energy: -392.007079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.007079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.133518 (E_RNA) where: Base-Base interactions energy: -275.332 where: short stacking energy: -102.948 Base-Backbone interact. energy: 0.953 local terms energy: -119.754334 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -29.653 Dist. restrs. and SS energy: 2.126 (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: 2 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -417.041352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.041352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.788715 (E_RNA) where: Base-Base interactions energy: -302.514 where: short stacking energy: -130.052 Base-Backbone interact. energy: -0.262 local terms energy: -120.012154 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -25.453 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -541.015028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.015028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.452868 (E_RNA) where: Base-Base interactions energy: -375.126 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.583 local terms energy: -168.744016 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -532.077922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.077922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.206647 (E_RNA) where: Base-Base interactions energy: -380.562 where: short stacking energy: -153.413 Base-Backbone interact. energy: -1.560 local terms energy: -160.084781 where: bonds (distance) C4'-P energy: -29.574 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 10.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -490.324312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.324312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.037050 (E_RNA) where: Base-Base interactions energy: -351.819 where: short stacking energy: -149.911 Base-Backbone interact. energy: -0.018 local terms energy: -143.200147 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 4.713 (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: 5 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -500.535597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.535597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.934146 (E_RNA) where: Base-Base interactions energy: -348.764 where: short stacking energy: -147.590 Base-Backbone interact. energy: -0.908 local terms energy: -156.262341 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 5.399 (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: 3 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -494.430073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.430073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.158181 (E_RNA) where: Base-Base interactions energy: -360.564 where: short stacking energy: -147.765 Base-Backbone interact. energy: -2.435 local terms energy: -138.159899 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 6.728 (S_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: 474 Temperature: 1.150000 Total energy: -480.755828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.755828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.690683 (E_RNA) where: Base-Base interactions energy: -344.880 where: short stacking energy: -148.774 Base-Backbone interact. energy: -1.449 local terms energy: -139.361873 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -448.381480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.381480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.641651 (E_RNA) where: Base-Base interactions energy: -323.828 where: short stacking energy: -133.744 Base-Backbone interact. energy: -0.256 local terms energy: -130.557677 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -35.222 Dist. restrs. and SS energy: 6.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -438.406190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.406190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.899220 (E_RNA) where: Base-Base interactions energy: -314.887 where: short stacking energy: -127.361 Base-Backbone interact. energy: -0.304 local terms energy: -129.707909 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 6.493 (S_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: 474 Temperature: 1.300000 Total energy: -427.902441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.902441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.496839 (E_RNA) where: Base-Base interactions energy: -306.603 where: short stacking energy: -130.923 Base-Backbone interact. energy: -0.795 local terms energy: -127.099328 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 6.594 (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: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -390.440572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.440572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.372740 (E_RNA) where: Base-Base interactions energy: -272.682 where: short stacking energy: -118.828 Base-Backbone interact. energy: -0.825 local terms energy: -118.865703 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 1.932 (S_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: 475 Temperature: 0.900000 Total energy: -535.005379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.005379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.291390 (E_RNA) where: Base-Base interactions energy: -378.390 where: short stacking energy: -156.596 Base-Backbone interact. energy: -0.180 local terms energy: -160.721960 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -44.063 Dist. restrs. and SS energy: 4.286 (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: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -527.748134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.748134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.031016 (E_RNA) where: Base-Base interactions energy: -383.320 where: short stacking energy: -159.517 Base-Backbone interact. energy: -0.667 local terms energy: -149.043347 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 5.283 (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: 475 Temperature: 1.000000 Total energy: -510.580137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.580137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.279601 (E_RNA) where: Base-Base interactions energy: -352.344 where: short stacking energy: -150.317 Base-Backbone interact. energy: -1.641 local terms energy: -161.294201 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -37.124 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 4.699 (S_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: 475 Temperature: 1.050000 Total energy: -488.164703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.164703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.362296 (E_RNA) where: Base-Base interactions energy: -345.483 where: short stacking energy: -153.926 Base-Backbone interact. energy: -0.103 local terms energy: -150.776857 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -31.472 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 8.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -490.035001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.035001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.913426 (E_RNA) where: Base-Base interactions energy: -348.499 where: short stacking energy: -161.342 Base-Backbone interact. energy: -0.731 local terms energy: -147.683465 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 6.878 (S_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: 475 Temperature: 1.150000 Total energy: -463.573104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.573104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.619502 (E_RNA) where: Base-Base interactions energy: -312.758 where: short stacking energy: -126.326 Base-Backbone interact. energy: -0.456 local terms energy: -155.406422 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 5.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -445.474431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.474431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.501685 (E_RNA) where: Base-Base interactions energy: -332.991 where: short stacking energy: -141.110 Base-Backbone interact. energy: 1.321 local terms energy: -119.832446 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 6.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -425.513614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.513614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.338475 (E_RNA) where: Base-Base interactions energy: -294.751 where: short stacking energy: -129.514 Base-Backbone interact. energy: -2.846 local terms energy: -133.741755 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -41.740 Dist. restrs. and SS energy: 5.825 (S_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: 475 Temperature: 1.300000 Total energy: -437.432343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.432343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.904564 (E_RNA) where: Base-Base interactions energy: -313.090 where: short stacking energy: -122.570 Base-Backbone interact. energy: -0.355 local terms energy: -130.459409 where: bonds (distance) C4'-P energy: -29.074 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 6.472 (S_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: 475 Temperature: 1.350000 Total energy: -386.299350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.299350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.296286 (E_RNA) where: Base-Base interactions energy: -278.731 where: short stacking energy: -119.443 Base-Backbone interact. energy: -0.044 local terms energy: -109.521503 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 1.997 (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: 7 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -529.252614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.252614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.879315 (E_RNA) where: Base-Base interactions energy: -365.933 where: short stacking energy: -154.900 Base-Backbone interact. energy: -0.925 local terms energy: -168.021455 where: bonds (distance) C4'-P energy: -35.872 bonds (distance) P-C4' energy: -30.886 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 5.627 (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: 4 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -534.434641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.434641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.851503 (E_RNA) where: Base-Base interactions energy: -383.660 where: short stacking energy: -160.503 Base-Backbone interact. energy: -0.491 local terms energy: -155.701331 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 5.417 (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: 5 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -506.018398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.018398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.138826 (E_RNA) where: Base-Base interactions energy: -354.655 where: short stacking energy: -152.484 Base-Backbone interact. energy: -1.340 local terms energy: -154.143614 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -49.057 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -487.377184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.377184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.817797 (E_RNA) where: Base-Base interactions energy: -340.012 where: short stacking energy: -142.215 Base-Backbone interact. energy: -0.260 local terms energy: -155.545712 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -45.978 Dist. restrs. and SS energy: 8.441 (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: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -477.563792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.563792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.575733 (E_RNA) where: Base-Base interactions energy: -335.170 where: short stacking energy: -125.295 Base-Backbone interact. energy: -1.412 local terms energy: -144.993332 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -33.964 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -37.350 Dist. restrs. and SS energy: 4.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -479.844591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.844591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.434501 (E_RNA) where: Base-Base interactions energy: -352.025 where: short stacking energy: -141.297 Base-Backbone interact. energy: -0.241 local terms energy: -135.168503 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 7.590 (S_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: 476 Temperature: 1.200000 Total energy: -459.834055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.834055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.554196 (E_RNA) where: Base-Base interactions energy: -317.081 where: short stacking energy: -129.881 Base-Backbone interact. energy: -0.005 local terms energy: -151.468128 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -42.592 Dist. restrs. and SS energy: 8.720 (S_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: 476 Temperature: 1.250000 Total energy: -439.129971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.129971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.925159 (E_RNA) where: Base-Base interactions energy: -303.677 where: short stacking energy: -123.844 Base-Backbone interact. energy: -1.281 local terms energy: -142.967028 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: 8.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -408.173043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.173043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.746523 (E_RNA) where: Base-Base interactions energy: -302.238 where: short stacking energy: -115.731 Base-Backbone interact. energy: -0.447 local terms energy: -109.062042 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -25.266 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 3.573 (S_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: 476 Temperature: 1.350000 Total energy: -382.693182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.693182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.289583 (E_RNA) where: Base-Base interactions energy: -259.923 where: short stacking energy: -110.383 Base-Backbone interact. energy: -0.157 local terms energy: -125.210520 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -29.883 Dist. restrs. and SS energy: 2.596 (S_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: 477 Temperature: 0.900000 Total energy: -536.018183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.018183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.782074 (E_RNA) where: Base-Base interactions energy: -373.019 where: short stacking energy: -163.034 Base-Backbone interact. energy: -0.314 local terms energy: -169.449131 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -35.958 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 6.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -519.166842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.166842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.344076 (E_RNA) where: Base-Base interactions energy: -361.453 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.702 local terms energy: -163.189887 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 6.177 (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: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -521.360018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.360018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.787423 (E_RNA) where: Base-Base interactions energy: -368.259 where: short stacking energy: -155.865 Base-Backbone interact. energy: -0.322 local terms energy: -158.206937 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -48.116 Dist. restrs. and SS energy: 5.427 (S_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: 477 Temperature: 1.050000 Total energy: -510.772424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.772424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.433696 (E_RNA) where: Base-Base interactions energy: -361.944 where: short stacking energy: -155.628 Base-Backbone interact. energy: -0.752 local terms energy: -152.737433 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 4.661 (S_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: 477 Temperature: 1.100000 Total energy: -483.200704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.200704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.939389 (E_RNA) where: Base-Base interactions energy: -329.198 where: short stacking energy: -137.158 Base-Backbone interact. energy: -0.087 local terms energy: -159.654291 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -43.780 Dist. restrs. and SS energy: 5.739 (S_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: 477 Temperature: 1.150000 Total energy: -462.402678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.402678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.170673 (E_RNA) where: Base-Base interactions energy: -326.175 where: short stacking energy: -134.326 Base-Backbone interact. energy: -0.587 local terms energy: -143.408682 where: bonds (distance) C4'-P energy: -31.205 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -34.523 Dist. restrs. and SS energy: 7.768 (S_DIST_RNA) chem. 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: -463.649034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.649034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.503496 (E_RNA) where: Base-Base interactions energy: -331.269 where: short stacking energy: -137.916 Base-Backbone interact. energy: -0.606 local terms energy: -139.628222 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -44.425 Dist. restrs. and SS energy: 7.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -429.236915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.236915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.582944 (E_RNA) where: Base-Base interactions energy: -309.268 where: short stacking energy: -137.903 Base-Backbone interact. energy: -0.873 local terms energy: -121.441741 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 2.346 (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: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -387.358547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.358547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.388415 (E_RNA) where: Base-Base interactions energy: -270.216 where: short stacking energy: -119.550 Base-Backbone interact. energy: -0.010 local terms energy: -124.161820 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 7.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -353.387917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.387917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.880495 (E_RNA) where: Base-Base interactions energy: -247.635 where: short stacking energy: -93.588 Base-Backbone interact. energy: -0.945 local terms energy: -106.300099 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -23.351 Dist. restrs. and SS energy: 1.493 (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: 478 Temperature: 0.900000 Total energy: -543.157495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.157495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.993668 (E_RNA) where: Base-Base interactions energy: -382.588 where: short stacking energy: -169.550 Base-Backbone interact. energy: -0.929 local terms energy: -165.476180 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 5.836 (S_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: 478 Temperature: 0.950000 Total energy: -522.628417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.628417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.651123 (E_RNA) where: Base-Base interactions energy: -367.137 where: short stacking energy: -151.309 Base-Backbone interact. energy: -0.053 local terms energy: -161.460454 where: bonds (distance) C4'-P energy: -29.556 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -25.765 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -510.036191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.036191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.731860 (E_RNA) where: Base-Base interactions energy: -351.465 where: short stacking energy: -157.894 Base-Backbone interact. energy: -0.290 local terms energy: -164.977271 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -33.192 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -24.766 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 6.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -515.625836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.625836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.280781 (E_RNA) where: Base-Base interactions energy: -368.209 where: short stacking energy: -146.832 Base-Backbone interact. energy: -0.124 local terms energy: -151.947900 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -42.743 Dist. restrs. and SS energy: 4.655 (S_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: 478 Temperature: 1.100000 Total energy: -476.698228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.698228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.519593 (E_RNA) where: Base-Base interactions energy: -351.998 where: short stacking energy: -146.001 Base-Backbone interact. energy: -0.725 local terms energy: -131.795690 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -41.232 Dist. restrs. and SS energy: 7.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -457.253557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.253557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.826023 (E_RNA) where: Base-Base interactions energy: -313.855 where: short stacking energy: -146.740 Base-Backbone interact. energy: -0.779 local terms energy: -150.192787 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -33.566 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -40.283 Dist. restrs. and SS energy: 7.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -475.003229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.003229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.692994 (E_RNA) where: Base-Base interactions energy: -344.155 where: short stacking energy: -130.728 Base-Backbone interact. energy: -0.793 local terms energy: -137.745053 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 7.690 (S_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: 478 Temperature: 1.250000 Total energy: -413.945606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.945606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.913198 (E_RNA) where: Base-Base interactions energy: -278.516 where: short stacking energy: -122.258 Base-Backbone interact. energy: -2.307 local terms energy: -136.090244 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 2.968 (S_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: 478 Temperature: 1.300000 Total energy: -365.840124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.840124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.285942 (E_RNA) where: Base-Base interactions energy: -251.076 where: short stacking energy: -106.750 Base-Backbone interact. energy: -0.786 local terms energy: -117.424297 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: 3.446 (S_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: 478 Temperature: 1.350000 Total energy: -345.508724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.508724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.099188 (E_RNA) where: Base-Base interactions energy: -248.198 where: short stacking energy: -97.503 Base-Backbone interact. energy: 3.414 local terms energy: -110.315235 where: bonds (distance) C4'-P energy: -29.467 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -15.498 Dist. restrs. and SS energy: 9.590 (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: 4 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -519.844916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.844916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.894974 (E_RNA) where: Base-Base interactions energy: -368.200 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.055 local terms energy: -157.640200 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 6.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -524.783749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.783749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.153597 (E_RNA) where: Base-Base interactions energy: -377.879 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.343 local terms energy: -151.931610 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -45.178 Dist. restrs. and SS energy: 5.370 (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: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -494.870965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.870965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.368761 (E_RNA) where: Base-Base interactions energy: -348.858 where: short stacking energy: -140.226 Base-Backbone interact. energy: -0.247 local terms energy: -149.263530 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 3.498 (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: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -519.327332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.327332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.444398 (E_RNA) where: Base-Base interactions energy: -367.300 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.123 local terms energy: -158.021488 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 6.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -471.076216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.076216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.282036 (E_RNA) where: Base-Base interactions energy: -324.211 where: short stacking energy: -150.979 Base-Backbone interact. energy: -0.855 local terms energy: -152.216631 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -41.517 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -483.360520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.360520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.647781 (E_RNA) where: Base-Base interactions energy: -333.531 where: short stacking energy: -144.059 Base-Backbone interact. energy: -0.017 local terms energy: -155.099896 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -44.653 Dist. restrs. and SS energy: 5.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -466.068869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.068869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.293243 (E_RNA) where: Base-Base interactions energy: -329.398 where: short stacking energy: -133.432 Base-Backbone interact. energy: -0.864 local terms energy: -140.031496 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -42.158 Dist. restrs. and SS energy: 4.224 (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: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -378.830786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.830786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.131623 (E_RNA) where: Base-Base interactions energy: -266.561 where: short stacking energy: -102.883 Base-Backbone interact. energy: -1.198 local terms energy: -113.372856 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -24.303 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: 2.301 (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: 2 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -374.083568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.083568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.208959 (E_RNA) where: Base-Base interactions energy: -258.625 where: short stacking energy: -108.784 Base-Backbone interact. energy: 2.489 local terms energy: -121.072876 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -31.044 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -341.323057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.323057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.555431 (E_RNA) where: Base-Base interactions energy: -248.061 where: short stacking energy: -110.512 Base-Backbone interact. energy: -0.802 local terms energy: -96.691603 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -19.122 Dist. restrs. and SS energy: 4.232 (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: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -522.081625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.081625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.007235 (E_RNA) where: Base-Base interactions energy: -369.477 where: short stacking energy: -160.629 Base-Backbone interact. energy: -0.135 local terms energy: -159.395279 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -44.772 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -520.337671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.337671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.083082 (E_RNA) where: Base-Base interactions energy: -374.703 where: short stacking energy: -162.557 Base-Backbone interact. energy: 0.232 local terms energy: -152.612858 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -46.666 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -517.221746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.221746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.022259 (E_RNA) where: Base-Base interactions energy: -369.769 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.430 local terms energy: -152.823009 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -45.654 Dist. restrs. and SS energy: 5.801 (S_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: 480 Temperature: 1.050000 Total energy: -502.803242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.803242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.593587 (E_RNA) where: Base-Base interactions energy: -364.131 where: short stacking energy: -151.067 Base-Backbone interact. energy: -0.148 local terms energy: -144.314596 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -43.671 Dist. restrs. and SS energy: 5.790 (S_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: 480 Temperature: 1.100000 Total energy: -473.497403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.497403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.685109 (E_RNA) where: Base-Base interactions energy: -343.379 where: short stacking energy: -149.618 Base-Backbone interact. energy: -0.580 local terms energy: -135.726784 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -44.372 Dist. restrs. and SS energy: 6.188 (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: 480 Temperature: 1.150000 Total energy: -471.410047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.410047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.076449 (E_RNA) where: Base-Base interactions energy: -331.447 where: short stacking energy: -145.283 Base-Backbone interact. energy: -0.364 local terms energy: -144.264748 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -42.515 Dist. restrs. and SS energy: 4.666 (S_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: 480 Temperature: 1.200000 Total energy: -426.462412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.462412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.817217 (E_RNA) where: Base-Base interactions energy: -315.249 where: short stacking energy: -126.382 Base-Backbone interact. energy: 0.755 local terms energy: -120.323274 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 8.355 (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: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -367.343461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.343461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.266897 (E_RNA) where: Base-Base interactions energy: -253.864 where: short stacking energy: -103.863 Base-Backbone interact. energy: -0.975 local terms energy: -121.427966 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -24.022 Dist. restrs. and SS energy: 8.923 (S_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: 480 Temperature: 1.300000 Total energy: -376.010377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.010377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.871654 (E_RNA) where: Base-Base interactions energy: -261.389 where: short stacking energy: -122.605 Base-Backbone interact. energy: -0.284 local terms energy: -117.199551 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -18.192 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 2.861 (S_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: 480 Temperature: 1.350000 Total energy: -343.057294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.057294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.753157 (E_RNA) where: Base-Base interactions energy: -231.032 where: short stacking energy: -92.955 Base-Backbone interact. energy: -0.747 local terms energy: -116.974136 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -26.863 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -20.252 Dist. restrs. and SS energy: 5.696 (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: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -536.453305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.453305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.464197 (E_RNA) where: Base-Base interactions energy: -374.192 where: short stacking energy: -168.551 Base-Backbone interact. energy: -0.224 local terms energy: -167.048821 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 5.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -512.459410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.459410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.076968 (E_RNA) where: Base-Base interactions energy: -365.423 where: short stacking energy: -153.989 Base-Backbone interact. energy: -0.105 local terms energy: -152.549150 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -517.194390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.194390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.721586 (E_RNA) where: Base-Base interactions energy: -374.213 where: short stacking energy: -146.013 Base-Backbone interact. energy: -0.065 local terms energy: -148.443664 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -38.470 Dist. restrs. and SS energy: 5.527 (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: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -508.055904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.055904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.050889 (E_RNA) where: Base-Base interactions energy: -360.601 where: short stacking energy: -151.819 Base-Backbone interact. energy: -0.187 local terms energy: -153.262976 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -44.017 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -474.819009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.819009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.769430 (E_RNA) where: Base-Base interactions energy: -343.424 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.146 local terms energy: -138.199919 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 6.950 (S_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: 481 Temperature: 1.150000 Total energy: -457.204232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.204232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.028775 (E_RNA) where: Base-Base interactions energy: -316.045 where: short stacking energy: -136.828 Base-Backbone interact. energy: -0.410 local terms energy: -146.573389 where: bonds (distance) C4'-P energy: -33.561 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -37.542 Dist. restrs. and SS energy: 5.825 (S_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: 481 Temperature: 1.200000 Total energy: -438.908129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.908129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.409619 (E_RNA) where: Base-Base interactions energy: -311.646 where: short stacking energy: -133.464 Base-Backbone interact. energy: -2.051 local terms energy: -132.712748 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -30.630 Dist. restrs. and SS energy: 7.501 (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: 2 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -406.372839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.372839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.019328 (E_RNA) where: Base-Base interactions energy: -287.676 where: short stacking energy: -106.003 Base-Backbone interact. energy: 1.451 local terms energy: -121.794504 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -22.572 Dist. restrs. and SS energy: 1.646 (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: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -358.558670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.558670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.214255 (E_RNA) where: Base-Base interactions energy: -239.485 where: short stacking energy: -100.989 Base-Backbone interact. energy: 0.510 local terms energy: -122.239704 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -35.945 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 2.656 (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: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -360.399142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.399142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.684426 (E_RNA) where: Base-Base interactions energy: -240.800 where: short stacking energy: -103.971 Base-Backbone interact. energy: -0.374 local terms energy: -121.510461 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 2.285 (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: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -534.440400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.440400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.457541 (E_RNA) where: Base-Base interactions energy: -366.003 where: short stacking energy: -159.332 Base-Backbone interact. energy: 0.016 local terms energy: -173.469741 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -29.960 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -53.304 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -525.209906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.209906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.048181 (E_RNA) where: Base-Base interactions energy: -369.474 where: short stacking energy: -152.349 Base-Backbone interact. energy: -0.802 local terms energy: -160.772011 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -515.717421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.717421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.723537 (E_RNA) where: Base-Base interactions energy: -372.744 where: short stacking energy: -163.642 Base-Backbone interact. energy: -0.139 local terms energy: -148.840810 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 6.006 (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: 4 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -513.811022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.811022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.968789 (E_RNA) where: Base-Base interactions energy: -366.832 where: short stacking energy: -153.013 Base-Backbone interact. energy: -1.260 local terms energy: -151.876806 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: 6.158 (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: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -511.601746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.601746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.999760 (E_RNA) where: Base-Base interactions energy: -356.948 where: short stacking energy: -152.520 Base-Backbone interact. energy: -1.024 local terms energy: -159.027700 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -43.604 Dist. restrs. and SS energy: 5.398 (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: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -460.934800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.934800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.083596 (E_RNA) where: Base-Base interactions energy: -330.049 where: short stacking energy: -131.723 Base-Backbone interact. energy: 0.470 local terms energy: -137.504914 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 6.149 (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: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -441.793645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.793645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.490156 (E_RNA) where: Base-Base interactions energy: -309.025 where: short stacking energy: -133.018 Base-Backbone interact. energy: -0.839 local terms energy: -136.625619 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -35.702 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: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -413.207958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.207958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.758764 (E_RNA) where: Base-Base interactions energy: -287.575 where: short stacking energy: -125.861 Base-Backbone interact. energy: -0.197 local terms energy: -127.986301 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -31.106 Dist. restrs. and SS energy: 2.551 (S_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: 482 Temperature: 1.300000 Total energy: -363.895786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.895786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.009417 (E_RNA) where: Base-Base interactions energy: -264.609 where: short stacking energy: -117.800 Base-Backbone interact. energy: 0.584 local terms energy: -104.984721 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -330.691391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.691391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.252644 (E_RNA) where: Base-Base interactions energy: -238.089 where: short stacking energy: -90.249 Base-Backbone interact. energy: -0.122 local terms energy: -96.041497 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -9.037 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -19.607 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -528.756331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.756331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.651854 (E_RNA) where: Base-Base interactions energy: -375.856 where: short stacking energy: -159.610 Base-Backbone interact. energy: -0.779 local terms energy: -156.016688 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -531.281046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.281046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.103558 (E_RNA) where: Base-Base interactions energy: -380.281 where: short stacking energy: -151.329 Base-Backbone interact. energy: -0.259 local terms energy: -154.563666 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -42.552 Dist. restrs. and SS energy: 3.823 (S_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: 483 Temperature: 1.000000 Total energy: -522.017913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.017913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.328795 (E_RNA) where: Base-Base interactions energy: -366.843 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.075 local terms energy: -162.410762 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 7.311 (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: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -502.533070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.533070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.493583 (E_RNA) where: Base-Base interactions energy: -359.020 where: short stacking energy: -149.577 Base-Backbone interact. energy: -0.816 local terms energy: -149.657294 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 6.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -502.090939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.090939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.621751 (E_RNA) where: Base-Base interactions energy: -361.445 where: short stacking energy: -149.964 Base-Backbone interact. energy: -0.664 local terms energy: -145.512480 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -31.144 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -40.976 Dist. restrs. and SS energy: 5.531 (S_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: 483 Temperature: 1.150000 Total energy: -471.669399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.669399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.931643 (E_RNA) where: Base-Base interactions energy: -326.773 where: short stacking energy: -144.253 Base-Backbone interact. energy: -0.659 local terms energy: -149.499054 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -42.210 Dist. restrs. and SS energy: 5.262 (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: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -430.523101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.523101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.408207 (E_RNA) where: Base-Base interactions energy: -303.615 where: short stacking energy: -138.610 Base-Backbone interact. energy: -0.193 local terms energy: -136.599559 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 9.885 (S_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: 483 Temperature: 1.250000 Total energy: -386.740413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.740413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.813371 (E_RNA) where: Base-Base interactions energy: -271.704 where: short stacking energy: -107.396 Base-Backbone interact. energy: -0.972 local terms energy: -120.137242 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 6.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -422.344747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.344747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.232510 (E_RNA) where: Base-Base interactions energy: -294.902 where: short stacking energy: -135.160 Base-Backbone interact. energy: -0.296 local terms energy: -130.034496 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -41.279 Dist. restrs. and SS energy: 2.888 (S_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: -337.376957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.376957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.721529 (E_RNA) where: Base-Base interactions energy: -231.643 where: short stacking energy: -100.177 Base-Backbone interact. energy: -1.262 local terms energy: -109.816321 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -21.658 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -546.281058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.281058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.310866 (E_RNA) where: Base-Base interactions energy: -384.101 where: short stacking energy: -160.920 Base-Backbone interact. energy: -0.063 local terms energy: -167.147478 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 5.030 (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: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -534.502603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.502603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.647749 (E_RNA) where: Base-Base interactions energy: -373.551 where: short stacking energy: -171.923 Base-Backbone interact. energy: -0.061 local terms energy: -166.035706 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -526.254888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.254888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.904289 (E_RNA) where: Base-Base interactions energy: -367.681 where: short stacking energy: -150.901 Base-Backbone interact. energy: 1.201 local terms energy: -166.424045 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -45.714 Dist. restrs. and SS energy: 6.649 (S_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: -514.082564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.082564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.803655 (E_RNA) where: Base-Base interactions energy: -356.945 where: short stacking energy: -149.139 Base-Backbone interact. energy: -0.219 local terms energy: -159.639710 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -45.512 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -513.506355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.506355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.906484 (E_RNA) where: Base-Base interactions energy: -368.655 where: short stacking energy: -153.898 Base-Backbone interact. energy: 0.469 local terms energy: -150.720843 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -33.867 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -43.239 Dist. restrs. and SS energy: 5.400 (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: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -469.312378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.312378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.330507 (E_RNA) where: Base-Base interactions energy: -331.370 where: short stacking energy: -136.779 Base-Backbone interact. energy: -0.064 local terms energy: -142.896912 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -38.166 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -427.766887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.766887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.477110 (E_RNA) where: Base-Base interactions energy: -305.662 where: short stacking energy: -124.300 Base-Backbone interact. energy: -0.143 local terms energy: -128.672647 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 6.710 (S_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: 484 Temperature: 1.250000 Total energy: -421.575213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.575213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.170454 (E_RNA) where: Base-Base interactions energy: -296.802 where: short stacking energy: -118.192 Base-Backbone interact. energy: -0.345 local terms energy: -131.023454 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 6.595 (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: 8 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -349.241072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.241072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.340605 (E_RNA) where: Base-Base interactions energy: -239.776 where: short stacking energy: -85.581 Base-Backbone interact. energy: -1.401 local terms energy: -112.163223 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -20.536 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -385.982141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.982141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.259853 (E_RNA) where: Base-Base interactions energy: -267.011 where: short stacking energy: -121.656 Base-Backbone interact. energy: -0.922 local terms energy: -120.327309 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -36.283 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -521.873931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.873931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.413956 (E_RNA) where: Base-Base interactions energy: -359.000 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.311 local terms energy: -169.102308 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 6.540 (S_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: 485 Temperature: 0.950000 Total energy: -524.927348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.927348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.864944 (E_RNA) where: Base-Base interactions energy: -368.114 where: short stacking energy: -150.372 Base-Backbone interact. energy: -0.235 local terms energy: -164.516272 where: bonds (distance) C4'-P energy: -32.196 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 7.938 (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: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -521.285833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.285833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.720083 (E_RNA) where: Base-Base interactions energy: -370.862 where: short stacking energy: -146.813 Base-Backbone interact. energy: -0.166 local terms energy: -157.691495 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 7.434 (S_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: 485 Temperature: 1.050000 Total energy: -507.472421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.472421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.418519 (E_RNA) where: Base-Base interactions energy: -352.470 where: short stacking energy: -146.682 Base-Backbone interact. energy: -0.172 local terms energy: -161.776088 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -506.221436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.221436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.702970 (E_RNA) where: Base-Base interactions energy: -370.163 where: short stacking energy: -145.260 Base-Backbone interact. energy: 1.146 local terms energy: -142.686418 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 5.482 (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: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -437.141132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.141132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.769065 (E_RNA) where: Base-Base interactions energy: -316.249 where: short stacking energy: -133.453 Base-Backbone interact. energy: -0.437 local terms energy: -129.082956 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 8.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -447.717146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.717146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.422494 (E_RNA) where: Base-Base interactions energy: -330.778 where: short stacking energy: -135.911 Base-Backbone interact. energy: -0.578 local terms energy: -122.066571 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -36.478 Dist. restrs. and SS energy: 5.705 (S_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: -363.222241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.222241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.070123 (E_RNA) where: Base-Base interactions energy: -255.375 where: short stacking energy: -102.192 Base-Backbone interact. energy: -0.404 local terms energy: -111.291963 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -19.246 Dist. restrs. and SS energy: 3.848 (S_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: 485 Temperature: 1.300000 Total energy: -370.609865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.609865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.205465 (E_RNA) where: Base-Base interactions energy: -264.652 where: short stacking energy: -110.586 Base-Backbone interact. energy: -0.773 local terms energy: -106.780718 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 1.596 (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: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -371.169238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.169238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.597683 (E_RNA) where: Base-Base interactions energy: -271.334 where: short stacking energy: -111.940 Base-Backbone interact. energy: -0.776 local terms energy: -100.488004 where: bonds (distance) C4'-P energy: -9.298 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 1.428 (S_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: 486 Temperature: 0.900000 Total energy: -541.022529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.022529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.256106 (E_RNA) where: Base-Base interactions energy: -374.532 where: short stacking energy: -155.768 Base-Backbone interact. energy: 0.466 local terms energy: -171.190307 where: bonds (distance) C4'-P energy: -32.449 bonds (distance) P-C4' energy: -32.765 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 4.234 (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: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -513.046986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.046986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.883410 (E_RNA) where: Base-Base interactions energy: -352.652 where: short stacking energy: -149.817 Base-Backbone interact. energy: -0.833 local terms energy: -165.399070 where: bonds (distance) C4'-P energy: -33.115 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 5.836 (S_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: 486 Temperature: 1.000000 Total energy: -518.044598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.044598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.172846 (E_RNA) where: Base-Base interactions energy: -369.992 where: short stacking energy: -156.444 Base-Backbone interact. energy: 0.080 local terms energy: -154.260825 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 6.128 (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: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -512.502341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.502341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.368309 (E_RNA) where: Base-Base interactions energy: -360.164 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.401 local terms energy: -159.803467 where: bonds (distance) C4'-P energy: -31.245 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 7.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -497.383431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.383431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.965711 (E_RNA) where: Base-Base interactions energy: -363.914 where: short stacking energy: -147.114 Base-Backbone interact. energy: 2.714 local terms energy: -141.765604 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -42.761 Dist. restrs. and SS energy: 5.582 (S_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: 486 Temperature: 1.150000 Total energy: -436.694842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.694842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.048788 (E_RNA) where: Base-Base interactions energy: -308.785 where: short stacking energy: -129.152 Base-Backbone interact. energy: -1.409 local terms energy: -134.854346 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -32.946 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 8.354 (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: 10 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -455.241452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.241452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.225983 (E_RNA) where: Base-Base interactions energy: -328.218 where: short stacking energy: -130.976 Base-Backbone interact. energy: -1.171 local terms energy: -129.836730 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 3.985 (S_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: 486 Temperature: 1.250000 Total energy: -380.162212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.162212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.759950 (E_RNA) where: Base-Base interactions energy: -267.500 where: short stacking energy: -97.746 Base-Backbone interact. energy: -1.248 local terms energy: -115.011717 where: bonds (distance) C4'-P energy: -30.221 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -27.999 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -17.268 Dist. restrs. and SS energy: 3.598 (S_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: 486 Temperature: 1.300000 Total energy: -405.510010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.510010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.427190 (E_RNA) where: Base-Base interactions energy: -280.424 where: short stacking energy: -123.847 Base-Backbone interact. energy: -0.308 local terms energy: -126.694523 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -27.313 Dist. restrs. and SS energy: 1.917 (S_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: 486 Temperature: 1.350000 Total energy: -375.348471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.348471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.658274 (E_RNA) where: Base-Base interactions energy: -241.916 where: short stacking energy: -106.696 Base-Backbone interact. energy: -0.955 local terms energy: -134.787813 where: bonds (distance) C4'-P energy: -27.367 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 2.310 (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: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -550.759615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.759615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.166990 (E_RNA) where: Base-Base interactions energy: -395.504 where: short stacking energy: -157.316 Base-Backbone interact. energy: -0.296 local terms energy: -160.367183 where: bonds (distance) C4'-P energy: -31.703 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 5.407 (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: 5 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -529.669394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.669394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.812226 (E_RNA) where: Base-Base interactions energy: -375.355 where: short stacking energy: -159.774 Base-Backbone interact. energy: 1.242 local terms energy: -160.699659 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -47.055 Dist. restrs. and SS energy: 5.143 (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: 487 Temperature: 1.000000 Total energy: -503.779100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.779100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.882697 (E_RNA) where: Base-Base interactions energy: -353.068 where: short stacking energy: -153.256 Base-Backbone interact. energy: -0.156 local terms energy: -157.658930 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 7.104 (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: 4 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -502.585269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.585269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.798693 (E_RNA) where: Base-Base interactions energy: -359.309 where: short stacking energy: -143.378 Base-Backbone interact. energy: -0.640 local terms energy: -146.849484 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -46.380 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -484.714275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.714275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.222648 (E_RNA) where: Base-Base interactions energy: -341.018 where: short stacking energy: -148.812 Base-Backbone interact. energy: -0.020 local terms energy: -151.184971 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -32.702 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 7.508 (S_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: 487 Temperature: 1.150000 Total energy: -478.206927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.206927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.154398 (E_RNA) where: Base-Base interactions energy: -342.014 where: short stacking energy: -138.914 Base-Backbone interact. energy: -0.387 local terms energy: -139.753208 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -38.835 Dist. restrs. and SS energy: 3.947 (S_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: 487 Temperature: 1.200000 Total energy: -440.419096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.419096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.113164 (E_RNA) where: Base-Base interactions energy: -305.164 where: short stacking energy: -132.826 Base-Backbone interact. energy: -0.803 local terms energy: -138.146769 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 3.694 (S_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: 487 Temperature: 1.250000 Total energy: -390.458923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.458923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.833239 (E_RNA) where: Base-Base interactions energy: -266.150 where: short stacking energy: -115.087 Base-Backbone interact. energy: -0.387 local terms energy: -126.295986 where: bonds (distance) C4'-P energy: -31.840 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -28.649 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -361.750630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.750630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.463811 (E_RNA) where: Base-Base interactions energy: -252.101 where: short stacking energy: -104.101 Base-Backbone interact. energy: -0.311 local terms energy: -112.051473 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -16.830 Dist. restrs. and SS energy: 2.713 (S_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: 487 Temperature: 1.350000 Total energy: -375.877806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.877806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.240383 (E_RNA) where: Base-Base interactions energy: -257.002 where: short stacking energy: -114.750 Base-Backbone interact. energy: -0.903 local terms energy: -120.334928 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 2.363 (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: 488 Temperature: 0.900000 Total energy: -539.380979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.380979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.017788 (E_RNA) where: Base-Base interactions energy: -386.753 where: short stacking energy: -157.707 Base-Backbone interact. energy: -0.174 local terms energy: -157.090441 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -29.889 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -524.438420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.438420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.865806 (E_RNA) where: Base-Base interactions energy: -367.754 where: short stacking energy: -165.450 Base-Backbone interact. energy: -0.176 local terms energy: -162.935723 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 6.427 (S_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: 488 Temperature: 1.000000 Total energy: -511.364251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.364251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.832881 (E_RNA) where: Base-Base interactions energy: -358.457 where: short stacking energy: -158.565 Base-Backbone interact. energy: -0.290 local terms energy: -159.086060 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 6.469 (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: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -498.569319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.569319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.142298 (E_RNA) where: Base-Base interactions energy: -343.108 where: short stacking energy: -149.869 Base-Backbone interact. energy: -0.063 local terms energy: -158.971144 where: bonds (distance) C4'-P energy: -28.853 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -34.716 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 3.573 (S_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: 488 Temperature: 1.100000 Total energy: -474.989425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.989425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.501894 (E_RNA) where: Base-Base interactions energy: -340.894 where: short stacking energy: -138.229 Base-Backbone interact. energy: -0.272 local terms energy: -141.336404 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -32.974 Dist. restrs. and SS energy: 7.512 (S_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: 488 Temperature: 1.150000 Total energy: -471.547185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.547185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.891217 (E_RNA) where: Base-Base interactions energy: -321.156 where: short stacking energy: -141.164 Base-Backbone interact. energy: -0.063 local terms energy: -154.672120 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 4.344 (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: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -454.018024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.018024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.431771 (E_RNA) where: Base-Base interactions energy: -327.485 where: short stacking energy: -135.284 Base-Backbone interact. energy: -0.083 local terms energy: -133.863604 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -40.391 Dist. restrs. and SS energy: 7.414 (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: 488 Temperature: 1.250000 Total energy: -416.410039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.410039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.951062 (E_RNA) where: Base-Base interactions energy: -289.380 where: short stacking energy: -109.823 Base-Backbone interact. energy: -0.967 local terms energy: -127.603761 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -378.579103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.579103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.470382 (E_RNA) where: Base-Base interactions energy: -252.310 where: short stacking energy: -110.478 Base-Backbone interact. energy: -0.235 local terms energy: -130.924873 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -332.414645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.414645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.242675 (E_RNA) where: Base-Base interactions energy: -235.435 where: short stacking energy: -99.886 Base-Backbone interact. energy: -0.710 local terms energy: -103.097888 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -18.589 Dist. restrs. and SS energy: 6.828 (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: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -537.636319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.636319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.318465 (E_RNA) where: Base-Base interactions energy: -380.485 where: short stacking energy: -157.645 Base-Backbone interact. energy: -0.806 local terms energy: -162.027224 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -44.321 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -527.981895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.981895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.159713 (E_RNA) where: Base-Base interactions energy: -376.168 where: short stacking energy: -151.483 Base-Backbone interact. energy: -1.958 local terms energy: -156.033733 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 6.178 (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: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -520.305055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.305055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.479761 (E_RNA) where: Base-Base interactions energy: -375.473 where: short stacking energy: -154.315 Base-Backbone interact. energy: -0.117 local terms energy: -151.890006 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -26.995 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -474.285336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.285336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.566156 (E_RNA) where: Base-Base interactions energy: -339.328 where: short stacking energy: -142.867 Base-Backbone interact. energy: -0.150 local terms energy: -141.088836 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -36.005 flat angles P-C4'-P energy: -21.145 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 6.281 (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: 3 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -494.646187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.646187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.724111 (E_RNA) where: Base-Base interactions energy: -344.341 where: short stacking energy: -141.125 Base-Backbone interact. energy: -0.698 local terms energy: -155.685948 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -42.127 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -474.489475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.489475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.616834 (E_RNA) where: Base-Base interactions energy: -335.677 where: short stacking energy: -147.541 Base-Backbone interact. energy: -0.026 local terms energy: -145.913978 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -42.549 Dist. restrs. and SS energy: 7.127 (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: 489 Temperature: 1.200000 Total energy: -449.414049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.414049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.954620 (E_RNA) where: Base-Base interactions energy: -310.531 where: short stacking energy: -138.665 Base-Backbone interact. energy: -0.476 local terms energy: -145.947806 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -44.535 Dist. restrs. and SS energy: 7.541 (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: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -407.144604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.144604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.221676 (E_RNA) where: Base-Base interactions energy: -295.868 where: short stacking energy: -114.003 Base-Backbone interact. energy: -1.043 local terms energy: -113.310635 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -24.128 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -391.845217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.845217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.224139 (E_RNA) where: Base-Base interactions energy: -266.770 where: short stacking energy: -113.751 Base-Backbone interact. energy: -0.762 local terms energy: -126.691984 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -340.588790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.588790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.561564 (E_RNA) where: Base-Base interactions energy: -241.975 where: short stacking energy: -92.720 Base-Backbone interact. energy: -0.315 local terms energy: -101.271547 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -17.152 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -536.678490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.678490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.410483 (E_RNA) where: Base-Base interactions energy: -385.531 where: short stacking energy: -160.640 Base-Backbone interact. energy: -0.225 local terms energy: -158.654943 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 7.732 (S_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: 490 Temperature: 0.950000 Total energy: -527.730784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.730784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.878286 (E_RNA) where: Base-Base interactions energy: -374.123 where: short stacking energy: -153.455 Base-Backbone interact. energy: -0.259 local terms energy: -157.495912 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -36.945 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -45.254 Dist. restrs. and SS energy: 4.148 (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: 490 Temperature: 1.000000 Total energy: -517.251209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.251209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.981140 (E_RNA) where: Base-Base interactions energy: -379.594 where: short stacking energy: -156.157 Base-Backbone interact. energy: -0.575 local terms energy: -140.812377 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -29.950 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -40.007 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -474.818732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.818732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.713910 (E_RNA) where: Base-Base interactions energy: -327.077 where: short stacking energy: -134.116 Base-Backbone interact. energy: -1.145 local terms energy: -151.491885 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 4.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -479.008484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.008484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.689511 (E_RNA) where: Base-Base interactions energy: -334.105 where: short stacking energy: -145.295 Base-Backbone interact. energy: -0.554 local terms energy: -151.030593 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -39.649 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -477.395794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.395794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.312011 (E_RNA) where: Base-Base interactions energy: -331.948 where: short stacking energy: -139.044 Base-Backbone interact. energy: -0.462 local terms energy: -149.901581 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 4.916 (S_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: 490 Temperature: 1.200000 Total energy: -466.745276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.745276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.060036 (E_RNA) where: Base-Base interactions energy: -321.921 where: short stacking energy: -140.640 Base-Backbone interact. energy: -1.376 local terms energy: -150.762644 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 7.315 (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: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -398.404839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.404839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.157404 (E_RNA) where: Base-Base interactions energy: -283.262 where: short stacking energy: -104.967 Base-Backbone interact. energy: -0.899 local terms energy: -114.996084 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -25.337 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: 9, replica: 8 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -382.816099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.816099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.652946 (E_RNA) where: Base-Base interactions energy: -267.585 where: short stacking energy: -105.321 Base-Backbone interact. energy: -0.930 local terms energy: -118.137138 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 3.837 (S_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: 490 Temperature: 1.350000 Total energy: -380.930332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.930332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.964174 (E_RNA) where: Base-Base interactions energy: -262.377 where: short stacking energy: -105.943 Base-Backbone interact. energy: -0.316 local terms energy: -120.270534 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -531.951985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.951985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.606796 (E_RNA) where: Base-Base interactions energy: -382.729 where: short stacking energy: -159.334 Base-Backbone interact. energy: -0.380 local terms energy: -156.497271 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -43.087 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -530.835174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.835174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.203771 (E_RNA) where: Base-Base interactions energy: -379.943 where: short stacking energy: -151.244 Base-Backbone interact. energy: -0.432 local terms energy: -157.829161 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 7.369 (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: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -539.363518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.363518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.488148 (E_RNA) where: Base-Base interactions energy: -391.756 where: short stacking energy: -162.006 Base-Backbone interact. energy: -0.102 local terms energy: -154.629623 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -45.851 Dist. restrs. and SS energy: 7.125 (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: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -485.717112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.717112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.380577 (E_RNA) where: Base-Base interactions energy: -334.366 where: short stacking energy: -141.721 Base-Backbone interact. energy: -0.358 local terms energy: -155.657297 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -32.918 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -468.809068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.809068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.677163 (E_RNA) where: Base-Base interactions energy: -329.366 where: short stacking energy: -148.497 Base-Backbone interact. energy: -1.069 local terms energy: -145.242546 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -42.865 Dist. restrs. and SS energy: 6.868 (S_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: 491 Temperature: 1.150000 Total energy: -471.518844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.518844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.153427 (E_RNA) where: Base-Base interactions energy: -335.408 where: short stacking energy: -137.592 Base-Backbone interact. energy: -0.821 local terms energy: -141.924581 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -40.753 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -449.887688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.887688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.425222 (E_RNA) where: Base-Base interactions energy: -317.121 where: short stacking energy: -122.548 Base-Backbone interact. energy: -1.509 local terms energy: -135.795424 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -418.624098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.624098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.608560 (E_RNA) where: Base-Base interactions energy: -286.599 where: short stacking energy: -128.659 Base-Backbone interact. energy: -0.259 local terms energy: -137.750845 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 5.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -337.538927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.538927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.900470 (E_RNA) where: Base-Base interactions energy: -219.610 where: short stacking energy: -92.622 Base-Backbone interact. energy: 0.422 local terms energy: -122.712566 where: bonds (distance) C4'-P energy: -25.917 bonds (distance) P-C4' energy: -34.181 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -10.993 Dist. restrs. and SS energy: 4.362 (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: 9 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -374.715862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.715862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.741771 (E_RNA) where: Base-Base interactions energy: -266.427 where: short stacking energy: -110.241 Base-Backbone interact. energy: -0.294 local terms energy: -110.020214 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -30.014 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -527.189097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.189097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.950046 (E_RNA) where: Base-Base interactions energy: -383.633 where: short stacking energy: -155.066 Base-Backbone interact. energy: -0.531 local terms energy: -149.785812 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -25.274 tors. eta vs tors. theta energy: -42.438 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -525.254875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.254875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.634157 (E_RNA) where: Base-Base interactions energy: -369.976 where: short stacking energy: -151.520 Base-Backbone interact. energy: 0.786 local terms energy: -162.444152 where: bonds (distance) C4'-P energy: -31.651 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 6.379 (S_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: 492 Temperature: 1.000000 Total energy: -513.378411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.378411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.170736 (E_RNA) where: Base-Base interactions energy: -375.652 where: short stacking energy: -146.099 Base-Backbone interact. energy: 0.694 local terms energy: -142.212869 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -506.323711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.323711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.845630 (E_RNA) where: Base-Base interactions energy: -354.000 where: short stacking energy: -148.972 Base-Backbone interact. energy: -0.045 local terms energy: -157.801245 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -43.305 Dist. restrs. and SS energy: 5.522 (S_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: 492 Temperature: 1.100000 Total energy: -482.382143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.382143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.256833 (E_RNA) where: Base-Base interactions energy: -331.537 where: short stacking energy: -145.243 Base-Backbone interact. energy: -0.349 local terms energy: -160.370687 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 9.875 (S_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: 492 Temperature: 1.150000 Total energy: -458.286900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.286900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.749886 (E_RNA) where: Base-Base interactions energy: -320.865 where: short stacking energy: -128.114 Base-Backbone interact. energy: 0.717 local terms energy: -144.601827 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -450.309892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.309892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.855001 (E_RNA) where: Base-Base interactions energy: -326.286 where: short stacking energy: -133.217 Base-Backbone interact. energy: -0.773 local terms energy: -130.795430 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -38.668 Dist. restrs. and SS energy: 7.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -452.226488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.226488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.494808 (E_RNA) where: Base-Base interactions energy: -327.011 where: short stacking energy: -140.997 Base-Backbone interact. energy: -0.247 local terms energy: -132.236953 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -408.324971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.324971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.056684 (E_RNA) where: Base-Base interactions energy: -282.354 where: short stacking energy: -130.048 Base-Backbone interact. energy: -1.108 local terms energy: -128.594732 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -31.511 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -344.216313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.216313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.293888 (E_RNA) where: Base-Base interactions energy: -229.623 where: short stacking energy: -93.432 Base-Backbone interact. energy: -1.884 local terms energy: -114.787497 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -531.505657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.505657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.890709 (E_RNA) where: Base-Base interactions energy: -385.451 where: short stacking energy: -155.379 Base-Backbone interact. energy: -0.192 local terms energy: -153.248194 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 7.385 (S_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: 493 Temperature: 0.950000 Total energy: -530.927111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.927111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.657425 (E_RNA) where: Base-Base interactions energy: -374.812 where: short stacking energy: -148.312 Base-Backbone interact. energy: -0.601 local terms energy: -160.244846 where: bonds (distance) C4'-P energy: -34.991 bonds (distance) P-C4' energy: -32.880 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 4.730 (S_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: 493 Temperature: 1.000000 Total energy: -506.590275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.590275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.507078 (E_RNA) where: Base-Base interactions energy: -357.234 where: short stacking energy: -149.076 Base-Backbone interact. energy: -0.133 local terms energy: -156.139859 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 6.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -503.229419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.229419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.119315 (E_RNA) where: Base-Base interactions energy: -372.609 where: short stacking energy: -145.671 Base-Backbone interact. energy: -1.037 local terms energy: -135.474191 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 5.890 (S_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: 493 Temperature: 1.100000 Total energy: -467.412468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.412468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.914112 (E_RNA) where: Base-Base interactions energy: -331.279 where: short stacking energy: -136.729 Base-Backbone interact. energy: -0.036 local terms energy: -142.599715 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -23.773 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 6.502 (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: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -459.024084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.024084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.374778 (E_RNA) where: Base-Base interactions energy: -314.445 where: short stacking energy: -146.183 Base-Backbone interact. energy: -0.032 local terms energy: -149.897688 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -45.135 Dist. restrs. and SS energy: 5.351 (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: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -445.515671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.515671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.793309 (E_RNA) where: Base-Base interactions energy: -318.797 where: short stacking energy: -136.780 Base-Backbone interact. energy: -0.373 local terms energy: -131.622674 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -35.957 Dist. restrs. and SS energy: 5.278 (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: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -438.547445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.547445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.077422 (E_RNA) where: Base-Base interactions energy: -316.845 where: short stacking energy: -135.029 Base-Backbone interact. energy: -0.308 local terms energy: -124.924578 where: bonds (distance) C4'-P energy: -20.761 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 3.530 (S_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: 493 Temperature: 1.300000 Total energy: -389.397668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.397668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.050691 (E_RNA) where: Base-Base interactions energy: -263.951 where: short stacking energy: -116.122 Base-Backbone interact. energy: -0.908 local terms energy: -129.191836 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -27.917 Dist. restrs. and SS energy: 4.653 (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: 8 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -369.412790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.412790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.741076 (E_RNA) where: Base-Base interactions energy: -255.890 where: short stacking energy: -94.323 Base-Backbone interact. energy: -0.212 local terms energy: -114.639288 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -16.819 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -540.549917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.549917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.846830 (E_RNA) where: Base-Base interactions energy: -385.490 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.754 local terms energy: -160.602925 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -33.044 flat angles C4'-P-C4' energy: -31.940 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 6.297 (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: 5 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -524.654614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.654614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.366417 (E_RNA) where: Base-Base interactions energy: -368.661 where: short stacking energy: -146.832 Base-Backbone interact. energy: -0.717 local terms energy: -159.989237 where: bonds (distance) C4'-P energy: -31.877 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 4.712 (S_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: 494 Temperature: 1.000000 Total energy: -499.348119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.348119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.618846 (E_RNA) where: Base-Base interactions energy: -359.090 where: short stacking energy: -142.293 Base-Backbone interact. energy: -0.254 local terms energy: -144.274652 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -31.612 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 4.271 (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: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -495.709086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.709086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.039399 (E_RNA) where: Base-Base interactions energy: -350.794 where: short stacking energy: -145.318 Base-Backbone interact. energy: -1.405 local terms energy: -149.839878 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -26.176 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -465.800877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.800877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.358470 (E_RNA) where: Base-Base interactions energy: -337.082 where: short stacking energy: -134.393 Base-Backbone interact. energy: -0.034 local terms energy: -132.241568 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 3.558 (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: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -470.414596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.414596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.291968 (E_RNA) where: Base-Base interactions energy: -323.901 where: short stacking energy: -144.210 Base-Backbone interact. energy: -0.211 local terms energy: -152.180117 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -31.281 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 5.877 (S_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: -428.161130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.161130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.080964 (E_RNA) where: Base-Base interactions energy: -281.151 where: short stacking energy: -116.785 Base-Backbone interact. energy: -0.901 local terms energy: -147.029132 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -34.688 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -32.236 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: 494 Temperature: 1.250000 Total energy: -406.885630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.885630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.238490 (E_RNA) where: Base-Base interactions energy: -277.147 where: short stacking energy: -126.368 Base-Backbone interact. energy: -0.031 local terms energy: -132.060501 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 2.353 (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: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -369.933114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.933114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.293423 (E_RNA) where: Base-Base interactions energy: -243.494 where: short stacking energy: -99.177 Base-Backbone interact. energy: 1.599 local terms energy: -132.398401 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: 4.360 (S_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: 494 Temperature: 1.350000 Total energy: -372.086650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.086650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.348366 (E_RNA) where: Base-Base interactions energy: -250.262 where: short stacking energy: -90.007 Base-Backbone interact. energy: 0.118 local terms energy: -123.203766 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 1.262 (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: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -537.516016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.516016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.755574 (E_RNA) where: Base-Base interactions energy: -378.068 where: short stacking energy: -155.550 Base-Backbone interact. energy: -0.040 local terms energy: -166.648057 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -48.638 Dist. restrs. and SS energy: 7.240 (S_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: -529.300813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.300813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.251664 (E_RNA) where: Base-Base interactions energy: -372.364 where: short stacking energy: -148.968 Base-Backbone interact. energy: -0.599 local terms energy: -161.288867 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: 4.951 (S_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: 495 Temperature: 1.000000 Total energy: -500.099240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.099240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.229336 (E_RNA) where: Base-Base interactions energy: -352.301 where: short stacking energy: -148.635 Base-Backbone interact. energy: -0.064 local terms energy: -153.863850 where: bonds (distance) C4'-P energy: -32.085 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 6.130 (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: 495 Temperature: 1.050000 Total energy: -484.534986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.534986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.218213 (E_RNA) where: Base-Base interactions energy: -336.197 where: short stacking energy: -139.976 Base-Backbone interact. energy: -0.477 local terms energy: -153.544570 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 5.683 (S_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: 495 Temperature: 1.100000 Total energy: -471.433272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.433272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.828064 (E_RNA) where: Base-Base interactions energy: -343.948 where: short stacking energy: -151.777 Base-Backbone interact. energy: -0.065 local terms energy: -135.814954 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 8.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -439.223369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.223369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.468665 (E_RNA) where: Base-Base interactions energy: -322.186 where: short stacking energy: -115.379 Base-Backbone interact. energy: 1.409 local terms energy: -125.691401 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -16.559 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -32.497 Dist. restrs. and SS energy: 7.245 (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: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -467.199346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.199346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.791851 (E_RNA) where: Base-Base interactions energy: -324.482 where: short stacking energy: -136.700 Base-Backbone interact. energy: -0.293 local terms energy: -148.016997 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -33.442 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -43.393 Dist. restrs. and SS energy: 5.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -387.081557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.081557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.514271 (E_RNA) where: Base-Base interactions energy: -277.681 where: short stacking energy: -117.136 Base-Backbone interact. energy: -0.267 local terms energy: -111.566324 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 2.433 (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: 495 Temperature: 1.300000 Total energy: -402.451194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.451194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.748092 (E_RNA) where: Base-Base interactions energy: -288.650 where: short stacking energy: -128.110 Base-Backbone interact. energy: -0.874 local terms energy: -115.224443 where: bonds (distance) C4'-P energy: -11.266 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -374.986068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.986068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.699851 (E_RNA) where: Base-Base interactions energy: -260.432 where: short stacking energy: -113.099 Base-Backbone interact. energy: -0.056 local terms energy: -118.211576 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 3.714 (S_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: -534.414724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.414724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.424491 (E_RNA) where: Base-Base interactions energy: -381.018 where: short stacking energy: -137.737 Base-Backbone interact. energy: -0.181 local terms energy: -159.224677 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -40.843 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -522.979572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.979572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.390115 (E_RNA) where: Base-Base interactions energy: -381.412 where: short stacking energy: -152.555 Base-Backbone interact. energy: 1.494 local terms energy: -149.472042 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: 6.411 (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: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -508.529120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.529120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.670407 (E_RNA) where: Base-Base interactions energy: -355.775 where: short stacking energy: -139.183 Base-Backbone interact. energy: -0.645 local terms energy: -156.250070 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -43.257 Dist. restrs. and SS energy: 4.141 (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: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -492.568293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.568293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.422234 (E_RNA) where: Base-Base interactions energy: -354.816 where: short stacking energy: -145.195 Base-Backbone interact. energy: -1.027 local terms energy: -144.579318 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -43.028 Dist. restrs. and SS energy: 7.854 (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: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -481.049117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.049117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.659034 (E_RNA) where: Base-Base interactions energy: -337.321 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.169 local terms energy: -150.169218 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -44.059 Dist. restrs. and SS energy: 6.610 (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: 10 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -438.921904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.921904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.825258 (E_RNA) where: Base-Base interactions energy: -301.545 where: short stacking energy: -122.740 Base-Backbone interact. energy: -0.148 local terms energy: -142.131939 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -38.140 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: 7, replica: 9 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -421.393833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.393833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.738256 (E_RNA) where: Base-Base interactions energy: -292.959 where: short stacking energy: -120.191 Base-Backbone interact. energy: -0.346 local terms energy: -129.432637 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -30.257 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -440.576414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.576414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.287894 (E_RNA) where: Base-Base interactions energy: -301.669 where: short stacking energy: -125.166 Base-Backbone interact. energy: -0.104 local terms energy: -143.514732 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 4.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -377.241338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.241338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.129602 (E_RNA) where: Base-Base interactions energy: -268.020 where: short stacking energy: -117.089 Base-Backbone interact. energy: 0.004 local terms energy: -111.113522 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -25.552 Dist. restrs. and SS energy: 1.888 (S_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: 496 Temperature: 1.350000 Total energy: -392.322862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.322862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.567828 (E_RNA) where: Base-Base interactions energy: -271.486 where: short stacking energy: -113.598 Base-Backbone interact. energy: -0.109 local terms energy: -122.973306 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -525.733274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.733274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.148010 (E_RNA) where: Base-Base interactions energy: -371.278 where: short stacking energy: -147.380 Base-Backbone interact. energy: -2.124 local terms energy: -156.746793 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -31.623 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -39.512 Dist. restrs. and SS energy: 4.415 (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: 6 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -526.681075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.681075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.146781 (E_RNA) where: Base-Base interactions energy: -367.001 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.195 local terms energy: -165.950397 where: bonds (distance) C4'-P energy: -33.493 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 6.466 (S_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: 497 Temperature: 1.000000 Total energy: -521.051202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.051202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.079600 (E_RNA) where: Base-Base interactions energy: -363.472 where: short stacking energy: -144.685 Base-Backbone interact. energy: -0.015 local terms energy: -162.592495 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -477.168600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.168600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.370537 (E_RNA) where: Base-Base interactions energy: -335.737 where: short stacking energy: -138.318 Base-Backbone interact. energy: -0.938 local terms energy: -145.694875 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -42.171 Dist. restrs. and SS energy: 5.202 (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: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -497.689496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.689496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.068314 (E_RNA) where: Base-Base interactions energy: -352.923 where: short stacking energy: -158.082 Base-Backbone interact. energy: -0.436 local terms energy: -150.709145 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 6.379 (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: 9 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -434.568883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.568883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.791576 (E_RNA) where: Base-Base interactions energy: -287.933 where: short stacking energy: -136.208 Base-Backbone interact. energy: -1.666 local terms energy: -146.192327 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -423.002705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.002705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.517321 (E_RNA) where: Base-Base interactions energy: -283.271 where: short stacking energy: -113.029 Base-Backbone interact. energy: -0.259 local terms energy: -141.987198 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 2.515 (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: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -448.279923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.279923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.860855 (E_RNA) where: Base-Base interactions energy: -317.854 where: short stacking energy: -137.876 Base-Backbone interact. energy: -0.054 local terms energy: -137.953100 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -380.242803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.242803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.897965 (E_RNA) where: Base-Base interactions energy: -256.115 where: short stacking energy: -105.863 Base-Backbone interact. energy: -0.270 local terms energy: -126.512695 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -32.291 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -17.543 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 2.655 (S_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: 497 Temperature: 1.350000 Total energy: -404.554142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.554142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.013171 (E_RNA) where: Base-Base interactions energy: -285.549 where: short stacking energy: -128.165 Base-Backbone interact. energy: -0.006 local terms energy: -124.457546 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 5.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -532.597829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.597829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.368452 (E_RNA) where: Base-Base interactions energy: -374.585 where: short stacking energy: -151.076 Base-Backbone interact. energy: -0.089 local terms energy: -163.694259 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -34.976 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 5.771 (S_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: -528.898644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.898644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.116197 (E_RNA) where: Base-Base interactions energy: -383.473 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.313 local terms energy: -151.330142 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 6.218 (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: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -502.759977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.759977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.779848 (E_RNA) where: Base-Base interactions energy: -354.133 where: short stacking energy: -157.408 Base-Backbone interact. energy: -0.007 local terms energy: -154.640531 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -44.166 Dist. restrs. and SS energy: 6.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -482.843236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.843236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.768167 (E_RNA) where: Base-Base interactions energy: -345.849 where: short stacking energy: -147.752 Base-Backbone interact. energy: -0.655 local terms energy: -143.264004 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -39.087 Dist. restrs. and SS energy: 6.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -494.570966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.570966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.026231 (E_RNA) where: Base-Base interactions energy: -340.620 where: short stacking energy: -147.687 Base-Backbone interact. energy: -0.588 local terms energy: -157.817886 where: bonds (distance) C4'-P energy: -33.180 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -24.183 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -439.892521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.892521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.268754 (E_RNA) where: Base-Base interactions energy: -299.625 where: short stacking energy: -124.749 Base-Backbone interact. energy: -2.094 local terms energy: -139.550051 where: bonds (distance) C4'-P energy: -32.378 bonds (distance) P-C4' energy: -31.252 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -31.191 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -448.871055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.871055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.079398 (E_RNA) where: Base-Base interactions energy: -310.492 where: short stacking energy: -135.173 Base-Backbone interact. energy: -1.509 local terms energy: -142.078845 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -432.509973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.509973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.447737 (E_RNA) where: Base-Base interactions energy: -312.468 where: short stacking energy: -124.197 Base-Backbone interact. energy: 2.022 local terms energy: -127.002091 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 4.938 (S_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: 498 Temperature: 1.300000 Total energy: -373.466425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.466425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.878110 (E_RNA) where: Base-Base interactions energy: -267.562 where: short stacking energy: -105.381 Base-Backbone interact. energy: -1.094 local terms energy: -107.222789 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -381.210217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.210217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.772249 (E_RNA) where: Base-Base interactions energy: -248.413 where: short stacking energy: -109.250 Base-Backbone interact. energy: -0.114 local terms energy: -134.245522 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 1.562 (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/QT45-2fa39c03_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: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -536.031746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.031746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.205044 (E_RNA) where: Base-Base interactions energy: -382.460 where: short stacking energy: -158.584 Base-Backbone interact. energy: -0.139 local terms energy: -159.605826 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -30.209 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -50.155 Dist. restrs. and SS energy: 6.173 (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: 5 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -532.344073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.344073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.910550 (E_RNA) where: Base-Base interactions energy: -386.065 where: short stacking energy: -152.057 Base-Backbone interact. energy: -0.389 local terms energy: -152.456845 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 6.566 (S_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: -501.459605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.459605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.521172 (E_RNA) where: Base-Base interactions energy: -351.054 where: short stacking energy: -156.204 Base-Backbone interact. energy: -1.082 local terms energy: -153.385407 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -45.505 Dist. restrs. and SS energy: 4.062 (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: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -499.169807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.169807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.781960 (E_RNA) where: Base-Base interactions energy: -352.034 where: short stacking energy: -153.353 Base-Backbone interact. energy: -0.116 local terms energy: -150.632015 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 3.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -481.208010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.208010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.367718 (E_RNA) where: Base-Base interactions energy: -350.231 where: short stacking energy: -149.273 Base-Backbone interact. energy: -0.066 local terms energy: -138.071038 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -43.074 Dist. restrs. and SS energy: 7.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -482.219185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.219185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.408832 (E_RNA) where: Base-Base interactions energy: -349.580 where: short stacking energy: -150.849 Base-Backbone interact. energy: 0.012 local terms energy: -137.840659 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -451.192415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.192415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.804169 (E_RNA) where: Base-Base interactions energy: -321.607 where: short stacking energy: -139.607 Base-Backbone interact. energy: -0.251 local terms energy: -131.946222 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -34.060 Dist. restrs. and SS energy: 2.612 (S_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: 499 Temperature: 1.250000 Total energy: -428.789923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.789923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.927559 (E_RNA) where: Base-Base interactions energy: -302.958 where: short stacking energy: -121.266 Base-Backbone interact. energy: -0.550 local terms energy: -132.419430 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -30.593 Dist. restrs. and SS energy: 7.138 (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: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -381.618429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.618429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.142198 (E_RNA) where: Base-Base interactions energy: -269.382 where: short stacking energy: -105.173 Base-Backbone interact. energy: -1.937 local terms energy: -113.822931 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -22.179 Dist. restrs. and SS energy: 3.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -388.078920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.078920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.011103 (E_RNA) where: Base-Base interactions energy: -267.165 where: short stacking energy: -109.299 Base-Backbone interact. energy: -0.912 local terms energy: -121.933778 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -31.473 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) 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: 500 Temperature: 0.900000 Total energy: -543.901191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.901191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.964459 (E_RNA) where: Base-Base interactions energy: -383.985 where: short stacking energy: -154.756 Base-Backbone interact. energy: -0.076 local terms energy: -165.903261 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -32.753 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -45.563 Dist. restrs. and SS energy: 6.063 (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: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -505.366763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.366763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.000037 (E_RNA) where: Base-Base interactions energy: -349.432 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.455 local terms energy: -162.112660 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -35.334 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -41.753 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -521.120197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.120197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.450777 (E_RNA) where: Base-Base interactions energy: -376.539 where: short stacking energy: -157.804 Base-Backbone interact. energy: 0.153 local terms energy: -150.065327 where: bonds (distance) C4'-P energy: -32.064 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -47.377 Dist. restrs. and SS energy: 5.331 (S_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: -473.388494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.388494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.275791 (E_RNA) where: Base-Base interactions energy: -335.517 where: short stacking energy: -139.323 Base-Backbone interact. energy: -0.435 local terms energy: -142.323757 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -30.791 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -39.666 Dist. restrs. and SS energy: 4.887 (S_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: 500 Temperature: 1.100000 Total energy: -479.226963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.226963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.218363 (E_RNA) where: Base-Base interactions energy: -333.164 where: short stacking energy: -132.304 Base-Backbone interact. energy: -0.087 local terms energy: -152.968164 where: bonds (distance) C4'-P energy: -33.244 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -460.588383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.588383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.669996 (E_RNA) where: Base-Base interactions energy: -331.381 where: short stacking energy: -141.253 Base-Backbone interact. energy: -0.403 local terms energy: -137.886762 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 9.082 (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: 10 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -452.309307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.309307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.376415 (E_RNA) where: Base-Base interactions energy: -310.486 where: short stacking energy: -139.923 Base-Backbone interact. energy: -0.183 local terms energy: -145.708098 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -42.329 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -435.518916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.518916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.122658 (E_RNA) where: Base-Base interactions energy: -308.540 where: short stacking energy: -120.530 Base-Backbone interact. energy: 1.710 local terms energy: -132.292795 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -32.304 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -31.340 Dist. restrs. and SS energy: 3.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -346.196330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.196330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.594993 (E_RNA) where: Base-Base interactions energy: -239.656 where: short stacking energy: -100.171 Base-Backbone interact. energy: -0.582 local terms energy: -113.356561 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 7.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -373.290919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.290919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.804224 (E_RNA) where: Base-Base interactions energy: -268.778 where: short stacking energy: -96.141 Base-Backbone interact. energy: -0.740 local terms energy: -106.286162 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)